SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((...........(((((((((.((.(((..(((..........))).)))...)).))))))..)))...((((.(.......).))))))).._ nucl1: 34, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 33, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 32, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 22, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 21, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 20, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 19, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 18, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 17, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 2, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 1, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 0, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 93 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((...........(((((((((.((.(((..(((..........))).)))...)).))))))..)))...((((.(.......).))))))).._ nucl1: 34, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 33, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 32, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 22, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 21, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 20, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 19, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 18, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 17, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 2, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 1, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 0, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 93 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((...........(((((((((.((.(((..(((..........))).)))...)).))))))..)))...((((.(.......).))))))).._ nucl1: 34, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 33, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 32, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 22, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 21, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 20, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 19, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 18, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 17, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 2, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 1, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 0, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 93 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((...........(((((((((.((.(((..(((..........))).)))...)).))))))..)))...((((.(.......).))))))).._ nucl1: 34, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 33, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 32, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 22, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 21, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 20, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 19, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 18, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 17, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 2, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 1, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 0, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 93 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((...........(((((((((.((.(((..(((..........))).)))...)).))))))..)))...((((.(.......).))))))).._ nucl1: 34, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 33, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 32, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 22, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 21, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 20, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 19, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 18, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 17, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 2, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 1, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 0, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 93 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((...........(((((((((.((.(((..(((..........))).)))...)).))))))..)))...((((.(.......).))))))).._ nucl1: 34, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 33, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 32, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 22, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 21, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 20, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 19, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 18, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 17, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 2, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 1, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 0, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 93 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((...........(((((((((.((.(((..(((..........))).)))...)).))))))..)))...((((.(.......).))))))).._ nucl1: 34, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 33, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 32, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 22, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 21, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 20, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 19, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 18, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 17, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 2, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 1, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 0, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 93 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((...........(((((((((.((.(((..(((..........))).)))...)).))))))..)))...((((.(.......).))))))).._ nucl1: 34, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 33, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 32, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 22, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 21, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 20, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 19, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 18, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 17, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 2, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 1, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 0, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 93 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((...........(((((((((.((.(((..(((..........))).)))...)).))))))..)))...((((.(.......).))))))).._ nucl1: 34, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 33, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 32, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 22, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 21, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 20, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 19, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 18, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 17, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 2, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 1, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 0, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 93 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A9-fd5c505c/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCAACUUCAACCCUGCACACCAAUCCGCCCAUAACCCAGAGGUCGAAUAGUACUGGAUCCCCCC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((...........(((((((((.((.(((..(((..........))).)))...)).))))))..)))...((((.(.......).))))))).._ nucl1: 34, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 33, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 32, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 22, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 21, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 20, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 19, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 18, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 17, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 2, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 1, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 0, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 93 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 1642.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1642.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299095 (E_RNA) where: Base-Base interactions energy: -5.413 where: short stacking energy: -5.413 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 2021.372 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1642.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1642.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299095 (E_RNA) where: Base-Base interactions energy: -5.413 where: short stacking energy: -5.413 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 2021.372 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1642.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1642.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299095 (E_RNA) where: Base-Base interactions energy: -5.413 where: short stacking energy: -5.413 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 2021.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1642.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1642.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299095 (E_RNA) where: Base-Base interactions energy: -5.413 where: short stacking energy: -5.413 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 2021.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1642.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1642.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299095 (E_RNA) where: Base-Base interactions energy: -5.413 where: short stacking energy: -5.413 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 2021.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1642.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1642.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299095 (E_RNA) where: Base-Base interactions energy: -5.413 where: short stacking energy: -5.413 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 2021.372 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1642.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1642.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299095 (E_RNA) where: Base-Base interactions energy: -5.413 where: short stacking energy: -5.413 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 2021.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1642.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1642.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299095 (E_RNA) where: Base-Base interactions energy: -5.413 where: short stacking energy: -5.413 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 2021.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1642.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1642.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299095 (E_RNA) where: Base-Base interactions energy: -5.413 where: short stacking energy: -5.413 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 2021.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1642.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1642.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299095 (E_RNA) where: Base-Base interactions energy: -5.413 where: short stacking energy: -5.413 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 2021.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -688.778980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.778980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.503007 (E_RNA) where: Base-Base interactions energy: -447.908 where: short stacking energy: -207.864 Base-Backbone interact. energy: -1.576 local terms energy: -261.018536 where: bonds (distance) C4'-P energy: -70.756 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -63.912 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 21.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -730.611909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.611909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.878573 (E_RNA) where: Base-Base interactions energy: -490.832 where: short stacking energy: -210.395 Base-Backbone interact. energy: -0.389 local terms energy: -262.657086 where: bonds (distance) C4'-P energy: -62.919 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -67.561 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 23.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -602.274050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.274050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.337261 (E_RNA) where: Base-Base interactions energy: -394.020 where: short stacking energy: -157.830 Base-Backbone interact. energy: -1.202 local terms energy: -230.115423 where: bonds (distance) C4'-P energy: -58.648 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 23.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -695.874085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.874085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.693832 (E_RNA) where: Base-Base interactions energy: -469.321 where: short stacking energy: -199.900 Base-Backbone interact. energy: -0.492 local terms energy: -241.880265 where: bonds (distance) C4'-P energy: -64.562 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 15.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -629.142383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.142383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.434563 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -175.084 Base-Backbone interact. energy: 0.691 local terms energy: -218.657333 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 13.292 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -608.572874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.572874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.539597 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -177.675 Base-Backbone interact. energy: 1.852 local terms energy: -218.466445 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -63.146 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 15.967 (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: 2 Temperature: 1.200000 Total energy: -680.991315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.991315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.354605 (E_RNA) where: Base-Base interactions energy: -475.161 where: short stacking energy: -197.782 Base-Backbone interact. energy: -0.362 local terms energy: -222.831572 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 17.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -580.970117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.970117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361930 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -158.207 Base-Backbone interact. energy: -1.613 local terms energy: -205.856092 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 14.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -455.386133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.386133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.208136 (E_RNA) where: Base-Base interactions energy: -298.353 where: short stacking energy: -139.704 Base-Backbone interact. energy: 0.213 local terms energy: -203.067860 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 45.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -473.686487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.686487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.505412 (E_RNA) where: Base-Base interactions energy: -317.221 where: short stacking energy: -114.494 Base-Backbone interact. energy: 3.568 local terms energy: -190.853265 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -10.353 Dist. restrs. and SS energy: 30.819 (S_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: -734.644426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.644426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.901642 (E_RNA) where: Base-Base interactions energy: -498.152 where: short stacking energy: -198.723 Base-Backbone interact. energy: -0.064 local terms energy: -253.685051 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -69.591 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -38.862 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -801.241868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.241868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.246025 (E_RNA) where: Base-Base interactions energy: -546.888 where: short stacking energy: -233.518 Base-Backbone interact. energy: -0.516 local terms energy: -262.841346 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -58.942 Dist. restrs. and SS energy: 9.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -703.113104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.113104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.819001 (E_RNA) where: Base-Base interactions energy: -448.074 where: short stacking energy: -182.961 Base-Backbone interact. energy: 1.515 local terms energy: -275.260317 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -72.016 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 18.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -771.833042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.833042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.706541 (E_RNA) where: Base-Base interactions energy: -530.717 where: short stacking energy: -211.684 Base-Backbone interact. energy: -1.443 local terms energy: -244.547179 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -61.988 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -43.959 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -710.095787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.095787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.793351 (E_RNA) where: Base-Base interactions energy: -471.773 where: short stacking energy: -192.572 Base-Backbone interact. energy: -0.773 local terms energy: -244.247504 where: bonds (distance) C4'-P energy: -66.906 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -786.889033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.889033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.441128 (E_RNA) where: Base-Base interactions energy: -521.094 where: short stacking energy: -235.552 Base-Backbone interact. energy: 0.278 local terms energy: -277.626006 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -67.992 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -64.532 Dist. restrs. and SS energy: 11.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -708.090279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.090279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.649504 (E_RNA) where: Base-Base interactions energy: -493.477 where: short stacking energy: -205.000 Base-Backbone interact. energy: 2.087 local terms energy: -222.259662 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 5.559 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -550.970961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.970961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.898762 (E_RNA) where: Base-Base interactions energy: -380.674 where: short stacking energy: -153.785 Base-Backbone interact. energy: 0.083 local terms energy: -190.307663 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 19.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -660.004890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.004890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.808118 (E_RNA) where: Base-Base interactions energy: -455.153 where: short stacking energy: -176.407 Base-Backbone interact. energy: -1.750 local terms energy: -219.905255 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 16.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -531.126406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.126406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.053030 (E_RNA) where: Base-Base interactions energy: -369.834 where: short stacking energy: -152.943 Base-Backbone interact. energy: -1.342 local terms energy: -188.877453 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 28.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -859.118405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.118405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.224972 (E_RNA) where: Base-Base interactions energy: -589.299 where: short stacking energy: -265.379 Base-Backbone interact. energy: -0.915 local terms energy: -284.010915 where: bonds (distance) C4'-P energy: -61.516 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -63.358 Dist. restrs. and SS energy: 15.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -780.103871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.103871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.695670 (E_RNA) where: Base-Base interactions energy: -512.833 where: short stacking energy: -215.246 Base-Backbone interact. energy: -1.513 local terms energy: -269.349706 where: bonds (distance) C4'-P energy: -65.064 bonds (distance) P-C4' energy: -63.205 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -873.564757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.564757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.252045 (E_RNA) where: Base-Base interactions energy: -596.626 where: short stacking energy: -270.199 Base-Backbone interact. energy: -0.111 local terms energy: -277.515261 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -64.990 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -63.897 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -742.613448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.613448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.887213 (E_RNA) where: Base-Base interactions energy: -493.701 where: short stacking energy: -209.022 Base-Backbone interact. energy: 1.626 local terms energy: -263.812784 where: bonds (distance) C4'-P energy: -59.606 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 13.274 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -814.928786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.928786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.841604 (E_RNA) where: Base-Base interactions energy: -547.081 where: short stacking energy: -253.990 Base-Backbone interact. energy: -0.512 local terms energy: -275.248557 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -60.623 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -71.104 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -712.757998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.757998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.478757 (E_RNA) where: Base-Base interactions energy: -486.467 where: short stacking energy: -222.597 Base-Backbone interact. energy: 2.353 local terms energy: -240.364460 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: 11.721 (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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -735.373595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.373595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.439923 (E_RNA) where: Base-Base interactions energy: -502.569 where: short stacking energy: -193.557 Base-Backbone interact. energy: -1.341 local terms energy: -235.529647 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -570.829951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.829951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.246179 (E_RNA) where: Base-Base interactions energy: -383.838 where: short stacking energy: -166.470 Base-Backbone interact. energy: 1.081 local terms energy: -202.489615 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 14.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -622.911523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.911523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.361083 (E_RNA) where: Base-Base interactions energy: -422.295 where: short stacking energy: -172.482 Base-Backbone interact. energy: 0.084 local terms energy: -228.150694 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 27.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -655.628923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.628923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.230168 (E_RNA) where: Base-Base interactions energy: -455.156 where: short stacking energy: -190.121 Base-Backbone interact. energy: -0.293 local terms energy: -208.781087 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 8.601 (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: 5 Temperature: 0.900000 Total energy: -882.991663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.991663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.320403 (E_RNA) where: Base-Base interactions energy: -604.572 where: short stacking energy: -262.058 Base-Backbone interact. energy: -0.612 local terms energy: -290.136758 where: bonds (distance) C4'-P energy: -61.359 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -64.732 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -65.503 Dist. restrs. and SS energy: 12.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -935.540057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.540057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.430669 (E_RNA) where: Base-Base interactions energy: -649.222 where: short stacking energy: -293.768 Base-Backbone interact. energy: -1.820 local terms energy: -286.389078 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -62.924 flat angles C4'-P-C4' energy: -69.395 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -67.576 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -786.789538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.789538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.135605 (E_RNA) where: Base-Base interactions energy: -536.871 where: short stacking energy: -247.350 Base-Backbone interact. energy: -0.403 local terms energy: -259.861690 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -64.262 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -883.143221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.143221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.207256 (E_RNA) where: Base-Base interactions energy: -590.607 where: short stacking energy: -274.667 Base-Backbone interact. energy: -1.429 local terms energy: -301.170553 where: bonds (distance) C4'-P energy: -65.038 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -67.522 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -79.937 Dist. restrs. and SS energy: 10.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -732.094249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.094249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.130025 (E_RNA) where: Base-Base interactions energy: -481.239 where: short stacking energy: -243.982 Base-Backbone interact. energy: 0.054 local terms energy: -262.945373 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -55.647 Dist. restrs. and SS energy: 12.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -782.087802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.087802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.456382 (E_RNA) where: Base-Base interactions energy: -528.222 where: short stacking energy: -222.826 Base-Backbone interact. energy: -2.223 local terms energy: -257.011486 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -58.130 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -713.457839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.457839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.957908 (E_RNA) where: Base-Base interactions energy: -484.100 where: short stacking energy: -202.333 Base-Backbone interact. energy: -0.845 local terms energy: -234.012083 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 5.500 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -634.402610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.402610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.311261 (E_RNA) where: Base-Base interactions energy: -446.638 where: short stacking energy: -200.007 Base-Backbone interact. energy: -1.735 local terms energy: -212.939066 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 26.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -565.790874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.790874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.155759 (E_RNA) where: Base-Base interactions energy: -364.175 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.957 local terms energy: -216.023389 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 15.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -697.090477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.090477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.782390 (E_RNA) where: Base-Base interactions energy: -488.212 where: short stacking energy: -190.811 Base-Backbone interact. energy: -0.790 local terms energy: -211.780085 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -965.646796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.646796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.533765 (E_RNA) where: Base-Base interactions energy: -668.653 where: short stacking energy: -292.198 Base-Backbone interact. energy: -1.045 local terms energy: -296.835812 where: bonds (distance) C4'-P energy: -61.351 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -68.192 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -876.779989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.779989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.111032 (E_RNA) where: Base-Base interactions energy: -589.752 where: short stacking energy: -269.688 Base-Backbone interact. energy: -1.316 local terms energy: -298.042878 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -65.476 flat angles C4'-P-C4' energy: -64.391 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -71.488 Dist. restrs. and SS energy: 12.331 (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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -950.844974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.844974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.210953 (E_RNA) where: Base-Base interactions energy: -648.963 where: short stacking energy: -300.566 Base-Backbone interact. energy: -0.739 local terms energy: -309.509220 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -70.624 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -80.913 Dist. restrs. and SS energy: 8.366 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -755.736953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.736953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.219146 (E_RNA) where: Base-Base interactions energy: -513.097 where: short stacking energy: -208.249 Base-Backbone interact. energy: -1.409 local terms energy: -249.713601 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -68.484 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 8.482 (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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -800.937877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.937877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.358330 (E_RNA) where: Base-Base interactions energy: -545.519 where: short stacking energy: -243.953 Base-Backbone interact. energy: 0.257 local terms energy: -261.096863 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -61.209 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -60.232 Dist. restrs. and SS energy: 5.420 (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: 6 Temperature: 1.150000 Total energy: -746.426743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.426743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.653129 (E_RNA) where: Base-Base interactions energy: -486.404 where: short stacking energy: -215.862 Base-Backbone interact. energy: -1.171 local terms energy: -266.078959 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -66.335 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -60.398 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -730.377020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.377020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.801241 (E_RNA) where: Base-Base interactions energy: -498.675 where: short stacking energy: -220.685 Base-Backbone interact. energy: -0.363 local terms energy: -236.763408 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 5.424 (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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -659.855494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.855494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.985398 (E_RNA) where: Base-Base interactions energy: -463.326 where: short stacking energy: -185.695 Base-Backbone interact. energy: -2.356 local terms energy: -212.303339 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 18.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -733.954547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.954547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.618356 (E_RNA) where: Base-Base interactions energy: -513.557 where: short stacking energy: -219.957 Base-Backbone interact. energy: -0.602 local terms energy: -223.459148 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -575.430027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.786663 (E_RNA) where: Base-Base interactions energy: -402.860 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.875 local terms energy: -179.052193 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -987.542323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.542323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.951943 (E_RNA) where: Base-Base interactions energy: -672.606 where: short stacking energy: -308.539 Base-Backbone interact. energy: 0.183 local terms energy: -316.529326 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -77.148 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -78.270 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: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -971.862587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.862587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.089593 (E_RNA) where: Base-Base interactions energy: -661.742 where: short stacking energy: -303.769 Base-Backbone interact. energy: -3.076 local terms energy: -312.271038 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -59.980 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -51.179 tors. eta vs tors. theta energy: -81.287 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -860.703761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.703761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.044756 (E_RNA) where: Base-Base interactions energy: -585.303 where: short stacking energy: -253.687 Base-Backbone interact. energy: 1.643 local terms energy: -283.384568 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -61.095 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -878.470148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.470148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.005416 (E_RNA) where: Base-Base interactions energy: -592.801 where: short stacking energy: -258.494 Base-Backbone interact. energy: -0.022 local terms energy: -289.182787 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -74.833 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -754.620124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.620124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.227120 (E_RNA) where: Base-Base interactions energy: -511.872 where: short stacking energy: -209.918 Base-Backbone interact. energy: -0.874 local terms energy: -251.480472 where: bonds (distance) C4'-P energy: -59.643 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -794.329985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.329985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.957827 (E_RNA) where: Base-Base interactions energy: -540.108 where: short stacking energy: -224.550 Base-Backbone interact. energy: 2.092 local terms energy: -260.942528 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -57.535 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: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -744.074489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.074489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.152131 (E_RNA) where: Base-Base interactions energy: -503.058 where: short stacking energy: -231.294 Base-Backbone interact. energy: -0.780 local terms energy: -249.313643 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -59.110 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -58.769 Dist. restrs. and SS energy: 9.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -862.230374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.230374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.017998 (E_RNA) where: Base-Base interactions energy: -588.578 where: short stacking energy: -261.509 Base-Backbone interact. energy: 2.813 local terms energy: -277.252898 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -66.642 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -71.889 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -652.722947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.722947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.456748 (E_RNA) where: Base-Base interactions energy: -451.163 where: short stacking energy: -192.964 Base-Backbone interact. energy: -1.621 local terms energy: -220.672496 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 20.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -628.066759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.066759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.065241 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.841 local terms energy: -210.050954 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 14.998 (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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -990.729899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.729899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.595651 (E_RNA) where: Base-Base interactions energy: -675.530 where: short stacking energy: -318.132 Base-Backbone interact. energy: -0.348 local terms energy: -319.717569 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -58.871 flat angles C4'-P-C4' energy: -71.265 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -81.667 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -981.268886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.268886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.763209 (E_RNA) where: Base-Base interactions energy: -670.546 where: short stacking energy: -304.036 Base-Backbone interact. energy: -1.153 local terms energy: -310.063746 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -73.694 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -74.585 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -878.159688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.159688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.299514 (E_RNA) where: Base-Base interactions energy: -622.495 where: short stacking energy: -279.438 Base-Backbone interact. energy: -0.764 local terms energy: -261.041322 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -68.483 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -889.062487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.062487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.152979 (E_RNA) where: Base-Base interactions energy: -612.644 where: short stacking energy: -266.327 Base-Backbone interact. energy: 4.198 local terms energy: -282.707015 where: bonds (distance) C4'-P energy: -58.350 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -70.303 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: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -809.923945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.923945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.370480 (E_RNA) where: Base-Base interactions energy: -560.185 where: short stacking energy: -249.681 Base-Backbone interact. energy: 5.553 local terms energy: -257.738424 where: bonds (distance) C4'-P energy: -59.933 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 2.447 (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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -719.939902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.939902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.223369 (E_RNA) where: Base-Base interactions energy: -477.016 where: short stacking energy: -203.078 Base-Backbone interact. energy: -3.037 local terms energy: -251.170506 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -54.994 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: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -871.587385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.587385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.318684 (E_RNA) where: Base-Base interactions energy: -592.642 where: short stacking energy: -250.789 Base-Backbone interact. energy: 1.453 local terms energy: -281.129474 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -64.250 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -67.160 Dist. restrs. and SS energy: 0.731 (S_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: 8 Temperature: 1.250000 Total energy: -721.620878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.620878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.030888 (E_RNA) where: Base-Base interactions energy: -477.920 where: short stacking energy: -211.308 Base-Backbone interact. energy: -1.254 local terms energy: -246.857310 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -54.017 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -690.531982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.531982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.896396 (E_RNA) where: Base-Base interactions energy: -483.056 where: short stacking energy: -192.932 Base-Backbone interact. energy: 0.165 local terms energy: -213.006070 where: bonds (distance) C4'-P energy: -54.867 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -596.117265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.117265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.979308 (E_RNA) where: Base-Base interactions energy: -395.962 where: short stacking energy: -164.776 Base-Backbone interact. energy: 0.620 local terms energy: -218.637836 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 17.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1006.175065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.175065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.603254 (E_RNA) where: Base-Base interactions energy: -679.125 where: short stacking energy: -299.112 Base-Backbone interact. energy: -0.944 local terms energy: -330.533588 where: bonds (distance) C4'-P energy: -64.236 bonds (distance) P-C4' energy: -67.091 flat angles C4'-P-C4' energy: -70.676 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -86.031 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -980.449733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.449733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.942209 (E_RNA) where: Base-Base interactions energy: -677.768 where: short stacking energy: -320.578 Base-Backbone interact. energy: -0.633 local terms energy: -302.540984 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -81.653 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -900.887142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.887142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.014126 (E_RNA) where: Base-Base interactions energy: -617.080 where: short stacking energy: -280.745 Base-Backbone interact. energy: -1.718 local terms energy: -290.215957 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -64.981 flat angles C4'-P-C4' energy: -60.117 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -68.774 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -936.851765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.851765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.162885 (E_RNA) where: Base-Base interactions energy: -632.055 where: short stacking energy: -285.005 Base-Backbone interact. energy: -0.591 local terms energy: -306.517142 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -90.237 Dist. restrs. and SS energy: 2.311 (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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -824.922236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.922236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.029646 (E_RNA) where: Base-Base interactions energy: -555.489 where: short stacking energy: -262.875 Base-Backbone interact. energy: -0.754 local terms energy: -275.786710 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -64.717 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -69.980 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -895.578207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.578207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.527560 (E_RNA) where: Base-Base interactions energy: -623.003 where: short stacking energy: -281.912 Base-Backbone interact. energy: -0.680 local terms energy: -272.844879 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -64.657 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -67.043 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -720.729921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.729921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.580836 (E_RNA) where: Base-Base interactions energy: -499.027 where: short stacking energy: -204.897 Base-Backbone interact. energy: 1.461 local terms energy: -226.015599 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -61.496 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -797.059284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.059284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.307101 (E_RNA) where: Base-Base interactions energy: -533.322 where: short stacking energy: -215.876 Base-Backbone interact. energy: -1.478 local terms energy: -263.506618 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -53.710 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: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -724.580157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.580157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.557974 (E_RNA) where: Base-Base interactions energy: -476.411 where: short stacking energy: -209.307 Base-Backbone interact. energy: -1.046 local terms energy: -255.100815 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -57.160 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -671.599090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.599090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.790997 (E_RNA) where: Base-Base interactions energy: -456.179 where: short stacking energy: -206.824 Base-Backbone interact. energy: -1.475 local terms energy: -233.137230 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -44.546 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 19.192 (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: 10 Temperature: 0.900000 Total energy: -984.191367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.191367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.649914 (E_RNA) where: Base-Base interactions energy: -663.353 where: short stacking energy: -297.159 Base-Backbone interact. energy: 3.413 local terms energy: -324.709790 where: bonds (distance) C4'-P energy: -69.285 bonds (distance) P-C4' energy: -65.967 flat angles C4'-P-C4' energy: -67.419 flat angles P-C4'-P energy: -47.316 tors. eta vs tors. theta energy: -74.722 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -972.329511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.329511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.266092 (E_RNA) where: Base-Base interactions energy: -673.492 where: short stacking energy: -302.797 Base-Backbone interact. energy: -1.716 local terms energy: -301.058800 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -64.858 flat angles C4'-P-C4' energy: -64.959 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -77.224 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: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -963.774735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.774735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.637938 (E_RNA) where: Base-Base interactions energy: -660.700 where: short stacking energy: -321.942 Base-Backbone interact. energy: -0.346 local terms energy: -305.591143 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -72.996 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -84.699 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -901.941649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.941649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.979223 (E_RNA) where: Base-Base interactions energy: -599.321 where: short stacking energy: -276.939 Base-Backbone interact. energy: -0.951 local terms energy: -310.707138 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -76.672 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -76.406 Dist. restrs. and SS energy: 9.038 (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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -936.336660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.336660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.951674 (E_RNA) where: Base-Base interactions energy: -643.232 where: short stacking energy: -287.645 Base-Backbone interact. energy: -2.694 local terms energy: -291.025655 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -78.645 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -759.641008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.641008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.048774 (E_RNA) where: Base-Base interactions energy: -507.377 where: short stacking energy: -230.370 Base-Backbone interact. energy: -1.922 local terms energy: -255.750072 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -786.295759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.295759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.698875 (E_RNA) where: Base-Base interactions energy: -546.801 where: short stacking energy: -227.839 Base-Backbone interact. energy: 0.711 local terms energy: -243.608718 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 3.403 (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: 10 Temperature: 1.250000 Total energy: -731.916415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.916415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.737429 (E_RNA) where: Base-Base interactions energy: -495.112 where: short stacking energy: -211.026 Base-Backbone interact. energy: 3.960 local terms energy: -246.585652 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -703.223509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.223509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.205743 (E_RNA) where: Base-Base interactions energy: -475.570 where: short stacking energy: -194.251 Base-Backbone interact. energy: 0.805 local terms energy: -239.441394 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 10.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -626.060858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.060858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.452472 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -195.112 Base-Backbone interact. energy: 1.953 local terms energy: -217.193895 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 20.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -981.033088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.033088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.510183 (E_RNA) where: Base-Base interactions energy: -667.010 where: short stacking energy: -284.864 Base-Backbone interact. energy: -0.572 local terms energy: -313.928627 where: bonds (distance) C4'-P energy: -60.744 bonds (distance) P-C4' energy: -66.406 flat angles C4'-P-C4' energy: -69.352 flat angles P-C4'-P energy: -47.876 tors. eta vs tors. theta energy: -69.551 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -955.042415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.042415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.496746 (E_RNA) where: Base-Base interactions energy: -646.872 where: short stacking energy: -298.747 Base-Backbone interact. energy: 1.115 local terms energy: -313.739954 where: bonds (distance) C4'-P energy: -57.217 bonds (distance) P-C4' energy: -68.679 flat angles C4'-P-C4' energy: -61.299 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -80.942 Dist. restrs. and SS energy: 4.454 (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: 11 Temperature: 1.000000 Total energy: -964.549835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.549835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.378917 (E_RNA) where: Base-Base interactions energy: -649.003 where: short stacking energy: -303.910 Base-Backbone interact. energy: 3.145 local terms energy: -325.520614 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -68.172 flat angles C4'-P-C4' energy: -71.395 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -90.868 Dist. restrs. and SS energy: 6.829 (S_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: 11 Temperature: 1.050000 Total energy: -939.474233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.474233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.485787 (E_RNA) where: Base-Base interactions energy: -655.561 where: short stacking energy: -294.883 Base-Backbone interact. energy: -0.180 local terms energy: -284.744258 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -67.305 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -77.149 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: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -854.232562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.232562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.800420 (E_RNA) where: Base-Base interactions energy: -597.460 where: short stacking energy: -255.136 Base-Backbone interact. energy: 0.386 local terms energy: -265.726865 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -64.680 Dist. restrs. and SS energy: 8.568 (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: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -801.451532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.451532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.954674 (E_RNA) where: Base-Base interactions energy: -554.769 where: short stacking energy: -235.074 Base-Backbone interact. energy: -0.992 local terms energy: -251.193391 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -781.000517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.000517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.640061 (E_RNA) where: Base-Base interactions energy: -535.236 where: short stacking energy: -234.520 Base-Backbone interact. energy: -0.598 local terms energy: -255.806416 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: 10.640 (S_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: 11 Temperature: 1.250000 Total energy: -768.637073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.637073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.737344 (E_RNA) where: Base-Base interactions energy: -516.066 where: short stacking energy: -220.609 Base-Backbone interact. energy: -0.851 local terms energy: -258.820634 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -61.068 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -722.274052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.274052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.865921 (E_RNA) where: Base-Base interactions energy: -498.469 where: short stacking energy: -215.094 Base-Backbone interact. energy: -0.901 local terms energy: -227.495974 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -57.805 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -609.140496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.140496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.279802 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -181.998 Base-Backbone interact. energy: -0.434 local terms energy: -208.934246 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 19.139 (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: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -980.262214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.262214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.066334 (E_RNA) where: Base-Base interactions energy: -662.738 where: short stacking energy: -303.957 Base-Backbone interact. energy: -1.075 local terms energy: -317.252824 where: bonds (distance) C4'-P energy: -60.722 bonds (distance) P-C4' energy: -70.060 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -71.545 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -976.580422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.580422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.666508 (E_RNA) where: Base-Base interactions energy: -658.810 where: short stacking energy: -319.159 Base-Backbone interact. energy: -0.425 local terms energy: -323.431835 where: bonds (distance) C4'-P energy: -73.164 bonds (distance) P-C4' energy: -62.368 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -85.924 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -972.373689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.373689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.034223 (E_RNA) where: Base-Base interactions energy: -660.042 where: short stacking energy: -300.156 Base-Backbone interact. energy: -1.016 local terms energy: -314.976734 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -91.094 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: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -935.416412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.416412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.241202 (E_RNA) where: Base-Base interactions energy: -655.389 where: short stacking energy: -285.737 Base-Backbone interact. energy: 5.390 local terms energy: -286.241866 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -73.683 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: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -866.904444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.904444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.817771 (E_RNA) where: Base-Base interactions energy: -585.986 where: short stacking energy: -249.017 Base-Backbone interact. energy: -1.572 local terms energy: -288.259272 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -835.156768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.156768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.969347 (E_RNA) where: Base-Base interactions energy: -580.156 where: short stacking energy: -260.893 Base-Backbone interact. energy: 1.505 local terms energy: -261.317596 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -45.454 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: 4.813 (S_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: 12 Temperature: 1.200000 Total energy: -804.859333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.859333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.002223 (E_RNA) where: Base-Base interactions energy: -563.735 where: short stacking energy: -235.417 Base-Backbone interact. energy: -1.174 local terms energy: -244.093026 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -59.989 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: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -786.102453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.102453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.602896 (E_RNA) where: Base-Base interactions energy: -535.449 where: short stacking energy: -232.477 Base-Backbone interact. energy: -0.998 local terms energy: -255.155905 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -58.013 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -719.095262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.095262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.186588 (E_RNA) where: Base-Base interactions energy: -478.298 where: short stacking energy: -208.954 Base-Backbone interact. energy: -2.000 local terms energy: -250.888588 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: 12.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -655.806430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.806430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.944594 (E_RNA) where: Base-Base interactions energy: -451.712 where: short stacking energy: -185.204 Base-Backbone interact. energy: 1.181 local terms energy: -220.413677 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 15.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -998.445953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.445953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.927943 (E_RNA) where: Base-Base interactions energy: -677.879 where: short stacking energy: -306.924 Base-Backbone interact. energy: 1.729 local terms energy: -322.777496 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -70.174 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -79.737 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -995.241789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.241789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.660725 (E_RNA) where: Base-Base interactions energy: -689.398 where: short stacking energy: -325.678 Base-Backbone interact. energy: -0.958 local terms energy: -308.304815 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -72.918 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -92.022 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -957.855627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.855627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.827106 (E_RNA) where: Base-Base interactions energy: -656.425 where: short stacking energy: -295.397 Base-Backbone interact. energy: 1.599 local terms energy: -305.000659 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -69.405 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -79.420 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: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -950.041634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.041634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.460189 (E_RNA) where: Base-Base interactions energy: -649.362 where: short stacking energy: -307.176 Base-Backbone interact. energy: -0.897 local terms energy: -300.201937 where: bonds (distance) C4'-P energy: -58.515 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -45.164 tors. eta vs tors. theta energy: -79.026 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -861.883040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.883040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.833789 (E_RNA) where: Base-Base interactions energy: -593.492 where: short stacking energy: -264.986 Base-Backbone interact. energy: 1.116 local terms energy: -275.457708 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -75.703 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -842.634446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.634446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.355259 (E_RNA) where: Base-Base interactions energy: -586.322 where: short stacking energy: -257.445 Base-Backbone interact. energy: -1.173 local terms energy: -259.859697 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: 4.721 (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: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -819.851735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.851735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.374536 (E_RNA) where: Base-Base interactions energy: -575.891 where: short stacking energy: -244.479 Base-Backbone interact. energy: 0.136 local terms energy: -249.619608 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -75.391 Dist. restrs. and SS energy: 5.523 (S_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: 13 Temperature: 1.250000 Total energy: -777.491348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.491348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.488605 (E_RNA) where: Base-Base interactions energy: -518.585 where: short stacking energy: -238.670 Base-Backbone interact. energy: 0.321 local terms energy: -267.224160 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -735.962002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.962002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.730607 (E_RNA) where: Base-Base interactions energy: -515.148 where: short stacking energy: -232.702 Base-Backbone interact. energy: 3.084 local terms energy: -231.666641 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -62.038 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -641.273085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.273085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.593630 (E_RNA) where: Base-Base interactions energy: -453.132 where: short stacking energy: -167.204 Base-Backbone interact. energy: -1.648 local terms energy: -210.813489 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 24.321 (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: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -978.990123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.990123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.499131 (E_RNA) where: Base-Base interactions energy: -655.214 where: short stacking energy: -296.356 Base-Backbone interact. energy: -1.418 local terms energy: -322.866545 where: bonds (distance) C4'-P energy: -68.535 bonds (distance) P-C4' energy: -62.221 flat angles C4'-P-C4' energy: -71.489 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -75.339 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: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -998.517436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.517436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.915178 (E_RNA) where: Base-Base interactions energy: -690.937 where: short stacking energy: -303.058 Base-Backbone interact. energy: -0.640 local terms energy: -312.337729 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -66.386 flat angles C4'-P-C4' energy: -63.307 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -83.855 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: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -986.057127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.057127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.526483 (E_RNA) where: Base-Base interactions energy: -676.963 where: short stacking energy: -305.045 Base-Backbone interact. energy: -1.154 local terms energy: -308.409536 where: bonds (distance) C4'-P energy: -61.047 bonds (distance) P-C4' energy: -60.583 flat angles C4'-P-C4' energy: -63.197 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -72.644 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: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -937.679074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.679074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.121013 (E_RNA) where: Base-Base interactions energy: -636.700 where: short stacking energy: -288.483 Base-Backbone interact. energy: 0.608 local terms energy: -305.028628 where: bonds (distance) C4'-P energy: -60.768 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -81.298 Dist. restrs. and SS energy: 3.442 (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: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -912.738643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.738643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.656854 (E_RNA) where: Base-Base interactions energy: -621.847 where: short stacking energy: -274.961 Base-Backbone interact. energy: 0.196 local terms energy: -300.006617 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -69.886 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -76.433 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -898.114864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.114864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.234929 (E_RNA) where: Base-Base interactions energy: -612.389 where: short stacking energy: -265.413 Base-Backbone interact. energy: 0.132 local terms energy: -289.977960 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -77.785 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -831.292179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.292179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.922640 (E_RNA) where: Base-Base interactions energy: -577.665 where: short stacking energy: -241.089 Base-Backbone interact. energy: 0.033 local terms energy: -257.290212 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -782.541436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.541436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.888101 (E_RNA) where: Base-Base interactions energy: -535.625 where: short stacking energy: -218.538 Base-Backbone interact. energy: -0.539 local terms energy: -250.724651 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -60.822 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -740.608882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.608882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.402619 (E_RNA) where: Base-Base interactions energy: -517.897 where: short stacking energy: -223.545 Base-Backbone interact. energy: -1.068 local terms energy: -229.437269 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -55.591 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -624.663857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.663857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.861018 (E_RNA) where: Base-Base interactions energy: -467.372 where: short stacking energy: -192.997 Base-Backbone interact. energy: -1.297 local terms energy: -180.191789 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 24.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1007.060113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.060113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.710500 (E_RNA) where: Base-Base interactions energy: -673.326 where: short stacking energy: -311.996 Base-Backbone interact. energy: -0.561 local terms energy: -333.823194 where: bonds (distance) C4'-P energy: -68.199 bonds (distance) P-C4' energy: -65.371 flat angles C4'-P-C4' energy: -71.515 flat angles P-C4'-P energy: -55.257 tors. eta vs tors. theta energy: -73.481 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1012.756851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.756851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.781507 (E_RNA) where: Base-Base interactions energy: -710.550 where: short stacking energy: -326.749 Base-Backbone interact. energy: -1.297 local terms energy: -305.934627 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -89.587 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: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -985.929651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.929651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.130282 (E_RNA) where: Base-Base interactions energy: -672.431 where: short stacking energy: -288.741 Base-Backbone interact. energy: -0.299 local terms energy: -313.400008 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -69.549 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -80.793 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -935.913127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.913127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.204356 (E_RNA) where: Base-Base interactions energy: -642.182 where: short stacking energy: -280.561 Base-Backbone interact. energy: 5.206 local terms energy: -306.228344 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -53.714 tors. eta vs tors. theta energy: -71.445 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: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -856.190251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.190251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.203554 (E_RNA) where: Base-Base interactions energy: -565.863 where: short stacking energy: -247.403 Base-Backbone interact. energy: 1.392 local terms energy: -294.733099 where: bonds (distance) C4'-P energy: -59.530 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -62.661 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -829.235843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.235843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.897528 (E_RNA) where: Base-Base interactions energy: -559.407 where: short stacking energy: -233.634 Base-Backbone interact. energy: -1.252 local terms energy: -270.238588 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -46.847 tors. eta vs tors. theta energy: -57.965 Dist. restrs. and SS energy: 1.662 (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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -849.882220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.882220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.634250 (E_RNA) where: Base-Base interactions energy: -587.504 where: short stacking energy: -252.079 Base-Backbone interact. energy: -0.469 local terms energy: -265.661143 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -66.324 Dist. restrs. and SS energy: 3.752 (S_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: 15 Temperature: 1.250000 Total energy: -791.980917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.980917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.557152 (E_RNA) where: Base-Base interactions energy: -529.204 where: short stacking energy: -233.506 Base-Backbone interact. energy: -1.598 local terms energy: -265.755734 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -56.063 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -744.181358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.181358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.950633 (E_RNA) where: Base-Base interactions energy: -502.693 where: short stacking energy: -216.628 Base-Backbone interact. energy: 0.088 local terms energy: -246.345447 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -595.525064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.525064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.675901 (E_RNA) where: Base-Base interactions energy: -400.698 where: short stacking energy: -175.955 Base-Backbone interact. energy: 1.316 local terms energy: -218.293686 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 22.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1042.463800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.463800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.809194 (E_RNA) where: Base-Base interactions energy: -720.625 where: short stacking energy: -330.925 Base-Backbone interact. energy: 0.188 local terms energy: -322.372307 where: bonds (distance) C4'-P energy: -64.750 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -53.012 tors. eta vs tors. theta energy: -85.450 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1003.313097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.313097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.308257 (E_RNA) where: Base-Base interactions energy: -690.155 where: short stacking energy: -304.490 Base-Backbone interact. energy: -0.848 local terms energy: -316.305096 where: bonds (distance) C4'-P energy: -63.439 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -72.804 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -82.280 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -939.837583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.837583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.977872 (E_RNA) where: Base-Base interactions energy: -652.045 where: short stacking energy: -283.715 Base-Backbone interact. energy: -0.637 local terms energy: -294.295821 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -66.551 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -75.101 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -970.303417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.303417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.620670 (E_RNA) where: Base-Base interactions energy: -681.934 where: short stacking energy: -299.050 Base-Backbone interact. energy: -0.806 local terms energy: -287.880285 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -82.500 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: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -899.948139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.948139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.486850 (E_RNA) where: Base-Base interactions energy: -604.901 where: short stacking energy: -266.213 Base-Backbone interact. energy: -1.640 local terms energy: -293.945034 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -65.390 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -63.226 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -837.464624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.464624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.211156 (E_RNA) where: Base-Base interactions energy: -558.151 where: short stacking energy: -247.648 Base-Backbone interact. energy: -2.360 local terms energy: -282.700158 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -59.261 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -62.628 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -807.084310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.084310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.268239 (E_RNA) where: Base-Base interactions energy: -558.031 where: short stacking energy: -237.927 Base-Backbone interact. energy: -0.724 local terms energy: -256.512815 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -45.972 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 8.184 (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: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -779.711210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.711210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.196163 (E_RNA) where: Base-Base interactions energy: -538.305 where: short stacking energy: -241.843 Base-Backbone interact. energy: -1.401 local terms energy: -243.490469 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -62.703 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: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -756.797458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.797458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.663859 (E_RNA) where: Base-Base interactions energy: -507.468 where: short stacking energy: -220.174 Base-Backbone interact. energy: -0.704 local terms energy: -253.492217 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -634.931817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.931817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.497580 (E_RNA) where: Base-Base interactions energy: -435.869 where: short stacking energy: -199.046 Base-Backbone interact. energy: 1.434 local terms energy: -233.062657 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 32.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1026.302162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.302162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.955089 (E_RNA) where: Base-Base interactions energy: -694.166 where: short stacking energy: -314.750 Base-Backbone interact. energy: -1.661 local terms energy: -331.127716 where: bonds (distance) C4'-P energy: -65.465 bonds (distance) P-C4' energy: -65.610 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -90.662 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: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -993.169380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.169380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.709711 (E_RNA) where: Base-Base interactions energy: -676.122 where: short stacking energy: -317.869 Base-Backbone interact. energy: -0.701 local terms energy: -319.886998 where: bonds (distance) C4'-P energy: -61.541 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -64.111 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -91.466 Dist. restrs. and SS energy: 3.540 (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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -966.834139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.834139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.405318 (E_RNA) where: Base-Base interactions energy: -680.106 where: short stacking energy: -296.283 Base-Backbone interact. energy: 5.904 local terms energy: -298.202527 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -69.958 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -80.237 Dist. restrs. and SS energy: 5.571 (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: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -987.119183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.119183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.864943 (E_RNA) where: Base-Base interactions energy: -689.213 where: short stacking energy: -304.645 Base-Backbone interact. energy: -0.411 local terms energy: -298.240920 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -82.851 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: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -918.612556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.612556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.298139 (E_RNA) where: Base-Base interactions energy: -614.337 where: short stacking energy: -293.428 Base-Backbone interact. energy: -0.929 local terms energy: -304.032785 where: bonds (distance) C4'-P energy: -61.198 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -77.451 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: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -889.115698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.115698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.293234 (E_RNA) where: Base-Base interactions energy: -604.891 where: short stacking energy: -269.562 Base-Backbone interact. energy: -1.173 local terms energy: -287.228790 where: bonds (distance) C4'-P energy: -57.536 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -74.428 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -820.788655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.788655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.818391 (E_RNA) where: Base-Base interactions energy: -569.649 where: short stacking energy: -264.262 Base-Backbone interact. energy: 1.565 local terms energy: -256.733947 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -74.979 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -794.427675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.427675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.430614 (E_RNA) where: Base-Base interactions energy: -532.320 where: short stacking energy: -224.639 Base-Backbone interact. energy: -1.182 local terms energy: -263.929098 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -61.290 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: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -731.719628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.719628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.110652 (E_RNA) where: Base-Base interactions energy: -509.236 where: short stacking energy: -225.831 Base-Backbone interact. energy: 2.017 local terms energy: -228.891616 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -638.515837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.515837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.060401 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -186.774 Base-Backbone interact. energy: -1.141 local terms energy: -224.296911 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 24.545 (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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1023.841637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.841637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.189622 (E_RNA) where: Base-Base interactions energy: -698.584 where: short stacking energy: -312.910 Base-Backbone interact. energy: -0.574 local terms energy: -325.031856 where: bonds (distance) C4'-P energy: -61.216 bonds (distance) P-C4' energy: -64.356 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -95.228 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: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1007.387561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.387561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.373397 (E_RNA) where: Base-Base interactions energy: -691.710 where: short stacking energy: -310.402 Base-Backbone interact. energy: -0.325 local terms energy: -319.338548 where: bonds (distance) C4'-P energy: -62.996 bonds (distance) P-C4' energy: -60.456 flat angles C4'-P-C4' energy: -70.456 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -89.052 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1013.300004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.300004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.485888 (E_RNA) where: Base-Base interactions energy: -702.108 where: short stacking energy: -336.271 Base-Backbone interact. energy: -0.434 local terms energy: -310.943967 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -66.798 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -94.017 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: 18 Temperature: 1.050000 Total energy: -962.585525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.585525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.251562 (E_RNA) where: Base-Base interactions energy: -660.747 where: short stacking energy: -288.133 Base-Backbone interact. energy: -2.019 local terms energy: -304.485731 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -66.901 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -87.840 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: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -939.886880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.886880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.201797 (E_RNA) where: Base-Base interactions energy: -634.311 where: short stacking energy: -293.130 Base-Backbone interact. energy: 0.215 local terms energy: -307.105405 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -63.039 flat angles C4'-P-C4' energy: -72.605 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -88.270 Dist. restrs. and SS energy: 1.315 (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: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -888.448354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.448354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.859974 (E_RNA) where: Base-Base interactions energy: -626.226 where: short stacking energy: -276.401 Base-Backbone interact. energy: 0.275 local terms energy: -267.909212 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -76.211 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -838.172411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.172411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.328244 (E_RNA) where: Base-Base interactions energy: -573.858 where: short stacking energy: -241.491 Base-Backbone interact. energy: 2.390 local terms energy: -269.859850 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -61.961 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -63.570 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: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -788.055082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.055082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.004444 (E_RNA) where: Base-Base interactions energy: -539.235 where: short stacking energy: -233.712 Base-Backbone interact. energy: 1.399 local terms energy: -255.168459 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -60.798 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -61.644 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -751.884696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.884696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.648446 (E_RNA) where: Base-Base interactions energy: -514.948 where: short stacking energy: -214.009 Base-Backbone interact. energy: 2.676 local terms energy: -247.377382 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -43.179 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -645.082675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.082675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.896059 (E_RNA) where: Base-Base interactions energy: -450.112 where: short stacking energy: -187.970 Base-Backbone interact. energy: 0.879 local terms energy: -217.662468 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 21.813 (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: 19 Temperature: 0.900000 Total energy: -1023.629214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.629214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.064850 (E_RNA) where: Base-Base interactions energy: -695.771 where: short stacking energy: -314.582 Base-Backbone interact. energy: 0.262 local terms energy: -328.556237 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -61.773 flat angles C4'-P-C4' energy: -74.160 flat angles P-C4'-P energy: -51.644 tors. eta vs tors. theta energy: -87.478 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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1035.890832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.890832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.139292 (E_RNA) where: Base-Base interactions energy: -697.765 where: short stacking energy: -323.092 Base-Backbone interact. energy: -0.810 local terms energy: -337.564001 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -76.302 flat angles P-C4'-P energy: -52.872 tors. eta vs tors. theta energy: -90.680 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: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -988.341652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.341652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.053539 (E_RNA) where: Base-Base interactions energy: -678.205 where: short stacking energy: -313.902 Base-Backbone interact. energy: -0.420 local terms energy: -313.428487 where: bonds (distance) C4'-P energy: -58.368 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -71.104 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -89.971 Dist. restrs. and SS energy: 3.712 (S_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: 19 Temperature: 1.050000 Total energy: -979.639277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.639277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.263233 (E_RNA) where: Base-Base interactions energy: -685.265 where: short stacking energy: -303.879 Base-Backbone interact. energy: -1.883 local terms energy: -297.115486 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -63.202 flat angles P-C4'-P energy: -43.258 tors. eta vs tors. theta energy: -93.330 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -947.984892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.984892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.960804 (E_RNA) where: Base-Base interactions energy: -645.580 where: short stacking energy: -305.484 Base-Backbone interact. energy: -1.224 local terms energy: -302.156197 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -63.196 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -86.921 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: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -882.115327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.115327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.666759 (E_RNA) where: Base-Base interactions energy: -599.975 where: short stacking energy: -265.282 Base-Backbone interact. energy: -0.949 local terms energy: -285.742414 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -64.336 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -70.807 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -860.792013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.792013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.959545 (E_RNA) where: Base-Base interactions energy: -580.062 where: short stacking energy: -257.594 Base-Backbone interact. energy: -0.478 local terms energy: -284.419119 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -60.056 flat angles C4'-P-C4' energy: -57.747 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -73.055 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -818.193069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.193069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.098738 (E_RNA) where: Base-Base interactions energy: -540.139 where: short stacking energy: -244.327 Base-Backbone interact. energy: -2.377 local terms energy: -278.582331 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -61.945 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -72.849 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -766.683594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.683594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.911262 (E_RNA) where: Base-Base interactions energy: -544.285 where: short stacking energy: -211.734 Base-Backbone interact. energy: -1.578 local terms energy: -224.048497 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -617.114552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.114552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.722619 (E_RNA) where: Base-Base interactions energy: -442.795 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.973 local terms energy: -198.953896 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 25.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1040.264405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.264405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.498343 (E_RNA) where: Base-Base interactions energy: -715.019 where: short stacking energy: -322.990 Base-Backbone interact. energy: -0.417 local terms energy: -325.063121 where: bonds (distance) C4'-P energy: -61.065 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -65.826 flat angles P-C4'-P energy: -51.128 tors. eta vs tors. theta energy: -85.033 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -982.962550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.962550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.332836 (E_RNA) where: Base-Base interactions energy: -668.626 where: short stacking energy: -312.436 Base-Backbone interact. energy: -0.845 local terms energy: -313.861347 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -65.632 flat angles P-C4'-P energy: -48.325 tors. eta vs tors. theta energy: -88.644 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -982.408585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.408585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.627511 (E_RNA) where: Base-Base interactions energy: -652.176 where: short stacking energy: -294.452 Base-Backbone interact. energy: -0.099 local terms energy: -334.352020 where: bonds (distance) C4'-P energy: -63.475 bonds (distance) P-C4' energy: -69.168 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -45.768 tors. eta vs tors. theta energy: -89.768 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -952.051609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.051609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.680631 (E_RNA) where: Base-Base interactions energy: -640.341 where: short stacking energy: -297.208 Base-Backbone interact. energy: -1.449 local terms energy: -313.891118 where: bonds (distance) C4'-P energy: -60.476 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -66.511 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -86.119 Dist. restrs. and SS energy: 3.629 (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: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -940.469929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.469929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.258531 (E_RNA) where: Base-Base interactions energy: -654.275 where: short stacking energy: -298.198 Base-Backbone interact. energy: -1.395 local terms energy: -285.587887 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -79.820 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -862.381442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.381442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.067573 (E_RNA) where: Base-Base interactions energy: -595.254 where: short stacking energy: -277.747 Base-Backbone interact. energy: -0.929 local terms energy: -271.885045 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -68.195 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -877.635751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.635751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.568695 (E_RNA) where: Base-Base interactions energy: -642.231 where: short stacking energy: -273.904 Base-Backbone interact. energy: 0.508 local terms energy: -239.845593 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -45.545 tors. eta vs tors. theta energy: -73.717 Dist. restrs. and SS energy: 3.933 (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: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -823.050013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.050013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.553528 (E_RNA) where: Base-Base interactions energy: -563.445 where: short stacking energy: -238.338 Base-Backbone interact. energy: 4.942 local terms energy: -267.050013 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -741.665420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.665420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.480666 (E_RNA) where: Base-Base interactions energy: -504.785 where: short stacking energy: -230.501 Base-Backbone interact. energy: 2.029 local terms energy: -244.724724 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -58.947 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -609.342689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.342689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.734421 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -148.440 Base-Backbone interact. energy: -2.149 local terms energy: -211.714955 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 26.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1086.500234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.500234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.809287 (E_RNA) where: Base-Base interactions energy: -741.483 where: short stacking energy: -332.639 Base-Backbone interact. energy: -1.081 local terms energy: -344.245257 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -67.067 flat angles C4'-P-C4' energy: -72.147 flat angles P-C4'-P energy: -49.688 tors. eta vs tors. theta energy: -95.850 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1038.229901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.229901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.273049 (E_RNA) where: Base-Base interactions energy: -700.448 where: short stacking energy: -312.654 Base-Backbone interact. energy: -4.210 local terms energy: -337.615386 where: bonds (distance) C4'-P energy: -66.850 bonds (distance) P-C4' energy: -59.479 flat angles C4'-P-C4' energy: -70.859 flat angles P-C4'-P energy: -51.758 tors. eta vs tors. theta energy: -88.668 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -971.939247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.939247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.093878 (E_RNA) where: Base-Base interactions energy: -672.378 where: short stacking energy: -314.475 Base-Backbone interact. energy: -0.697 local terms energy: -301.018574 where: bonds (distance) C4'-P energy: -58.559 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -63.754 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -91.212 Dist. restrs. and SS energy: 2.155 (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: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -948.425154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.425154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.830207 (E_RNA) where: Base-Base interactions energy: -643.107 where: short stacking energy: -282.646 Base-Backbone interact. energy: -0.304 local terms energy: -307.418604 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -72.038 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -79.880 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -943.072489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.072489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.598616 (E_RNA) where: Base-Base interactions energy: -640.541 where: short stacking energy: -297.530 Base-Backbone interact. energy: -0.466 local terms energy: -302.591682 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -87.176 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -891.334870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.334870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.319713 (E_RNA) where: Base-Base interactions energy: -623.598 where: short stacking energy: -283.508 Base-Backbone interact. energy: -0.535 local terms energy: -273.186716 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -60.937 flat angles C4'-P-C4' energy: -62.426 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -72.270 Dist. restrs. and SS energy: 5.985 (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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -855.175257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.175257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.392307 (E_RNA) where: Base-Base interactions energy: -589.830 where: short stacking energy: -273.673 Base-Backbone interact. energy: 3.021 local terms energy: -272.583676 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -66.986 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -77.388 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -803.973246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.973246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.509385 (E_RNA) where: Base-Base interactions energy: -551.552 where: short stacking energy: -242.189 Base-Backbone interact. energy: 0.588 local terms energy: -256.544640 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -62.911 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -64.210 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -788.072922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.072922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.038629 (E_RNA) where: Base-Base interactions energy: -551.293 where: short stacking energy: -226.281 Base-Backbone interact. energy: -0.515 local terms energy: -237.230519 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -62.543 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -672.144839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.144839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.967692 (E_RNA) where: Base-Base interactions energy: -458.408 where: short stacking energy: -193.004 Base-Backbone interact. energy: -0.472 local terms energy: -224.088350 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -58.409 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1069.518281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.518281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.990236 (E_RNA) where: Base-Base interactions energy: -722.671 where: short stacking energy: -324.890 Base-Backbone interact. energy: -0.897 local terms energy: -346.422014 where: bonds (distance) C4'-P energy: -62.982 bonds (distance) P-C4' energy: -61.954 flat angles C4'-P-C4' energy: -77.594 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -93.393 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1022.677394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.677394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.392920 (E_RNA) where: Base-Base interactions energy: -700.041 where: short stacking energy: -305.402 Base-Backbone interact. energy: 0.221 local terms energy: -328.572890 where: bonds (distance) C4'-P energy: -62.808 bonds (distance) P-C4' energy: -65.251 flat angles C4'-P-C4' energy: -71.178 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -83.290 Dist. restrs. and SS energy: 5.716 (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: 22 Temperature: 1.000000 Total energy: -964.256518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.256518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.269438 (E_RNA) where: Base-Base interactions energy: -644.084 where: short stacking energy: -282.714 Base-Backbone interact. energy: 0.507 local terms energy: -322.691951 where: bonds (distance) C4'-P energy: -67.924 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -70.764 flat angles P-C4'-P energy: -48.764 tors. eta vs tors. theta energy: -79.311 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -917.325865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.325865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.042020 (E_RNA) where: Base-Base interactions energy: -610.892 where: short stacking energy: -300.161 Base-Backbone interact. energy: -0.446 local terms energy: -307.703867 where: bonds (distance) C4'-P energy: -58.825 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -69.739 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -81.273 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -960.572677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.572677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.090988 (E_RNA) where: Base-Base interactions energy: -667.041 where: short stacking energy: -319.839 Base-Backbone interact. energy: -2.519 local terms energy: -291.531196 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -59.313 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -82.981 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: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -930.876008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.876008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.679024 (E_RNA) where: Base-Base interactions energy: -662.950 where: short stacking energy: -264.200 Base-Backbone interact. energy: -2.797 local terms energy: -274.932202 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -73.270 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -864.671490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.671490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.154166 (E_RNA) where: Base-Base interactions energy: -593.386 where: short stacking energy: -284.531 Base-Backbone interact. energy: -1.952 local terms energy: -278.816731 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -77.642 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -836.373519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.373519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.902297 (E_RNA) where: Base-Base interactions energy: -561.688 where: short stacking energy: -255.735 Base-Backbone interact. energy: -1.303 local terms energy: -276.911436 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -74.977 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -772.255349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.255349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.253123 (E_RNA) where: Base-Base interactions energy: -524.636 where: short stacking energy: -218.514 Base-Backbone interact. energy: -1.673 local terms energy: -247.943644 where: bonds (distance) C4'-P energy: -60.229 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -64.520 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -656.275781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.275781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.540752 (E_RNA) where: Base-Base interactions energy: -456.281 where: short stacking energy: -196.774 Base-Backbone interact. energy: -2.002 local terms energy: -211.257363 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 13.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1085.857749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.857749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.410021 (E_RNA) where: Base-Base interactions energy: -736.293 where: short stacking energy: -351.486 Base-Backbone interact. energy: -0.823 local terms energy: -350.294514 where: bonds (distance) C4'-P energy: -60.222 bonds (distance) P-C4' energy: -67.123 flat angles C4'-P-C4' energy: -71.187 flat angles P-C4'-P energy: -48.830 tors. eta vs tors. theta energy: -102.933 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1019.094498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.094498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.210354 (E_RNA) where: Base-Base interactions energy: -695.621 where: short stacking energy: -303.014 Base-Backbone interact. energy: -2.599 local terms energy: -323.990606 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -65.435 flat angles P-C4'-P energy: -56.982 tors. eta vs tors. theta energy: -84.180 Dist. restrs. and SS energy: 3.116 (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: 23 Temperature: 1.000000 Total energy: -1005.690323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.690323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.345722 (E_RNA) where: Base-Base interactions energy: -699.049 where: short stacking energy: -330.000 Base-Backbone interact. energy: -0.183 local terms energy: -307.113903 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -70.005 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -86.336 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -913.141360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.141360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.244807 (E_RNA) where: Base-Base interactions energy: -614.267 where: short stacking energy: -256.568 Base-Backbone interact. energy: -0.084 local terms energy: -300.894078 where: bonds (distance) C4'-P energy: -68.308 bonds (distance) P-C4' energy: -61.608 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -65.639 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: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -939.134596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.134596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.371892 (E_RNA) where: Base-Base interactions energy: -653.772 where: short stacking energy: -293.749 Base-Backbone interact. energy: -0.796 local terms energy: -284.804030 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -965.181564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.181564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.091957 (E_RNA) where: Base-Base interactions energy: -687.643 where: short stacking energy: -280.127 Base-Backbone interact. energy: 3.275 local terms energy: -287.724106 where: bonds (distance) C4'-P energy: -63.094 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -67.622 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -71.383 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -897.315069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.315069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.497469 (E_RNA) where: Base-Base interactions energy: -621.343 where: short stacking energy: -275.056 Base-Backbone interact. energy: -0.944 local terms energy: -281.210870 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -81.324 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -810.527134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.527134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.771612 (E_RNA) where: Base-Base interactions energy: -557.785 where: short stacking energy: -236.467 Base-Backbone interact. energy: -0.595 local terms energy: -254.391635 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -59.574 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -787.922918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.922918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.114610 (E_RNA) where: Base-Base interactions energy: -558.570 where: short stacking energy: -215.430 Base-Backbone interact. energy: -0.176 local terms energy: -231.367902 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -56.546 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -659.322081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.322081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.088255 (E_RNA) where: Base-Base interactions energy: -446.900 where: short stacking energy: -188.213 Base-Backbone interact. energy: -1.499 local terms energy: -217.689186 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1069.004882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.004882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.016718 (E_RNA) where: Base-Base interactions energy: -727.562 where: short stacking energy: -319.622 Base-Backbone interact. energy: -1.124 local terms energy: -341.330638 where: bonds (distance) C4'-P energy: -59.915 bonds (distance) P-C4' energy: -67.615 flat angles C4'-P-C4' energy: -75.582 flat angles P-C4'-P energy: -51.040 tors. eta vs tors. theta energy: -87.179 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: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -995.250835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.250835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.224337 (E_RNA) where: Base-Base interactions energy: -684.202 where: short stacking energy: -296.878 Base-Backbone interact. energy: -1.858 local terms energy: -315.163842 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -68.488 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -89.007 Dist. restrs. and SS energy: 5.974 (S_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: 24 Temperature: 1.000000 Total energy: -984.026787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.026787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.231344 (E_RNA) where: Base-Base interactions energy: -661.001 where: short stacking energy: -288.913 Base-Backbone interact. energy: -1.631 local terms energy: -321.599341 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -66.848 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -87.168 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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -897.967414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.967414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.426317 (E_RNA) where: Base-Base interactions energy: -622.141 where: short stacking energy: -269.445 Base-Backbone interact. energy: 0.385 local terms energy: -278.669704 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -60.802 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: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -946.390810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.390810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.608664 (E_RNA) where: Base-Base interactions energy: -660.606 where: short stacking energy: -296.891 Base-Backbone interact. energy: 0.230 local terms energy: -293.232866 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -68.536 flat angles P-C4'-P energy: -50.043 tors. eta vs tors. theta energy: -78.027 Dist. restrs. and SS energy: 7.218 (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: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -887.637566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.637566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.045586 (E_RNA) where: Base-Base interactions energy: -601.670 where: short stacking energy: -273.076 Base-Backbone interact. energy: -2.957 local terms energy: -283.418623 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -61.027 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -77.559 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -868.417378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.417378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.337869 (E_RNA) where: Base-Base interactions energy: -589.980 where: short stacking energy: -236.858 Base-Backbone interact. energy: -0.758 local terms energy: -282.600356 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -75.365 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -778.740981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.740981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.229022 (E_RNA) where: Base-Base interactions energy: -541.842 where: short stacking energy: -231.560 Base-Backbone interact. energy: 2.468 local terms energy: -242.855424 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -63.606 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -58.097 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: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -787.749092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.749092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.662322 (E_RNA) where: Base-Base interactions energy: -565.225 where: short stacking energy: -235.393 Base-Backbone interact. energy: -1.786 local terms energy: -224.651803 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -63.060 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -643.453258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.453258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.694338 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -193.539 Base-Backbone interact. energy: -1.449 local terms energy: -216.785008 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 10.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1076.815863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.815863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.409490 (E_RNA) where: Base-Base interactions energy: -749.844 where: short stacking energy: -346.673 Base-Backbone interact. energy: 0.784 local terms energy: -328.349413 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -73.470 flat angles P-C4'-P energy: -48.495 tors. eta vs tors. theta energy: -99.564 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: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1027.239480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.239480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.790805 (E_RNA) where: Base-Base interactions energy: -702.470 where: short stacking energy: -302.479 Base-Backbone interact. energy: -0.501 local terms energy: -335.819425 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -62.794 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -93.975 Dist. restrs. and SS energy: 11.551 (S_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: 25 Temperature: 1.000000 Total energy: -984.125908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.125908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.661977 (E_RNA) where: Base-Base interactions energy: -675.047 where: short stacking energy: -311.008 Base-Backbone interact. energy: -1.498 local terms energy: -308.116619 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -68.070 flat angles P-C4'-P energy: -49.164 tors. eta vs tors. theta energy: -84.655 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: 25 Temperature: 1.050000 Total energy: -962.111665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.111665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.185562 (E_RNA) where: Base-Base interactions energy: -664.978 where: short stacking energy: -299.432 Base-Backbone interact. energy: -1.090 local terms energy: -304.117854 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -66.559 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -80.757 Dist. restrs. and SS energy: 8.074 (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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -905.048837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.048837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.201626 (E_RNA) where: Base-Base interactions energy: -619.448 where: short stacking energy: -289.319 Base-Backbone interact. energy: -1.107 local terms energy: -287.646690 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -63.754 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -72.240 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -901.672091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.672091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.459571 (E_RNA) where: Base-Base interactions energy: -638.745 where: short stacking energy: -287.684 Base-Backbone interact. energy: -1.335 local terms energy: -267.380215 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -78.050 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -837.729912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.729912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.796347 (E_RNA) where: Base-Base interactions energy: -576.907 where: short stacking energy: -244.478 Base-Backbone interact. energy: -1.306 local terms energy: -261.583297 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -66.233 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -823.279698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.279698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.627968 (E_RNA) where: Base-Base interactions energy: -564.359 where: short stacking energy: -257.385 Base-Backbone interact. energy: -0.578 local terms energy: -259.691515 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -72.677 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -767.775407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.775407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.116427 (E_RNA) where: Base-Base interactions energy: -538.362 where: short stacking energy: -222.231 Base-Backbone interact. energy: -0.510 local terms energy: -234.243887 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -56.574 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -672.499169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.499169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.694128 (E_RNA) where: Base-Base interactions energy: -478.077 where: short stacking energy: -195.244 Base-Backbone interact. energy: 1.384 local terms energy: -207.001192 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 11.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1061.323058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.323058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.703624 (E_RNA) where: Base-Base interactions energy: -735.288 where: short stacking energy: -315.903 Base-Backbone interact. energy: 0.685 local terms energy: -333.100644 where: bonds (distance) C4'-P energy: -63.465 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -75.449 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -87.592 Dist. restrs. and SS energy: 6.381 (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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1041.890848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.890848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.398780 (E_RNA) where: Base-Base interactions energy: -726.211 where: short stacking energy: -316.315 Base-Backbone interact. energy: -0.710 local terms energy: -315.477709 where: bonds (distance) C4'-P energy: -55.044 bonds (distance) P-C4' energy: -57.128 flat angles C4'-P-C4' energy: -68.205 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -91.062 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1008.282806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.282806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.055411 (E_RNA) where: Base-Base interactions energy: -699.977 where: short stacking energy: -301.196 Base-Backbone interact. energy: -0.038 local terms energy: -317.040523 where: bonds (distance) C4'-P energy: -61.021 bonds (distance) P-C4' energy: -63.965 flat angles C4'-P-C4' energy: -67.704 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -85.660 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -960.789906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.789906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.502461 (E_RNA) where: Base-Base interactions energy: -640.999 where: short stacking energy: -287.180 Base-Backbone interact. energy: -1.772 local terms energy: -318.731630 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -61.335 flat angles C4'-P-C4' energy: -72.660 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -77.605 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -958.761683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.761683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.256695 (E_RNA) where: Base-Base interactions energy: -663.881 where: short stacking energy: -284.014 Base-Backbone interact. energy: -1.093 local terms energy: -301.282991 where: bonds (distance) C4'-P energy: -62.725 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -64.720 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -81.785 Dist. restrs. and SS energy: 7.495 (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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -864.658322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.658322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.741433 (E_RNA) where: Base-Base interactions energy: -590.639 where: short stacking energy: -269.828 Base-Backbone interact. energy: 0.012 local terms energy: -277.114756 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -66.713 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -76.521 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -853.147070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.147070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.466919 (E_RNA) where: Base-Base interactions energy: -591.157 where: short stacking energy: -248.013 Base-Backbone interact. energy: -0.803 local terms energy: -261.506166 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -59.877 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -837.071796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.071796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.050596 (E_RNA) where: Base-Base interactions energy: -572.161 where: short stacking energy: -244.203 Base-Backbone interact. energy: -0.937 local terms energy: -264.951843 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -63.281 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -67.425 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -792.909808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.909808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.625380 (E_RNA) where: Base-Base interactions energy: -544.877 where: short stacking energy: -236.671 Base-Backbone interact. energy: 1.622 local terms energy: -251.369771 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -65.049 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -655.027161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.027161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.586708 (E_RNA) where: Base-Base interactions energy: -462.172 where: short stacking energy: -206.306 Base-Backbone interact. energy: -2.988 local terms energy: -207.426108 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 17.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1060.753568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.753568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.362442 (E_RNA) where: Base-Base interactions energy: -737.007 where: short stacking energy: -319.269 Base-Backbone interact. energy: -1.043 local terms energy: -327.313305 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -68.000 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -51.465 tors. eta vs tors. theta energy: -86.960 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1051.150349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.150349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.594436 (E_RNA) where: Base-Base interactions energy: -713.663 where: short stacking energy: -337.117 Base-Backbone interact. energy: -0.874 local terms energy: -337.057177 where: bonds (distance) C4'-P energy: -58.816 bonds (distance) P-C4' energy: -62.985 flat angles C4'-P-C4' energy: -72.526 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -96.240 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -996.250032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.250032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.293550 (E_RNA) where: Base-Base interactions energy: -690.336 where: short stacking energy: -308.685 Base-Backbone interact. energy: 0.169 local terms energy: -314.125918 where: bonds (distance) C4'-P energy: -63.875 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -63.197 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -84.228 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -977.345464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.345464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.027871 (E_RNA) where: Base-Base interactions energy: -668.290 where: short stacking energy: -309.725 Base-Backbone interact. energy: -1.326 local terms energy: -314.411475 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -93.947 Dist. restrs. and SS energy: 6.682 (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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -934.400625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.400625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.844314 (E_RNA) where: Base-Base interactions energy: -624.738 where: short stacking energy: -279.854 Base-Backbone interact. energy: -1.373 local terms energy: -308.733366 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -72.029 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -71.655 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: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -868.596032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.596032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.261187 (E_RNA) where: Base-Base interactions energy: -583.574 where: short stacking energy: -258.101 Base-Backbone interact. energy: -0.516 local terms energy: -289.170880 where: bonds (distance) C4'-P energy: -58.080 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -59.709 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -69.761 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -857.619978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.619978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.182652 (E_RNA) where: Base-Base interactions energy: -585.079 where: short stacking energy: -263.683 Base-Backbone interact. energy: -1.502 local terms energy: -271.601758 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -61.305 flat angles P-C4'-P energy: -44.802 tors. eta vs tors. theta energy: -67.899 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -842.798744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.798744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.599406 (E_RNA) where: Base-Base interactions energy: -570.372 where: short stacking energy: -249.609 Base-Backbone interact. energy: -0.213 local terms energy: -275.013753 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -72.477 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: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -801.915474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.915474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.069454 (E_RNA) where: Base-Base interactions energy: -563.476 where: short stacking energy: -225.912 Base-Backbone interact. energy: 3.129 local terms energy: -243.721985 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -657.701389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.701389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.148055 (E_RNA) where: Base-Base interactions energy: -449.630 where: short stacking energy: -180.411 Base-Backbone interact. energy: -0.535 local terms energy: -221.982797 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 14.447 (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: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1067.238499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.238499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.860099 (E_RNA) where: Base-Base interactions energy: -729.687 where: short stacking energy: -329.008 Base-Backbone interact. energy: -0.817 local terms energy: -338.356024 where: bonds (distance) C4'-P energy: -61.148 bonds (distance) P-C4' energy: -64.884 flat angles C4'-P-C4' energy: -73.221 flat angles P-C4'-P energy: -47.071 tors. eta vs tors. theta energy: -92.032 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1048.216282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.216282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.092828 (E_RNA) where: Base-Base interactions energy: -720.940 where: short stacking energy: -301.288 Base-Backbone interact. energy: -1.868 local terms energy: -333.285626 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -68.173 flat angles P-C4'-P energy: -51.226 tors. eta vs tors. theta energy: -92.641 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1031.968660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.968660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.448065 (E_RNA) where: Base-Base interactions energy: -726.513 where: short stacking energy: -308.493 Base-Backbone interact. energy: 0.414 local terms energy: -313.349696 where: bonds (distance) C4'-P energy: -64.094 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -69.928 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -87.374 Dist. restrs. and SS energy: 7.479 (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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1003.470593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.470593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.829258 (E_RNA) where: Base-Base interactions energy: -686.560 where: short stacking energy: -310.337 Base-Backbone interact. energy: -0.286 local terms energy: -327.983027 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -61.913 flat angles C4'-P-C4' energy: -69.891 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -92.110 Dist. restrs. and SS energy: 11.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -906.337219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.337219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.904653 (E_RNA) where: Base-Base interactions energy: -635.596 where: short stacking energy: -280.654 Base-Backbone interact. energy: -1.128 local terms energy: -270.180070 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -78.279 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: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -852.248023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.248023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.526112 (E_RNA) where: Base-Base interactions energy: -581.585 where: short stacking energy: -263.231 Base-Backbone interact. energy: -0.828 local terms energy: -273.113819 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -63.319 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -68.237 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: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -862.011253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.011253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.895606 (E_RNA) where: Base-Base interactions energy: -589.929 where: short stacking energy: -246.507 Base-Backbone interact. energy: -2.197 local terms energy: -275.769886 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -64.024 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -67.305 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -793.462096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.462096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.580604 (E_RNA) where: Base-Base interactions energy: -567.886 where: short stacking energy: -233.972 Base-Backbone interact. energy: -1.930 local terms energy: -226.764355 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -53.002 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: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -793.355459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.355459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.643620 (E_RNA) where: Base-Base interactions energy: -563.024 where: short stacking energy: -227.361 Base-Backbone interact. energy: 0.704 local terms energy: -232.323127 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -657.546323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.546323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.225638 (E_RNA) where: Base-Base interactions energy: -454.282 where: short stacking energy: -186.954 Base-Backbone interact. energy: -1.154 local terms energy: -217.789274 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -63.227 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 15.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1077.016326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.016326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.141031 (E_RNA) where: Base-Base interactions energy: -743.197 where: short stacking energy: -346.282 Base-Backbone interact. energy: -1.037 local terms energy: -332.906736 where: bonds (distance) C4'-P energy: -71.370 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -69.463 flat angles P-C4'-P energy: -48.819 tors. eta vs tors. theta energy: -88.342 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1032.842135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.842135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.856516 (E_RNA) where: Base-Base interactions energy: -734.609 where: short stacking energy: -324.569 Base-Backbone interact. energy: 1.261 local terms energy: -309.507669 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -84.061 Dist. restrs. and SS energy: 10.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1039.060832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.060832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.940536 (E_RNA) where: Base-Base interactions energy: -741.885 where: short stacking energy: -322.801 Base-Backbone interact. energy: -0.885 local terms energy: -301.170105 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -67.018 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -85.031 Dist. restrs. and SS energy: 4.880 (S_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: 29 Temperature: 1.050000 Total energy: -1011.470335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.470335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.121631 (E_RNA) where: Base-Base interactions energy: -704.472 where: short stacking energy: -312.888 Base-Backbone interact. energy: -0.420 local terms energy: -313.229992 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -66.335 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -90.395 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -921.529947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.529947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.124554 (E_RNA) where: Base-Base interactions energy: -617.653 where: short stacking energy: -280.842 Base-Backbone interact. energy: -1.338 local terms energy: -303.133331 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -68.196 flat angles P-C4'-P energy: -44.683 tors. eta vs tors. theta energy: -74.954 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -863.488229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.488229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.966286 (E_RNA) where: Base-Base interactions energy: -578.552 where: short stacking energy: -253.421 Base-Backbone interact. energy: -1.301 local terms energy: -287.113202 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -71.833 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: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -843.584065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.584065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.984436 (E_RNA) where: Base-Base interactions energy: -580.307 where: short stacking energy: -261.824 Base-Backbone interact. energy: 7.613 local terms energy: -272.290721 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -66.563 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -826.707235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.707235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.767838 (E_RNA) where: Base-Base interactions energy: -572.694 where: short stacking energy: -232.800 Base-Backbone interact. energy: 4.854 local terms energy: -259.927937 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -63.766 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -57.049 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -814.289557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.289557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.645935 (E_RNA) where: Base-Base interactions energy: -577.959 where: short stacking energy: -245.446 Base-Backbone interact. energy: 0.629 local terms energy: -237.316374 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -54.633 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -648.390257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.390257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.352534 (E_RNA) where: Base-Base interactions energy: -474.675 where: short stacking energy: -189.606 Base-Backbone interact. energy: 6.772 local terms energy: -190.449726 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 9.962 (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: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1050.960152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.960152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.519100 (E_RNA) where: Base-Base interactions energy: -721.925 where: short stacking energy: -338.695 Base-Backbone interact. energy: -1.583 local terms energy: -328.011253 where: bonds (distance) C4'-P energy: -61.493 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -68.202 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -93.430 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: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1057.513867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.513867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.060005 (E_RNA) where: Base-Base interactions energy: -741.448 where: short stacking energy: -317.844 Base-Backbone interact. energy: -0.589 local terms energy: -321.023096 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -61.922 flat angles C4'-P-C4' energy: -72.795 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -85.663 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: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1012.579110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.579110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.313629 (E_RNA) where: Base-Base interactions energy: -699.944 where: short stacking energy: -293.059 Base-Backbone interact. energy: -1.527 local terms energy: -314.842124 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -64.007 flat angles C4'-P-C4' energy: -65.848 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -82.465 Dist. restrs. and SS energy: 3.735 (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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -976.308583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.308583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.147113 (E_RNA) where: Base-Base interactions energy: -676.174 where: short stacking energy: -304.077 Base-Backbone interact. energy: -0.644 local terms energy: -311.329232 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -89.492 Dist. restrs. and SS energy: 11.839 (S_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: 30 Temperature: 1.100000 Total energy: -881.072276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.072276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.139240 (E_RNA) where: Base-Base interactions energy: -601.045 where: short stacking energy: -263.821 Base-Backbone interact. energy: 0.907 local terms energy: -283.001205 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -49.823 tors. eta vs tors. theta energy: -73.159 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -928.268554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.268554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.932874 (E_RNA) where: Base-Base interactions energy: -629.335 where: short stacking energy: -272.172 Base-Backbone interact. energy: 1.851 local terms energy: -301.449092 where: bonds (distance) C4'-P energy: -62.823 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -66.291 flat angles P-C4'-P energy: -46.772 tors. eta vs tors. theta energy: -71.985 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -871.592483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.592483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.412392 (E_RNA) where: Base-Base interactions energy: -600.916 where: short stacking energy: -239.611 Base-Backbone interact. energy: -1.317 local terms energy: -271.179723 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -62.409 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -799.377791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.377791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.854138 (E_RNA) where: Base-Base interactions energy: -559.088 where: short stacking energy: -228.746 Base-Backbone interact. energy: -0.382 local terms energy: -242.384032 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -808.370647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.370647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.553908 (E_RNA) where: Base-Base interactions energy: -566.645 where: short stacking energy: -238.954 Base-Backbone interact. energy: -0.631 local terms energy: -242.278032 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -59.879 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -659.553564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.553564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.060371 (E_RNA) where: Base-Base interactions energy: -465.207 where: short stacking energy: -169.478 Base-Backbone interact. energy: -4.109 local terms energy: -204.744047 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 14.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1061.044835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.044835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.129413 (E_RNA) where: Base-Base interactions energy: -729.022 where: short stacking energy: -330.983 Base-Backbone interact. energy: -0.369 local terms energy: -332.739081 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -66.616 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -52.353 tors. eta vs tors. theta energy: -88.297 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1066.588497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.588497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.205728 (E_RNA) where: Base-Base interactions energy: -743.922 where: short stacking energy: -318.856 Base-Backbone interact. energy: -2.916 local terms energy: -326.367356 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -72.668 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -87.523 Dist. restrs. and SS energy: 6.617 (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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1006.671091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.671091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.968748 (E_RNA) where: Base-Base interactions energy: -703.526 where: short stacking energy: -307.306 Base-Backbone interact. energy: 4.631 local terms energy: -313.073987 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -67.491 flat angles P-C4'-P energy: -51.834 tors. eta vs tors. theta energy: -90.438 Dist. restrs. and SS energy: 5.298 (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: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1020.463699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.463699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.936820 (E_RNA) where: Base-Base interactions energy: -717.838 where: short stacking energy: -316.710 Base-Backbone interact. energy: -0.426 local terms energy: -304.673145 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -65.934 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -943.216654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.216654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.616127 (E_RNA) where: Base-Base interactions energy: -642.154 where: short stacking energy: -278.122 Base-Backbone interact. energy: 1.884 local terms energy: -307.345751 where: bonds (distance) C4'-P energy: -60.308 bonds (distance) P-C4' energy: -66.480 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -75.019 Dist. restrs. and SS energy: 4.399 (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: 31 Temperature: 1.150000 Total energy: -895.636287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.636287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.184945 (E_RNA) where: Base-Base interactions energy: -627.004 where: short stacking energy: -272.042 Base-Backbone interact. energy: -0.223 local terms energy: -270.957787 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -64.561 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: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -895.790650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.790650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.700476 (E_RNA) where: Base-Base interactions energy: -629.948 where: short stacking energy: -269.740 Base-Backbone interact. energy: 0.460 local terms energy: -267.211888 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -76.390 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: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -797.054383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.054383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.862761 (E_RNA) where: Base-Base interactions energy: -533.043 where: short stacking energy: -227.187 Base-Backbone interact. energy: -2.353 local terms energy: -263.466517 where: bonds (distance) C4'-P energy: -58.841 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -796.588117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.588117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.310732 (E_RNA) where: Base-Base interactions energy: -541.950 where: short stacking energy: -217.673 Base-Backbone interact. energy: -1.906 local terms energy: -253.454777 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -660.452279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.452279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.646540 (E_RNA) where: Base-Base interactions energy: -454.136 where: short stacking energy: -193.363 Base-Backbone interact. energy: -0.954 local terms energy: -220.556441 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 15.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1077.872347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.872347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.130518 (E_RNA) where: Base-Base interactions energy: -765.435 where: short stacking energy: -320.381 Base-Backbone interact. energy: -1.440 local terms energy: -317.255328 where: bonds (distance) C4'-P energy: -63.402 bonds (distance) P-C4' energy: -61.081 flat angles C4'-P-C4' energy: -69.727 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -78.808 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1051.314794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.314794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.026974 (E_RNA) where: Base-Base interactions energy: -724.295 where: short stacking energy: -321.165 Base-Backbone interact. energy: -0.923 local terms energy: -327.808636 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -60.073 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -53.761 tors. eta vs tors. theta energy: -91.716 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1006.738596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.738596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.780930 (E_RNA) where: Base-Base interactions energy: -706.571 where: short stacking energy: -306.500 Base-Backbone interact. energy: 1.103 local terms energy: -309.312439 where: bonds (distance) C4'-P energy: -59.719 bonds (distance) P-C4' energy: -70.075 flat angles C4'-P-C4' energy: -61.654 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -76.889 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1030.229321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.229321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.220533 (E_RNA) where: Base-Base interactions energy: -717.394 where: short stacking energy: -314.231 Base-Backbone interact. energy: -0.028 local terms energy: -314.798800 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -68.280 flat angles P-C4'-P energy: -49.866 tors. eta vs tors. theta energy: -91.990 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -908.700218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.700218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.315757 (E_RNA) where: Base-Base interactions energy: -612.134 where: short stacking energy: -276.064 Base-Backbone interact. energy: -0.468 local terms energy: -297.713119 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -80.817 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -915.881288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.881288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.150901 (E_RNA) where: Base-Base interactions energy: -628.565 where: short stacking energy: -282.651 Base-Backbone interact. energy: -3.036 local terms energy: -287.549949 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -60.856 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -81.844 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -894.027741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.027741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.632146 (E_RNA) where: Base-Base interactions energy: -620.690 where: short stacking energy: -286.965 Base-Backbone interact. energy: -0.910 local terms energy: -273.032637 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -42.573 tors. eta vs tors. theta energy: -70.522 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: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -799.156665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.156665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.579886 (E_RNA) where: Base-Base interactions energy: -531.216 where: short stacking energy: -230.419 Base-Backbone interact. energy: -1.922 local terms energy: -269.442085 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -64.291 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -815.289744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.289744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.756715 (E_RNA) where: Base-Base interactions energy: -576.382 where: short stacking energy: -239.606 Base-Backbone interact. energy: -2.485 local terms energy: -237.889588 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -65.053 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -689.068713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.068713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.658132 (E_RNA) where: Base-Base interactions energy: -475.230 where: short stacking energy: -183.936 Base-Backbone interact. energy: -2.029 local terms energy: -223.399328 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 11.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1098.696222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.696222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.917987 (E_RNA) where: Base-Base interactions energy: -761.668 where: short stacking energy: -324.973 Base-Backbone interact. energy: -0.726 local terms energy: -341.524253 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -73.610 flat angles P-C4'-P energy: -51.671 tors. eta vs tors. theta energy: -96.154 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: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1048.009073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.009073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.102892 (E_RNA) where: Base-Base interactions energy: -714.844 where: short stacking energy: -332.696 Base-Backbone interact. energy: -1.040 local terms energy: -333.218197 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -73.459 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -92.285 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1017.327905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.327905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.542691 (E_RNA) where: Base-Base interactions energy: -713.696 where: short stacking energy: -302.048 Base-Backbone interact. energy: -1.511 local terms energy: -308.335950 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -59.917 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -89.999 Dist. restrs. and SS energy: 6.215 (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: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1015.823855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.823855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.293958 (E_RNA) where: Base-Base interactions energy: -698.513 where: short stacking energy: -304.495 Base-Backbone interact. energy: -1.212 local terms energy: -318.568781 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -63.464 flat angles C4'-P-C4' energy: -70.502 flat angles P-C4'-P energy: -45.397 tors. eta vs tors. theta energy: -85.139 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -899.507503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.507503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.514801 (E_RNA) where: Base-Base interactions energy: -608.875 where: short stacking energy: -265.701 Base-Backbone interact. energy: -0.277 local terms energy: -295.362804 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -65.284 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -81.382 Dist. restrs. and SS energy: 5.007 (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: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -930.383037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.383037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.698292 (E_RNA) where: Base-Base interactions energy: -644.588 where: short stacking energy: -285.610 Base-Backbone interact. energy: 2.611 local terms energy: -288.720741 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -68.671 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -79.693 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -879.204431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.204431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.238266 (E_RNA) where: Base-Base interactions energy: -604.680 where: short stacking energy: -255.780 Base-Backbone interact. energy: -0.616 local terms energy: -275.942773 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -74.064 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -835.278967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.278967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.694236 (E_RNA) where: Base-Base interactions energy: -575.479 where: short stacking energy: -249.776 Base-Backbone interact. energy: -1.294 local terms energy: -259.921216 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -74.252 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -777.533653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.533653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.290160 (E_RNA) where: Base-Base interactions energy: -532.087 where: short stacking energy: -211.761 Base-Backbone interact. energy: 4.563 local terms energy: -250.765733 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -59.554 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: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -666.946587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.946587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.987946 (E_RNA) where: Base-Base interactions energy: -455.432 where: short stacking energy: -180.770 Base-Backbone interact. energy: 0.659 local terms energy: -233.215309 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 21.041 (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: 34 Temperature: 0.900000 Total energy: -1107.268285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.268285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.443351 (E_RNA) where: Base-Base interactions energy: -771.948 where: short stacking energy: -345.196 Base-Backbone interact. energy: -0.112 local terms energy: -340.383324 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -72.593 flat angles P-C4'-P energy: -50.314 tors. eta vs tors. theta energy: -95.858 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1043.287984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.287984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.743266 (E_RNA) where: Base-Base interactions energy: -708.080 where: short stacking energy: -308.618 Base-Backbone interact. energy: -1.067 local terms energy: -334.595316 where: bonds (distance) C4'-P energy: -62.164 bonds (distance) P-C4' energy: -66.698 flat angles C4'-P-C4' energy: -75.142 flat angles P-C4'-P energy: -48.086 tors. eta vs tors. theta energy: -82.505 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1022.741298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.741298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.075635 (E_RNA) where: Base-Base interactions energy: -710.463 where: short stacking energy: -312.051 Base-Backbone interact. energy: -1.485 local terms energy: -315.127666 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -70.177 flat angles P-C4'-P energy: -45.197 tors. eta vs tors. theta energy: -90.124 Dist. restrs. and SS energy: 4.334 (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: 34 Temperature: 1.050000 Total energy: -942.708161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.708161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.442569 (E_RNA) where: Base-Base interactions energy: -643.599 where: short stacking energy: -279.491 Base-Backbone interact. energy: -1.118 local terms energy: -301.725590 where: bonds (distance) C4'-P energy: -59.737 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -80.669 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -933.540805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.540805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.079753 (E_RNA) where: Base-Base interactions energy: -656.719 where: short stacking energy: -291.895 Base-Backbone interact. energy: -1.401 local terms energy: -275.959455 where: bonds (distance) C4'-P energy: -64.068 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -77.145 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -842.850689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.850689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.004742 (E_RNA) where: Base-Base interactions energy: -590.428 where: short stacking energy: -257.179 Base-Backbone interact. energy: -2.227 local terms energy: -252.350514 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -58.477 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -67.627 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -895.412467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.412467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.787015 (E_RNA) where: Base-Base interactions energy: -621.050 where: short stacking energy: -269.417 Base-Backbone interact. energy: 0.037 local terms energy: -274.774029 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -73.774 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -846.669630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.669630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.827631 (E_RNA) where: Base-Base interactions energy: -580.409 where: short stacking energy: -259.186 Base-Backbone interact. energy: 1.003 local terms energy: -272.421060 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -75.787 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -753.709969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.709969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.733352 (E_RNA) where: Base-Base interactions energy: -526.813 where: short stacking energy: -227.922 Base-Backbone interact. energy: -0.807 local terms energy: -230.113560 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -61.033 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -669.169464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.169464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.928515 (E_RNA) where: Base-Base interactions energy: -461.580 where: short stacking energy: -186.055 Base-Backbone interact. energy: -0.264 local terms energy: -219.084182 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -59.913 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 11.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1081.862090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.862090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.500023 (E_RNA) where: Base-Base interactions energy: -781.508 where: short stacking energy: -331.808 Base-Backbone interact. energy: -1.484 local terms energy: -304.507740 where: bonds (distance) C4'-P energy: -59.701 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -64.958 flat angles P-C4'-P energy: -44.919 tors. eta vs tors. theta energy: -84.481 Dist. restrs. and SS energy: 5.638 (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: 35 Temperature: 0.950000 Total energy: -1037.060823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.060823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.294276 (E_RNA) where: Base-Base interactions energy: -714.180 where: short stacking energy: -327.017 Base-Backbone interact. energy: -0.715 local terms energy: -322.399033 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -77.137 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -87.840 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: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1025.500974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.500974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.663983 (E_RNA) where: Base-Base interactions energy: -726.724 where: short stacking energy: -311.232 Base-Backbone interact. energy: 0.322 local terms energy: -305.262359 where: bonds (distance) C4'-P energy: -58.218 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -69.544 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -86.427 Dist. restrs. and SS energy: 6.163 (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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -964.457323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.457323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.226267 (E_RNA) where: Base-Base interactions energy: -664.573 where: short stacking energy: -303.651 Base-Backbone interact. energy: 1.729 local terms energy: -302.382157 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -66.959 flat angles P-C4'-P energy: -49.288 tors. eta vs tors. theta energy: -80.304 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -944.776678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.776678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.568323 (E_RNA) where: Base-Base interactions energy: -666.934 where: short stacking energy: -297.317 Base-Backbone interact. energy: -1.885 local terms energy: -277.749124 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -73.191 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -67.451 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -906.414394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.414394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.687190 (E_RNA) where: Base-Base interactions energy: -630.497 where: short stacking energy: -268.782 Base-Backbone interact. energy: 0.233 local terms energy: -276.423344 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -73.354 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -854.263166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.263166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.330330 (E_RNA) where: Base-Base interactions energy: -585.100 where: short stacking energy: -266.123 Base-Backbone interact. energy: -2.156 local terms energy: -271.074634 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -772.460558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.460558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.058602 (E_RNA) where: Base-Base interactions energy: -534.183 where: short stacking energy: -215.235 Base-Backbone interact. energy: 1.782 local terms energy: -246.658082 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -63.136 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -803.734626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.734626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.364302 (E_RNA) where: Base-Base interactions energy: -548.180 where: short stacking energy: -230.498 Base-Backbone interact. energy: -0.732 local terms energy: -255.452753 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -66.752 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -60.643 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: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -676.547270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.547270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.213602 (E_RNA) where: Base-Base interactions energy: -475.129 where: short stacking energy: -174.479 Base-Backbone interact. energy: 0.362 local terms energy: -218.446453 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 16.666 (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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1109.603394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.603394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.410861 (E_RNA) where: Base-Base interactions energy: -781.382 where: short stacking energy: -346.182 Base-Backbone interact. energy: -1.851 local terms energy: -332.177698 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -62.296 flat angles C4'-P-C4' energy: -75.024 flat angles P-C4'-P energy: -51.555 tors. eta vs tors. theta energy: -89.100 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1044.879782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.879782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.321206 (E_RNA) where: Base-Base interactions energy: -712.011 where: short stacking energy: -319.550 Base-Backbone interact. energy: -0.076 local terms energy: -333.234664 where: bonds (distance) C4'-P energy: -68.983 bonds (distance) P-C4' energy: -63.221 flat angles C4'-P-C4' energy: -63.024 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -91.583 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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1038.778297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.778297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.884768 (E_RNA) where: Base-Base interactions energy: -727.251 where: short stacking energy: -317.964 Base-Backbone interact. energy: -0.615 local terms energy: -315.018411 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -69.743 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -92.573 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -983.498776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.498776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.921335 (E_RNA) where: Base-Base interactions energy: -676.058 where: short stacking energy: -308.445 Base-Backbone interact. energy: -1.591 local terms energy: -306.272797 where: bonds (distance) C4'-P energy: -55.263 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -65.475 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -87.695 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -990.133135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.133135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.272719 (E_RNA) where: Base-Base interactions energy: -677.431 where: short stacking energy: -277.245 Base-Backbone interact. energy: -0.954 local terms energy: -312.887713 where: bonds (distance) C4'-P energy: -67.829 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -68.802 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -75.827 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: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -901.684799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.684799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.491024 (E_RNA) where: Base-Base interactions energy: -620.752 where: short stacking energy: -286.646 Base-Backbone interact. energy: 0.359 local terms energy: -282.097450 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -71.105 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -855.646952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.646952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.699778 (E_RNA) where: Base-Base interactions energy: -584.030 where: short stacking energy: -253.795 Base-Backbone interact. energy: -1.167 local terms energy: -273.502926 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -63.384 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -73.408 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: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -827.238187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.238187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.504865 (E_RNA) where: Base-Base interactions energy: -591.222 where: short stacking energy: -240.550 Base-Backbone interact. energy: 1.469 local terms energy: -237.751858 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -53.898 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -803.212330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.212330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.000599 (E_RNA) where: Base-Base interactions energy: -568.176 where: short stacking energy: -236.273 Base-Backbone interact. energy: 1.147 local terms energy: -236.971860 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -654.093636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.093636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.624828 (E_RNA) where: Base-Base interactions energy: -457.884 where: short stacking energy: -185.676 Base-Backbone interact. energy: 0.791 local terms energy: -207.531713 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 10.531 (S_DIST_RNA) chem. 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: -1099.236409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.236409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.372566 (E_RNA) where: Base-Base interactions energy: -769.337 where: short stacking energy: -343.593 Base-Backbone interact. energy: 0.745 local terms energy: -336.780826 where: bonds (distance) C4'-P energy: -58.348 bonds (distance) P-C4' energy: -65.463 flat angles C4'-P-C4' energy: -73.507 flat angles P-C4'-P energy: -51.969 tors. eta vs tors. theta energy: -87.495 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1037.377732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.377732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.670928 (E_RNA) where: Base-Base interactions energy: -720.982 where: short stacking energy: -317.393 Base-Backbone interact. energy: -0.205 local terms energy: -321.484357 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -64.854 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -93.195 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1032.263578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.263578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.257300 (E_RNA) where: Base-Base interactions energy: -707.973 where: short stacking energy: -337.223 Base-Backbone interact. energy: -0.843 local terms energy: -324.441211 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -69.367 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -92.345 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: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -971.756461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.756461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.480100 (E_RNA) where: Base-Base interactions energy: -665.432 where: short stacking energy: -284.390 Base-Backbone interact. energy: -0.875 local terms energy: -307.173408 where: bonds (distance) C4'-P energy: -62.913 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -50.756 tors. eta vs tors. theta energy: -77.980 Dist. restrs. and SS energy: 1.724 (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: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -968.979039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.979039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.664263 (E_RNA) where: Base-Base interactions energy: -681.720 where: short stacking energy: -287.461 Base-Backbone interact. energy: 4.843 local terms energy: -293.787181 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -86.181 Dist. restrs. and SS energy: 1.685 (S_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: 37 Temperature: 1.150000 Total energy: -901.331259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.331259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.203404 (E_RNA) where: Base-Base interactions energy: -609.401 where: short stacking energy: -274.348 Base-Backbone interact. energy: -0.905 local terms energy: -293.897715 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -81.416 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -876.041035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.041035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.788455 (E_RNA) where: Base-Base interactions energy: -616.578 where: short stacking energy: -267.292 Base-Backbone interact. energy: -2.159 local terms energy: -260.050951 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -76.062 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -841.927142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.927142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.386411 (E_RNA) where: Base-Base interactions energy: -577.682 where: short stacking energy: -245.351 Base-Backbone interact. energy: -1.078 local terms energy: -264.626110 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -59.459 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -68.204 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -803.250335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.250335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.539179 (E_RNA) where: Base-Base interactions energy: -545.193 where: short stacking energy: -232.084 Base-Backbone interact. energy: 0.787 local terms energy: -260.132689 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -674.303301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.303301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.176948 (E_RNA) where: Base-Base interactions energy: -448.325 where: short stacking energy: -176.943 Base-Backbone interact. energy: -2.516 local terms energy: -236.336175 where: bonds (distance) C4'-P energy: -55.198 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 12.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1101.381385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.381385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.654212 (E_RNA) where: Base-Base interactions energy: -785.705 where: short stacking energy: -338.298 Base-Backbone interact. energy: -0.681 local terms energy: -321.268222 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -66.525 flat angles C4'-P-C4' energy: -71.519 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -92.240 Dist. restrs. and SS energy: 6.273 (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: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1063.212683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.212683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.681464 (E_RNA) where: Base-Base interactions energy: -740.192 where: short stacking energy: -324.296 Base-Backbone interact. energy: -2.375 local terms energy: -326.114067 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -66.192 flat angles C4'-P-C4' energy: -71.482 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -91.062 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1022.521690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.521690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.054667 (E_RNA) where: Base-Base interactions energy: -715.261 where: short stacking energy: -315.393 Base-Backbone interact. energy: -0.835 local terms energy: -307.958299 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -61.997 flat angles P-C4'-P energy: -50.306 tors. eta vs tors. theta energy: -91.575 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: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -988.510184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.510184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.781866 (E_RNA) where: Base-Base interactions energy: -690.116 where: short stacking energy: -295.703 Base-Backbone interact. energy: -1.599 local terms energy: -298.066791 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -69.421 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -80.720 Dist. restrs. and SS energy: 1.272 (S_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: 1.100000 Total energy: -943.059730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.059730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.468973 (E_RNA) where: Base-Base interactions energy: -648.924 where: short stacking energy: -292.092 Base-Backbone interact. energy: -0.550 local terms energy: -293.994669 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -73.531 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -79.151 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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -906.764769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.764769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.695806 (E_RNA) where: Base-Base interactions energy: -620.029 where: short stacking energy: -275.573 Base-Backbone interact. energy: -1.988 local terms energy: -286.679128 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -66.320 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -71.815 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -856.542363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.542363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.302610 (E_RNA) where: Base-Base interactions energy: -591.346 where: short stacking energy: -262.740 Base-Backbone interact. energy: 0.011 local terms energy: -265.967573 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -824.896649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.896649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.050140 (E_RNA) where: Base-Base interactions energy: -569.221 where: short stacking energy: -259.448 Base-Backbone interact. energy: 0.445 local terms energy: -257.274245 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -73.068 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -798.280390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.280390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.253582 (E_RNA) where: Base-Base interactions energy: -550.857 where: short stacking energy: -237.567 Base-Backbone interact. energy: -1.749 local terms energy: -249.647798 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -670.483118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.483118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.017878 (E_RNA) where: Base-Base interactions energy: -475.099 where: short stacking energy: -212.424 Base-Backbone interact. energy: 0.469 local terms energy: -214.387665 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 18.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1087.040119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.040119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.767764 (E_RNA) where: Base-Base interactions energy: -762.827 where: short stacking energy: -346.860 Base-Backbone interact. energy: -3.308 local terms energy: -326.633412 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -68.076 flat angles C4'-P-C4' energy: -65.539 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -93.066 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1074.442488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.442488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.049037 (E_RNA) where: Base-Base interactions energy: -745.811 where: short stacking energy: -328.450 Base-Backbone interact. energy: -1.321 local terms energy: -327.916824 where: bonds (distance) C4'-P energy: -59.058 bonds (distance) P-C4' energy: -65.198 flat angles C4'-P-C4' energy: -67.234 flat angles P-C4'-P energy: -49.270 tors. eta vs tors. theta energy: -87.156 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: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1056.556370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.556370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.630310 (E_RNA) where: Base-Base interactions energy: -743.184 where: short stacking energy: -309.679 Base-Backbone interact. energy: -0.576 local terms energy: -318.871054 where: bonds (distance) C4'-P energy: -61.481 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -51.313 tors. eta vs tors. theta energy: -87.648 Dist. restrs. and SS energy: 6.074 (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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -977.631225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.631225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.994940 (E_RNA) where: Base-Base interactions energy: -675.881 where: short stacking energy: -293.223 Base-Backbone interact. energy: 1.380 local terms energy: -303.493735 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -69.386 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -86.098 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -960.758022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.758022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.327756 (E_RNA) where: Base-Base interactions energy: -670.251 where: short stacking energy: -290.660 Base-Backbone interact. energy: -3.620 local terms energy: -290.456891 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -62.059 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -79.055 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -853.233621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.233621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.196756 (E_RNA) where: Base-Base interactions energy: -579.041 where: short stacking energy: -257.354 Base-Backbone interact. energy: 1.807 local terms energy: -276.962592 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -70.818 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: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -900.293488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.293488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.150672 (E_RNA) where: Base-Base interactions energy: -620.937 where: short stacking energy: -260.188 Base-Backbone interact. energy: 2.113 local terms energy: -285.327248 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -58.971 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -73.904 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: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -842.502567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.502567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.127756 (E_RNA) where: Base-Base interactions energy: -567.574 where: short stacking energy: -237.223 Base-Backbone interact. energy: 0.801 local terms energy: -276.354854 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -65.530 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -66.791 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: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -830.553138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.553138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.218246 (E_RNA) where: Base-Base interactions energy: -571.714 where: short stacking energy: -230.453 Base-Backbone interact. energy: -1.424 local terms energy: -258.080289 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -61.017 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -643.433875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.433875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.133683 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -182.886 Base-Backbone interact. energy: -3.492 local terms energy: -227.124376 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -67.723 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 10.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1108.393448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.393448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.853534 (E_RNA) where: Base-Base interactions energy: -769.453 where: short stacking energy: -338.511 Base-Backbone interact. energy: -2.719 local terms energy: -336.681801 where: bonds (distance) C4'-P energy: -62.498 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -50.562 tors. eta vs tors. theta energy: -95.702 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: 40 Temperature: 0.950000 Total energy: -1059.773753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.773753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.144633 (E_RNA) where: Base-Base interactions energy: -751.880 where: short stacking energy: -326.449 Base-Backbone interact. energy: 0.598 local terms energy: -314.862445 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -70.778 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -88.465 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1036.059299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.059299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.357708 (E_RNA) where: Base-Base interactions energy: -727.442 where: short stacking energy: -313.237 Base-Backbone interact. energy: -1.274 local terms energy: -308.642168 where: bonds (distance) C4'-P energy: -60.344 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -85.118 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -951.421811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.421811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.865281 (E_RNA) where: Base-Base interactions energy: -658.881 where: short stacking energy: -274.773 Base-Backbone interact. energy: -1.783 local terms energy: -291.201889 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -62.810 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -83.332 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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -969.252125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.252125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.096002 (E_RNA) where: Base-Base interactions energy: -670.153 where: short stacking energy: -286.850 Base-Backbone interact. energy: -1.204 local terms energy: -298.739428 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -62.547 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -85.086 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -879.515841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.515841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.971642 (E_RNA) where: Base-Base interactions energy: -617.517 where: short stacking energy: -273.967 Base-Backbone interact. energy: -1.446 local terms energy: -261.008799 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -70.318 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -901.760820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.760820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.458464 (E_RNA) where: Base-Base interactions energy: -614.674 where: short stacking energy: -280.589 Base-Backbone interact. energy: -0.731 local terms energy: -291.053839 where: bonds (distance) C4'-P energy: -61.007 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -64.160 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -85.198 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: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -842.608503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.608503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.290701 (E_RNA) where: Base-Base interactions energy: -602.896 where: short stacking energy: -230.122 Base-Backbone interact. energy: 0.143 local terms energy: -240.537518 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -55.134 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: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -810.918273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.918273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.837507 (E_RNA) where: Base-Base interactions energy: -547.460 where: short stacking energy: -215.539 Base-Backbone interact. energy: -2.290 local terms energy: -264.087567 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -60.074 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -59.744 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -657.749161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.749161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.940142 (E_RNA) where: Base-Base interactions energy: -456.279 where: short stacking energy: -197.194 Base-Backbone interact. energy: -0.830 local terms energy: -223.830470 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 23.191 (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: 41 Temperature: 0.900000 Total energy: -1112.131768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.131768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.752162 (E_RNA) where: Base-Base interactions energy: -778.401 where: short stacking energy: -338.665 Base-Backbone interact. energy: -0.536 local terms energy: -333.815091 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -73.021 flat angles P-C4'-P energy: -49.467 tors. eta vs tors. theta energy: -91.857 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: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1057.971645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.971645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.312746 (E_RNA) where: Base-Base interactions energy: -738.954 where: short stacking energy: -325.695 Base-Backbone interact. energy: -0.795 local terms energy: -324.563272 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -60.756 flat angles C4'-P-C4' energy: -69.790 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -90.780 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1028.317416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.317416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.501065 (E_RNA) where: Base-Base interactions energy: -716.693 where: short stacking energy: -302.482 Base-Backbone interact. energy: 1.336 local terms energy: -315.143550 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -69.725 flat angles P-C4'-P energy: -52.877 tors. eta vs tors. theta energy: -79.246 Dist. restrs. and SS energy: 2.184 (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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1025.537549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.537549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.765618 (E_RNA) where: Base-Base interactions energy: -722.897 where: short stacking energy: -305.275 Base-Backbone interact. energy: 4.143 local terms energy: -307.011348 where: bonds (distance) C4'-P energy: -62.537 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -46.328 tors. eta vs tors. theta energy: -86.756 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: 41 Temperature: 1.100000 Total energy: -963.047137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.047137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.495590 (E_RNA) where: Base-Base interactions energy: -649.158 where: short stacking energy: -283.625 Base-Backbone interact. energy: -0.359 local terms energy: -313.978813 where: bonds (distance) C4'-P energy: -60.648 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -73.816 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -76.988 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: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -889.529672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.529672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.169624 (E_RNA) where: Base-Base interactions energy: -608.287 where: short stacking energy: -263.925 Base-Backbone interact. energy: 0.006 local terms energy: -281.888734 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -64.702 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -73.499 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -849.717731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.717731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.373410 (E_RNA) where: Base-Base interactions energy: -585.163 where: short stacking energy: -264.274 Base-Backbone interact. energy: -0.829 local terms energy: -271.380868 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -64.241 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: 7.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -867.521220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.521220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.103196 (E_RNA) where: Base-Base interactions energy: -611.310 where: short stacking energy: -263.655 Base-Backbone interact. energy: 3.616 local terms energy: -260.409176 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -63.521 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: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -833.455026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.455026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.075697 (E_RNA) where: Base-Base interactions energy: -574.791 where: short stacking energy: -229.468 Base-Backbone interact. energy: 0.462 local terms energy: -259.746372 where: bonds (distance) C4'-P energy: -55.866 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -636.344023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.344023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.668579 (E_RNA) where: Base-Base interactions energy: -448.329 where: short stacking energy: -166.481 Base-Backbone interact. energy: -1.231 local terms energy: -205.108599 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 18.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1143.285397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.285397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.788095 (E_RNA) where: Base-Base interactions energy: -801.657 where: short stacking energy: -344.691 Base-Backbone interact. energy: 0.790 local terms energy: -342.921326 where: bonds (distance) C4'-P energy: -61.215 bonds (distance) P-C4' energy: -63.384 flat angles C4'-P-C4' energy: -71.050 flat angles P-C4'-P energy: -50.611 tors. eta vs tors. theta energy: -96.661 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: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1062.879055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.879055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.958969 (E_RNA) where: Base-Base interactions energy: -755.802 where: short stacking energy: -331.051 Base-Backbone interact. energy: -1.001 local terms energy: -312.156091 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -86.054 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1073.788806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.788806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.188793 (E_RNA) where: Base-Base interactions energy: -744.123 where: short stacking energy: -321.661 Base-Backbone interact. energy: -1.080 local terms energy: -328.985727 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -67.765 flat angles P-C4'-P energy: -54.487 tors. eta vs tors. theta energy: -89.086 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -968.946905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.946905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.785312 (E_RNA) where: Base-Base interactions energy: -687.481 where: short stacking energy: -289.434 Base-Backbone interact. energy: 2.499 local terms energy: -287.802883 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -73.945 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -936.080123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.080123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.790243 (E_RNA) where: Base-Base interactions energy: -642.795 where: short stacking energy: -293.373 Base-Backbone interact. energy: -2.315 local terms energy: -291.680631 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -65.925 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -77.751 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: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -916.301803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.301803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.330759 (E_RNA) where: Base-Base interactions energy: -636.143 where: short stacking energy: -270.711 Base-Backbone interact. energy: -1.004 local terms energy: -280.183627 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -870.842099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.842099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.889702 (E_RNA) where: Base-Base interactions energy: -591.500 where: short stacking energy: -247.825 Base-Backbone interact. energy: -2.228 local terms energy: -278.161991 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -58.090 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -61.092 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -818.923247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.923247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.986729 (E_RNA) where: Base-Base interactions energy: -559.598 where: short stacking energy: -243.802 Base-Backbone interact. energy: -3.385 local terms energy: -261.004283 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -71.084 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -812.843355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.843355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.819683 (E_RNA) where: Base-Base interactions energy: -575.557 where: short stacking energy: -234.403 Base-Backbone interact. energy: 0.831 local terms energy: -239.093607 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -53.832 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -658.645021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.645021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.534357 (E_RNA) where: Base-Base interactions energy: -475.120 where: short stacking energy: -204.117 Base-Backbone interact. energy: -1.757 local terms energy: -196.656896 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 14.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1111.566124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.566124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.423165 (E_RNA) where: Base-Base interactions energy: -776.863 where: short stacking energy: -338.554 Base-Backbone interact. energy: -1.446 local terms energy: -334.113928 where: bonds (distance) C4'-P energy: -60.523 bonds (distance) P-C4' energy: -62.565 flat angles C4'-P-C4' energy: -65.196 flat angles P-C4'-P energy: -51.647 tors. eta vs tors. theta energy: -94.183 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1067.746957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.746957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.966947 (E_RNA) where: Base-Base interactions energy: -744.539 where: short stacking energy: -318.003 Base-Backbone interact. energy: -1.335 local terms energy: -322.092753 where: bonds (distance) C4'-P energy: -61.898 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -66.175 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -91.322 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1073.954272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.954272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.385834 (E_RNA) where: Base-Base interactions energy: -751.746 where: short stacking energy: -326.485 Base-Backbone interact. energy: -0.541 local terms energy: -328.098500 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -69.603 flat angles P-C4'-P energy: -52.818 tors. eta vs tors. theta energy: -94.827 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -994.993992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.993992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.832370 (E_RNA) where: Base-Base interactions energy: -696.783 where: short stacking energy: -313.941 Base-Backbone interact. energy: 1.042 local terms energy: -304.091224 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -69.701 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -87.627 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -967.399801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.399801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.815113 (E_RNA) where: Base-Base interactions energy: -674.575 where: short stacking energy: -292.024 Base-Backbone interact. energy: 0.058 local terms energy: -293.298460 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -66.687 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -84.553 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: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -930.438204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.438204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.062925 (E_RNA) where: Base-Base interactions energy: -651.884 where: short stacking energy: -285.642 Base-Backbone interact. energy: -1.088 local terms energy: -278.090132 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -47.983 tors. eta vs tors. theta energy: -71.117 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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -907.091133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.091133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.807135 (E_RNA) where: Base-Base interactions energy: -626.001 where: short stacking energy: -281.880 Base-Backbone interact. energy: 0.345 local terms energy: -282.151167 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -51.654 tors. eta vs tors. theta energy: -73.635 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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -842.298076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.298076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.946935 (E_RNA) where: Base-Base interactions energy: -578.552 where: short stacking energy: -245.856 Base-Backbone interact. energy: 0.212 local terms energy: -267.606586 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -61.862 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -749.835957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.835957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.697753 (E_RNA) where: Base-Base interactions energy: -517.432 where: short stacking energy: -210.796 Base-Backbone interact. energy: -2.561 local terms energy: -232.705538 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -637.943548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.943548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.721193 (E_RNA) where: Base-Base interactions energy: -450.403 where: short stacking energy: -171.242 Base-Backbone interact. energy: -3.111 local terms energy: -197.207219 where: bonds (distance) C4'-P energy: -54.916 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 12.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1104.676034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.676034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.065784 (E_RNA) where: Base-Base interactions energy: -775.967 where: short stacking energy: -333.879 Base-Backbone interact. energy: -0.249 local terms energy: -328.850195 where: bonds (distance) C4'-P energy: -63.805 bonds (distance) P-C4' energy: -63.300 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -86.017 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1085.537393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.537393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.960066 (E_RNA) where: Base-Base interactions energy: -768.374 where: short stacking energy: -340.988 Base-Backbone interact. energy: -1.817 local terms energy: -315.768809 where: bonds (distance) C4'-P energy: -55.816 bonds (distance) P-C4' energy: -65.620 flat angles C4'-P-C4' energy: -65.069 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -87.324 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: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1059.709696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.709696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.304294 (E_RNA) where: Base-Base interactions energy: -755.595 where: short stacking energy: -323.667 Base-Backbone interact. energy: -1.498 local terms energy: -309.211377 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -71.974 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -83.824 Dist. restrs. and SS energy: 6.595 (S_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: 1.050000 Total energy: -992.026900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.026900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.949835 (E_RNA) where: Base-Base interactions energy: -709.582 where: short stacking energy: -282.978 Base-Backbone interact. energy: -0.615 local terms energy: -284.752948 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: 2.923 (S_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: 44 Temperature: 1.100000 Total energy: -915.097028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.097028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.681597 (E_RNA) where: Base-Base interactions energy: -629.367 where: short stacking energy: -278.355 Base-Backbone interact. energy: 6.153 local terms energy: -292.467296 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -67.291 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -71.954 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -911.160616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.160616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.797279 (E_RNA) where: Base-Base interactions energy: -620.389 where: short stacking energy: -279.825 Base-Backbone interact. energy: -0.933 local terms energy: -290.475374 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -74.728 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: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -897.584422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.584422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.064599 (E_RNA) where: Base-Base interactions energy: -641.865 where: short stacking energy: -287.794 Base-Backbone interact. energy: 2.448 local terms energy: -258.648410 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -77.308 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: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -827.137676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.137676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.554244 (E_RNA) where: Base-Base interactions energy: -582.794 where: short stacking energy: -258.657 Base-Backbone interact. energy: -0.503 local terms energy: -247.256880 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -65.056 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -799.104200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.104200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.634179 (E_RNA) where: Base-Base interactions energy: -550.101 where: short stacking energy: -223.090 Base-Backbone interact. energy: 2.891 local terms energy: -252.424535 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -644.809852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.809852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.528201 (E_RNA) where: Base-Base interactions energy: -464.560 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.433 local terms energy: -197.535771 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 17.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1113.688528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.688528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.475295 (E_RNA) where: Base-Base interactions energy: -781.273 where: short stacking energy: -330.367 Base-Backbone interact. energy: 0.924 local terms energy: -334.126332 where: bonds (distance) C4'-P energy: -63.715 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -68.825 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -100.016 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1073.679308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.679308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.416063 (E_RNA) where: Base-Base interactions energy: -759.836 where: short stacking energy: -334.173 Base-Backbone interact. energy: -1.254 local terms energy: -319.326717 where: bonds (distance) C4'-P energy: -55.832 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -68.783 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -94.811 Dist. restrs. and SS energy: 6.737 (S_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: 45 Temperature: 1.000000 Total energy: -1096.208426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.208426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.541722 (E_RNA) where: Base-Base interactions energy: -773.727 where: short stacking energy: -336.160 Base-Backbone interact. energy: -1.202 local terms energy: -322.613262 where: bonds (distance) C4'-P energy: -61.372 bonds (distance) P-C4' energy: -64.501 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -90.741 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -990.301842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.301842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.807600 (E_RNA) where: Base-Base interactions energy: -701.943 where: short stacking energy: -295.707 Base-Backbone interact. energy: -1.356 local terms energy: -291.508471 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -69.006 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -76.828 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -934.983309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.983309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.992530 (E_RNA) where: Base-Base interactions energy: -643.334 where: short stacking energy: -279.445 Base-Backbone interact. energy: -2.072 local terms energy: -291.586218 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -63.677 flat angles P-C4'-P energy: -47.517 tors. eta vs tors. theta energy: -78.661 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -895.652568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.652568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.532120 (E_RNA) where: Base-Base interactions energy: -621.000 where: short stacking energy: -274.374 Base-Backbone interact. energy: -1.288 local terms energy: -278.244140 where: bonds (distance) C4'-P energy: -56.161 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -69.911 Dist. restrs. and SS energy: 4.880 (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: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -879.020519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.020519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.983219 (E_RNA) where: Base-Base interactions energy: -622.948 where: short stacking energy: -268.027 Base-Backbone interact. energy: 0.124 local terms energy: -257.158852 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -63.930 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -65.849 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: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -851.137315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.137315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.211305 (E_RNA) where: Base-Base interactions energy: -585.772 where: short stacking energy: -241.777 Base-Backbone interact. energy: -1.480 local terms energy: -264.958785 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -794.892487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.892487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.315074 (E_RNA) where: Base-Base interactions energy: -565.848 where: short stacking energy: -234.204 Base-Backbone interact. energy: -0.264 local terms energy: -232.203291 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -688.522768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.522768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.177506 (E_RNA) where: Base-Base interactions energy: -482.844 where: short stacking energy: -182.838 Base-Backbone interact. energy: 1.848 local terms energy: -224.180946 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 16.655 (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: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1135.047863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.047863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.697219 (E_RNA) where: Base-Base interactions energy: -801.016 where: short stacking energy: -355.304 Base-Backbone interact. energy: -0.805 local terms energy: -333.876962 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -67.127 flat angles C4'-P-C4' energy: -72.427 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -95.913 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: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1062.924112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.924112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.512180 (E_RNA) where: Base-Base interactions energy: -755.110 where: short stacking energy: -328.536 Base-Backbone interact. energy: 0.037 local terms energy: -314.438474 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -68.126 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -89.925 Dist. restrs. and SS energy: 6.588 (S_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: 46 Temperature: 1.000000 Total energy: -1079.905119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.905119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.354447 (E_RNA) where: Base-Base interactions energy: -759.827 where: short stacking energy: -336.766 Base-Backbone interact. energy: 1.866 local terms energy: -322.393152 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -63.437 flat angles C4'-P-C4' energy: -71.053 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -90.380 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -982.062107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.062107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.466696 (E_RNA) where: Base-Base interactions energy: -676.998 where: short stacking energy: -287.109 Base-Backbone interact. energy: -1.232 local terms energy: -306.236115 where: bonds (distance) C4'-P energy: -56.463 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -71.035 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -80.613 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -943.461498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.461498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.280687 (E_RNA) where: Base-Base interactions energy: -649.779 where: short stacking energy: -281.446 Base-Backbone interact. energy: -1.215 local terms energy: -293.286375 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -66.699 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -77.886 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: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -898.336434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.336434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.957548 (E_RNA) where: Base-Base interactions energy: -625.820 where: short stacking energy: -264.232 Base-Backbone interact. energy: 0.561 local terms energy: -273.698654 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -60.499 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -892.572044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.572044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.132596 (E_RNA) where: Base-Base interactions energy: -615.745 where: short stacking energy: -274.007 Base-Backbone interact. energy: -1.206 local terms energy: -276.181992 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -75.161 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: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -861.149444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.149444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.979625 (E_RNA) where: Base-Base interactions energy: -600.528 where: short stacking energy: -259.993 Base-Backbone interact. energy: -1.337 local terms energy: -260.114343 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -65.575 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -791.412824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.412824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.184457 (E_RNA) where: Base-Base interactions energy: -552.916 where: short stacking energy: -231.153 Base-Backbone interact. energy: 1.771 local terms energy: -244.039135 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -645.298669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.298669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.525835 (E_RNA) where: Base-Base interactions energy: -455.190 where: short stacking energy: -196.524 Base-Backbone interact. energy: -2.557 local terms energy: -201.779196 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 14.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1136.599941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.599941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.351899 (E_RNA) where: Base-Base interactions energy: -799.452 where: short stacking energy: -346.501 Base-Backbone interact. energy: -0.405 local terms energy: -337.495231 where: bonds (distance) C4'-P energy: -59.402 bonds (distance) P-C4' energy: -65.337 flat angles C4'-P-C4' energy: -72.365 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -96.005 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1081.546907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.546907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.534162 (E_RNA) where: Base-Base interactions energy: -754.516 where: short stacking energy: -324.003 Base-Backbone interact. energy: -1.200 local terms energy: -326.817525 where: bonds (distance) C4'-P energy: -59.753 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -70.174 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -91.644 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1042.214243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.214243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.849885 (E_RNA) where: Base-Base interactions energy: -730.922 where: short stacking energy: -317.756 Base-Backbone interact. energy: -0.718 local terms energy: -317.209317 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -66.676 flat angles C4'-P-C4' energy: -63.272 flat angles P-C4'-P energy: -46.086 tors. eta vs tors. theta energy: -90.566 Dist. restrs. and SS energy: 6.636 (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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -976.763333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.763333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.780273 (E_RNA) where: Base-Base interactions energy: -693.882 where: short stacking energy: -304.011 Base-Backbone interact. energy: -1.083 local terms energy: -283.815421 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -62.002 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -81.766 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -934.961948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.961948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.563892 (E_RNA) where: Base-Base interactions energy: -657.329 where: short stacking energy: -279.933 Base-Backbone interact. energy: 5.035 local terms energy: -283.269535 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -66.897 flat angles P-C4'-P energy: -48.311 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -931.375491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.924515 (E_RNA) where: Base-Base interactions energy: -640.308 where: short stacking energy: -271.258 Base-Backbone interact. energy: 1.215 local terms energy: -292.830932 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -59.325 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -44.974 tors. eta vs tors. theta energy: -73.906 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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -884.872355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.872355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.703956 (E_RNA) where: Base-Base interactions energy: -621.674 where: short stacking energy: -291.823 Base-Backbone interact. energy: 0.553 local terms energy: -264.582173 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -73.771 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -835.681126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.681126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.952719 (E_RNA) where: Base-Base interactions energy: -585.174 where: short stacking energy: -246.606 Base-Backbone interact. energy: 2.041 local terms energy: -252.819650 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -800.228956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.228956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.955332 (E_RNA) where: Base-Base interactions energy: -571.794 where: short stacking energy: -229.638 Base-Backbone interact. energy: 3.271 local terms energy: -240.432376 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -52.652 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -668.858434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.858434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.211688 (E_RNA) where: Base-Base interactions energy: -454.539 where: short stacking energy: -177.498 Base-Backbone interact. energy: 0.393 local terms energy: -226.066071 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 11.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1117.886737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.886737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.426763 (E_RNA) where: Base-Base interactions energy: -787.045 where: short stacking energy: -341.538 Base-Backbone interact. energy: -1.524 local terms energy: -329.857461 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -67.846 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -94.085 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1103.759141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.759141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.163432 (E_RNA) where: Base-Base interactions energy: -762.150 where: short stacking energy: -342.991 Base-Backbone interact. energy: -0.741 local terms energy: -341.272047 where: bonds (distance) C4'-P energy: -67.378 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -73.546 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -88.419 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: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1027.944815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.944815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.882312 (E_RNA) where: Base-Base interactions energy: -717.358 where: short stacking energy: -316.622 Base-Backbone interact. energy: -2.265 local terms energy: -316.258688 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -61.471 flat angles C4'-P-C4' energy: -71.254 flat angles P-C4'-P energy: -46.226 tors. eta vs tors. theta energy: -86.989 Dist. restrs. and SS energy: 7.937 (S_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: 48 Temperature: 1.050000 Total energy: -941.821065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.821065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.264780 (E_RNA) where: Base-Base interactions energy: -674.186 where: short stacking energy: -268.356 Base-Backbone interact. energy: -1.197 local terms energy: -269.881389 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -66.933 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -954.511992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.511992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.197733 (E_RNA) where: Base-Base interactions energy: -664.233 where: short stacking energy: -284.228 Base-Backbone interact. energy: -0.048 local terms energy: -290.916460 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -82.514 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: 48 Temperature: 1.150000 Total energy: -895.880878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.880878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.428994 (E_RNA) where: Base-Base interactions energy: -613.926 where: short stacking energy: -279.547 Base-Backbone interact. energy: 4.027 local terms energy: -287.530459 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -73.085 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -866.332242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.332242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.174298 (E_RNA) where: Base-Base interactions energy: -609.152 where: short stacking energy: -269.699 Base-Backbone interact. energy: -0.699 local terms energy: -257.322735 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -59.565 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -840.602793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.602793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.819720 (E_RNA) where: Base-Base interactions energy: -574.087 where: short stacking energy: -236.759 Base-Backbone interact. energy: -2.444 local terms energy: -264.288036 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -66.109 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -821.877275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.877275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.706794 (E_RNA) where: Base-Base interactions energy: -560.146 where: short stacking energy: -240.809 Base-Backbone interact. energy: 2.388 local terms energy: -274.949106 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -66.512 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: 10.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -667.411322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.411322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.256326 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -182.118 Base-Backbone interact. energy: -0.069 local terms energy: -230.747233 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 8.845 (S_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: 49 Temperature: 0.900000 Total energy: -1114.768291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.768291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.869065 (E_RNA) where: Base-Base interactions energy: -787.750 where: short stacking energy: -347.275 Base-Backbone interact. energy: -0.843 local terms energy: -326.276036 where: bonds (distance) C4'-P energy: -55.464 bonds (distance) P-C4' energy: -63.126 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -91.465 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1099.800771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.800771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.142692 (E_RNA) where: Base-Base interactions energy: -777.129 where: short stacking energy: -339.517 Base-Backbone interact. energy: -0.423 local terms energy: -322.590768 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -67.163 flat angles P-C4'-P energy: -48.957 tors. eta vs tors. theta energy: -88.278 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1043.000132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.000132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.467090 (E_RNA) where: Base-Base interactions energy: -736.104 where: short stacking energy: -309.406 Base-Backbone interact. energy: -0.936 local terms energy: -313.427065 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -72.017 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -85.417 Dist. restrs. and SS energy: 7.467 (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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -970.236578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.236578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.856299 (E_RNA) where: Base-Base interactions energy: -658.469 where: short stacking energy: -287.430 Base-Backbone interact. energy: -1.395 local terms energy: -310.991790 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -61.414 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -90.884 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: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -929.971720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.971720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.380413 (E_RNA) where: Base-Base interactions energy: -653.868 where: short stacking energy: -259.723 Base-Backbone interact. energy: -0.374 local terms energy: -277.137809 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -46.520 tors. eta vs tors. theta energy: -70.214 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -888.711638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.711638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.694939 (E_RNA) where: Base-Base interactions energy: -590.818 where: short stacking energy: -261.410 Base-Backbone interact. energy: -1.443 local terms energy: -297.433937 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -62.198 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -72.826 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -858.158400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.158400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.803170 (E_RNA) where: Base-Base interactions energy: -588.007 where: short stacking energy: -255.087 Base-Backbone interact. energy: -0.430 local terms energy: -273.366332 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -70.976 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -845.711773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.711773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.758352 (E_RNA) where: Base-Base interactions energy: -582.957 where: short stacking energy: -246.842 Base-Backbone interact. energy: -1.312 local terms energy: -267.488764 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -823.565049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.565049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.414984 (E_RNA) where: Base-Base interactions energy: -567.114 where: short stacking energy: -221.983 Base-Backbone interact. energy: -2.523 local terms energy: -254.777887 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -679.471971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.471971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.226868 (E_RNA) where: Base-Base interactions energy: -454.078 where: short stacking energy: -187.855 Base-Backbone interact. energy: -1.465 local terms energy: -236.684133 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -64.422 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 12.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1126.387400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.387400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.783655 (E_RNA) where: Base-Base interactions energy: -788.646 where: short stacking energy: -349.759 Base-Backbone interact. energy: -1.935 local terms energy: -336.201813 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -61.729 flat angles C4'-P-C4' energy: -68.785 flat angles P-C4'-P energy: -52.767 tors. eta vs tors. theta energy: -91.891 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1100.978995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.978995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.128746 (E_RNA) where: Base-Base interactions energy: -766.774 where: short stacking energy: -340.371 Base-Backbone interact. energy: -2.114 local terms energy: -333.240420 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -72.515 flat angles P-C4'-P energy: -47.076 tors. eta vs tors. theta energy: -98.218 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1047.150318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.150318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.510709 (E_RNA) where: Base-Base interactions energy: -706.945 where: short stacking energy: -312.781 Base-Backbone interact. energy: -1.143 local terms energy: -339.423169 where: bonds (distance) C4'-P energy: -62.670 bonds (distance) P-C4' energy: -66.808 flat angles C4'-P-C4' energy: -64.459 flat angles P-C4'-P energy: -56.784 tors. eta vs tors. theta energy: -88.703 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1008.186318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.186318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.781600 (E_RNA) where: Base-Base interactions energy: -703.970 where: short stacking energy: -310.013 Base-Backbone interact. energy: -1.625 local terms energy: -309.186826 where: bonds (distance) C4'-P energy: -64.643 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -88.344 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -963.783802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.783802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.977941 (E_RNA) where: Base-Base interactions energy: -672.414 where: short stacking energy: -288.067 Base-Backbone interact. energy: -2.671 local terms energy: -292.892616 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -62.294 flat angles C4'-P-C4' energy: -66.790 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -75.232 Dist. restrs. and SS energy: 4.194 (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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -913.732837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.732837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.085809 (E_RNA) where: Base-Base interactions energy: -609.674 where: short stacking energy: -256.745 Base-Backbone interact. energy: -1.795 local terms energy: -303.616797 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -59.004 flat angles C4'-P-C4' energy: -67.683 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -78.352 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -876.363270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.363270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.145067 (E_RNA) where: Base-Base interactions energy: -610.040 where: short stacking energy: -270.890 Base-Backbone interact. energy: -0.629 local terms energy: -269.475728 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -63.796 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -72.374 Dist. restrs. and SS energy: 3.782 (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: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -877.295790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.295790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.528327 (E_RNA) where: Base-Base interactions energy: -608.753 where: short stacking energy: -273.192 Base-Backbone interact. energy: -0.117 local terms energy: -273.658207 where: bonds (distance) C4'-P energy: -58.449 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -70.033 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -804.242135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.242135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.070153 (E_RNA) where: Base-Base interactions energy: -567.152 where: short stacking energy: -234.170 Base-Backbone interact. energy: -0.044 local terms energy: -237.874384 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -649.904579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.904579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.151347 (E_RNA) where: Base-Base interactions energy: -467.968 where: short stacking energy: -181.404 Base-Backbone interact. energy: -1.476 local terms energy: -198.707098 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 18.247 (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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1113.689637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.689637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.077403 (E_RNA) where: Base-Base interactions energy: -783.162 where: short stacking energy: -327.570 Base-Backbone interact. energy: 2.298 local terms energy: -333.213758 where: bonds (distance) C4'-P energy: -61.987 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -73.062 flat angles P-C4'-P energy: -50.448 tors. eta vs tors. theta energy: -89.810 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1109.051893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.051893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.412839 (E_RNA) where: Base-Base interactions energy: -778.578 where: short stacking energy: -333.320 Base-Backbone interact. energy: 1.676 local terms energy: -333.511112 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -72.577 flat angles P-C4'-P energy: -46.600 tors. eta vs tors. theta energy: -97.548 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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1026.920979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.920979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.313394 (E_RNA) where: Base-Base interactions energy: -716.310 where: short stacking energy: -309.259 Base-Backbone interact. energy: -1.851 local terms energy: -309.152319 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -68.343 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -86.285 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: 51 Temperature: 1.050000 Total energy: -1037.524959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.524959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.080708 (E_RNA) where: Base-Base interactions energy: -735.752 where: short stacking energy: -320.751 Base-Backbone interact. energy: -1.724 local terms energy: -306.604003 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -95.540 Dist. restrs. and SS energy: 6.556 (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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -959.064615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.064615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.406589 (E_RNA) where: Base-Base interactions energy: -660.242 where: short stacking energy: -276.878 Base-Backbone interact. energy: -0.118 local terms energy: -300.046753 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -72.183 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -75.008 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -910.869458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.869458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.481541 (E_RNA) where: Base-Base interactions energy: -631.009 where: short stacking energy: -266.268 Base-Backbone interact. energy: -1.828 local terms energy: -278.644568 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -63.474 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: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -861.561931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.561931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.777728 (E_RNA) where: Base-Base interactions energy: -577.377 where: short stacking energy: -244.342 Base-Backbone interact. energy: -1.105 local terms energy: -287.295733 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -69.876 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -866.889375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.889375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.768047 (E_RNA) where: Base-Base interactions energy: -590.926 where: short stacking energy: -269.066 Base-Backbone interact. energy: 1.252 local terms energy: -278.094682 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -49.126 tors. eta vs tors. theta energy: -75.766 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: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -832.428131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.428131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.519276 (E_RNA) where: Base-Base interactions energy: -602.434 where: short stacking energy: -263.037 Base-Backbone interact. energy: 3.656 local terms energy: -236.741195 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -62.644 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -651.281957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.281957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.696652 (E_RNA) where: Base-Base interactions energy: -446.386 where: short stacking energy: -169.763 Base-Backbone interact. energy: -1.798 local terms energy: -214.512453 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 11.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1098.340682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.340682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.988919 (E_RNA) where: Base-Base interactions energy: -776.762 where: short stacking energy: -329.218 Base-Backbone interact. energy: 0.951 local terms energy: -323.178455 where: bonds (distance) C4'-P energy: -64.906 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -91.588 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1114.373496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.373496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.730014 (E_RNA) where: Base-Base interactions energy: -791.913 where: short stacking energy: -336.876 Base-Backbone interact. energy: -0.928 local terms energy: -321.889088 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -70.592 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -84.400 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1007.586480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.586480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.412070 (E_RNA) where: Base-Base interactions energy: -705.662 where: short stacking energy: -304.393 Base-Backbone interact. energy: -0.129 local terms energy: -308.620975 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -64.387 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -85.017 Dist. restrs. and SS energy: 6.826 (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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -981.643649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.643649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.443562 (E_RNA) where: Base-Base interactions energy: -671.829 where: short stacking energy: -283.378 Base-Backbone interact. energy: -0.790 local terms energy: -309.825238 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -68.914 flat angles P-C4'-P energy: -47.091 tors. eta vs tors. theta energy: -81.909 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -951.039866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.039866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.912803 (E_RNA) where: Base-Base interactions energy: -645.278 where: short stacking energy: -287.114 Base-Backbone interact. energy: 0.784 local terms energy: -309.418894 where: bonds (distance) C4'-P energy: -61.371 bonds (distance) P-C4' energy: -58.710 flat angles C4'-P-C4' energy: -67.026 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -78.082 Dist. restrs. and SS energy: 2.873 (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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -925.486587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.486587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.662997 (E_RNA) where: Base-Base interactions energy: -638.709 where: short stacking energy: -302.484 Base-Backbone interact. energy: -0.741 local terms energy: -288.213004 where: bonds (distance) C4'-P energy: -57.074 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -58.373 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -87.066 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -871.431271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.431271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.292753 (E_RNA) where: Base-Base interactions energy: -601.884 where: short stacking energy: -277.189 Base-Backbone interact. energy: -1.256 local terms energy: -269.152216 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -63.116 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -77.644 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: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -840.013708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.013708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.010428 (E_RNA) where: Base-Base interactions energy: -585.421 where: short stacking energy: -239.336 Base-Backbone interact. energy: -2.659 local terms energy: -254.930770 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -780.309829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.309829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.046014 (E_RNA) where: Base-Base interactions energy: -542.088 where: short stacking energy: -230.248 Base-Backbone interact. energy: -0.904 local terms energy: -239.053930 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -55.929 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -665.771999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.771999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.749839 (E_RNA) where: Base-Base interactions energy: -464.017 where: short stacking energy: -187.432 Base-Backbone interact. energy: -1.258 local terms energy: -212.474459 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -39.706 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 11.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1122.979302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.979302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.588492 (E_RNA) where: Base-Base interactions energy: -788.370 where: short stacking energy: -339.967 Base-Backbone interact. energy: -0.995 local terms energy: -334.223398 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -66.932 flat angles C4'-P-C4' energy: -68.497 flat angles P-C4'-P energy: -51.189 tors. eta vs tors. theta energy: -93.948 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1107.196980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.196980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.973264 (E_RNA) where: Base-Base interactions energy: -772.914 where: short stacking energy: -323.650 Base-Backbone interact. energy: -2.243 local terms energy: -332.816691 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -70.328 flat angles P-C4'-P energy: -57.940 tors. eta vs tors. theta energy: -96.706 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: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1018.564499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.564499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.379387 (E_RNA) where: Base-Base interactions energy: -707.872 where: short stacking energy: -298.953 Base-Backbone interact. energy: -1.637 local terms energy: -314.870224 where: bonds (distance) C4'-P energy: -61.727 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -88.866 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -996.872231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.872231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.836175 (E_RNA) where: Base-Base interactions energy: -703.036 where: short stacking energy: -299.183 Base-Backbone interact. energy: -2.011 local terms energy: -292.789426 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -83.718 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -970.261287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.261287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.974212 (E_RNA) where: Base-Base interactions energy: -656.410 where: short stacking energy: -303.292 Base-Backbone interact. energy: 2.974 local terms energy: -317.538479 where: bonds (distance) C4'-P energy: -58.569 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -68.742 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -93.118 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: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -913.807075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.807075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.486762 (E_RNA) where: Base-Base interactions energy: -647.977 where: short stacking energy: -277.057 Base-Backbone interact. energy: -2.102 local terms energy: -269.407749 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: 5.680 (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: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -880.340692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.340692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.396175 (E_RNA) where: Base-Base interactions energy: -615.399 where: short stacking energy: -264.362 Base-Backbone interact. energy: -0.950 local terms energy: -266.047096 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -68.446 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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -796.650182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.650182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.194066 (E_RNA) where: Base-Base interactions energy: -556.004 where: short stacking energy: -226.632 Base-Backbone interact. energy: -1.387 local terms energy: -239.802308 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -835.797623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.797623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.333287 (E_RNA) where: Base-Base interactions energy: -580.025 where: short stacking energy: -230.555 Base-Backbone interact. energy: -1.858 local terms energy: -254.449844 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -59.070 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -651.837507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.837507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.050890 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -174.248 Base-Backbone interact. energy: -5.164 local terms energy: -236.199971 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 22.213 (S_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: 54 Temperature: 0.900000 Total energy: -1127.392456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.392456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.974257 (E_RNA) where: Base-Base interactions energy: -777.944 where: short stacking energy: -345.377 Base-Backbone interact. energy: -2.461 local terms energy: -347.569830 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -67.953 flat angles C4'-P-C4' energy: -77.466 flat angles P-C4'-P energy: -50.644 tors. eta vs tors. theta energy: -92.380 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: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1096.698670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.698670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.293774 (E_RNA) where: Base-Base interactions energy: -768.044 where: short stacking energy: -328.893 Base-Backbone interact. energy: 4.691 local terms energy: -333.941365 where: bonds (distance) C4'-P energy: -61.389 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -70.973 flat angles P-C4'-P energy: -50.477 tors. eta vs tors. theta energy: -89.822 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: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1028.855691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.855691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.132272 (E_RNA) where: Base-Base interactions energy: -706.567 where: short stacking energy: -314.416 Base-Backbone interact. energy: -1.461 local terms energy: -322.104543 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -67.476 flat angles C4'-P-C4' energy: -69.943 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -86.073 Dist. restrs. and SS energy: 1.277 (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: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1036.572447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.572447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.372151 (E_RNA) where: Base-Base interactions energy: -733.345 where: short stacking energy: -325.729 Base-Backbone interact. energy: 1.858 local terms energy: -311.885392 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -45.596 tors. eta vs tors. theta energy: -93.564 Dist. restrs. and SS energy: 6.800 (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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -943.245129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.245129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.081950 (E_RNA) where: Base-Base interactions energy: -654.614 where: short stacking energy: -285.595 Base-Backbone interact. energy: 3.663 local terms energy: -293.131397 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -68.138 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -951.626754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.626754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.461312 (E_RNA) where: Base-Base interactions energy: -654.363 where: short stacking energy: -276.421 Base-Backbone interact. energy: -2.043 local terms energy: -299.055671 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -70.663 flat angles P-C4'-P energy: -46.871 tors. eta vs tors. theta energy: -77.776 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -880.134947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.134947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.000296 (E_RNA) where: Base-Base interactions energy: -594.461 where: short stacking energy: -258.678 Base-Backbone interact. energy: -0.889 local terms energy: -285.649719 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -65.570 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -48.845 tors. eta vs tors. theta energy: -69.162 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -821.618502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.618502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.534224 (E_RNA) where: Base-Base interactions energy: -565.094 where: short stacking energy: -244.825 Base-Backbone interact. energy: -0.255 local terms energy: -257.186048 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -56.645 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: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -812.427020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.427020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.623847 (E_RNA) where: Base-Base interactions energy: -575.417 where: short stacking energy: -226.921 Base-Backbone interact. energy: -1.257 local terms energy: -235.949742 where: bonds (distance) C4'-P energy: -56.437 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -678.347912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.347912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.297018 (E_RNA) where: Base-Base interactions energy: -451.183 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.601 local terms energy: -233.512197 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1134.862097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.862097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.137344 (E_RNA) where: Base-Base interactions energy: -791.834 where: short stacking energy: -338.898 Base-Backbone interact. energy: -1.847 local terms energy: -341.456397 where: bonds (distance) C4'-P energy: -65.129 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -70.636 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -97.364 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1090.646242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.646242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.146965 (E_RNA) where: Base-Base interactions energy: -753.177 where: short stacking energy: -338.631 Base-Backbone interact. energy: -0.894 local terms energy: -337.076054 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -70.488 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -51.217 tors. eta vs tors. theta energy: -95.658 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: 55 Temperature: 1.000000 Total energy: -1016.751680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.751680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.386787 (E_RNA) where: Base-Base interactions energy: -712.231 where: short stacking energy: -317.440 Base-Backbone interact. energy: -0.654 local terms energy: -304.502550 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -64.945 flat angles C4'-P-C4' energy: -62.999 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -93.487 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -973.957065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.957065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.627943 (E_RNA) where: Base-Base interactions energy: -661.330 where: short stacking energy: -288.903 Base-Backbone interact. energy: -2.442 local terms energy: -310.855531 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -61.130 flat angles C4'-P-C4' energy: -65.986 flat angles P-C4'-P energy: -49.334 tors. eta vs tors. theta energy: -77.424 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: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1000.041996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.041996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.675195 (E_RNA) where: Base-Base interactions energy: -695.494 where: short stacking energy: -294.426 Base-Backbone interact. energy: -0.117 local terms energy: -310.064011 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -65.949 flat angles P-C4'-P energy: -46.708 tors. eta vs tors. theta energy: -85.582 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -932.785995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.785995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.203841 (E_RNA) where: Base-Base interactions energy: -659.505 where: short stacking energy: -286.505 Base-Backbone interact. energy: -0.121 local terms energy: -273.578154 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -78.396 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: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -867.477157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.477157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.437606 (E_RNA) where: Base-Base interactions energy: -590.957 where: short stacking energy: -260.936 Base-Backbone interact. energy: 1.576 local terms energy: -279.056656 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -866.793781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.793781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.571141 (E_RNA) where: Base-Base interactions energy: -593.652 where: short stacking energy: -260.664 Base-Backbone interact. energy: -0.402 local terms energy: -274.517479 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -71.312 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -799.156239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.156239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.748748 (E_RNA) where: Base-Base interactions energy: -547.768 where: short stacking energy: -226.094 Base-Backbone interact. energy: -1.952 local terms energy: -251.028813 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -55.571 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -658.998802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.998802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.092383 (E_RNA) where: Base-Base interactions energy: -434.143 where: short stacking energy: -203.377 Base-Backbone interact. energy: 2.401 local terms energy: -239.350476 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -62.155 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 12.094 (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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1133.138235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.138235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.494373 (E_RNA) where: Base-Base interactions energy: -795.309 where: short stacking energy: -335.843 Base-Backbone interact. energy: -2.171 local terms energy: -336.014037 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -64.177 flat angles C4'-P-C4' energy: -69.040 flat angles P-C4'-P energy: -49.835 tors. eta vs tors. theta energy: -88.069 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1103.229083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.229083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.852190 (E_RNA) where: Base-Base interactions energy: -764.884 where: short stacking energy: -339.159 Base-Backbone interact. energy: -1.750 local terms energy: -337.217551 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -61.936 flat angles C4'-P-C4' energy: -69.827 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -95.399 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: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1027.370452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.370452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.541388 (E_RNA) where: Base-Base interactions energy: -708.760 where: short stacking energy: -309.450 Base-Backbone interact. energy: -0.164 local terms energy: -320.616898 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -72.829 flat angles P-C4'-P energy: -47.614 tors. eta vs tors. theta energy: -81.791 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -969.434358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.434358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.117785 (E_RNA) where: Base-Base interactions energy: -666.718 where: short stacking energy: -310.724 Base-Backbone interact. energy: 4.958 local terms energy: -308.358371 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -71.141 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -87.195 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -950.624696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.624696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.253628 (E_RNA) where: Base-Base interactions energy: -657.123 where: short stacking energy: -283.611 Base-Backbone interact. energy: 3.573 local terms energy: -297.704176 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -54.476 tors. eta vs tors. theta energy: -84.284 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: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -969.365760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.365760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.350428 (E_RNA) where: Base-Base interactions energy: -686.769 where: short stacking energy: -299.492 Base-Backbone interact. energy: -1.028 local terms energy: -288.553058 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -66.911 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -78.120 Dist. restrs. and SS energy: 6.985 (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: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -860.944270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.944270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.941108 (E_RNA) where: Base-Base interactions energy: -602.332 where: short stacking energy: -269.391 Base-Backbone interact. energy: -0.840 local terms energy: -258.768908 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -69.673 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -867.205707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.205707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.856745 (E_RNA) where: Base-Base interactions energy: -611.288 where: short stacking energy: -264.814 Base-Backbone interact. energy: 3.785 local terms energy: -260.352939 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -70.151 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -815.453376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.453376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.606931 (E_RNA) where: Base-Base interactions energy: -578.433 where: short stacking energy: -237.980 Base-Backbone interact. energy: 0.230 local terms energy: -238.403946 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -660.522199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.522199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.943652 (E_RNA) where: Base-Base interactions energy: -461.357 where: short stacking energy: -193.805 Base-Backbone interact. energy: -0.175 local terms energy: -212.412229 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 13.421 (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: 57 Temperature: 0.900000 Total energy: -1135.314969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.314969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.946810 (E_RNA) where: Base-Base interactions energy: -788.182 where: short stacking energy: -336.296 Base-Backbone interact. energy: -2.331 local terms energy: -345.433554 where: bonds (distance) C4'-P energy: -57.809 bonds (distance) P-C4' energy: -73.566 flat angles C4'-P-C4' energy: -71.055 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -93.510 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: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1082.919819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.919819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.294998 (E_RNA) where: Base-Base interactions energy: -756.056 where: short stacking energy: -350.109 Base-Backbone interact. energy: 2.260 local terms energy: -330.498988 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -65.483 flat angles C4'-P-C4' energy: -71.869 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -98.249 Dist. restrs. and SS energy: 1.375 (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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1003.148195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.148195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.083596 (E_RNA) where: Base-Base interactions energy: -693.557 where: short stacking energy: -317.119 Base-Backbone interact. energy: 0.199 local terms energy: -311.725102 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -66.681 flat angles P-C4'-P energy: -53.358 tors. eta vs tors. theta energy: -86.326 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -973.791410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.791410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.334182 (E_RNA) where: Base-Base interactions energy: -669.619 where: short stacking energy: -290.141 Base-Backbone interact. energy: -0.335 local terms energy: -304.380435 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -65.894 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -78.348 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -937.868269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.868269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.028326 (E_RNA) where: Base-Base interactions energy: -641.040 where: short stacking energy: -301.360 Base-Backbone interact. energy: -0.543 local terms energy: -297.445483 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -45.260 tors. eta vs tors. theta energy: -85.528 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -965.481557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.481557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.696716 (E_RNA) where: Base-Base interactions energy: -676.664 where: short stacking energy: -300.876 Base-Backbone interact. energy: -1.793 local terms energy: -294.240033 where: bonds (distance) C4'-P energy: -64.621 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -84.739 Dist. restrs. and SS energy: 7.215 (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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -881.096092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.096092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.251408 (E_RNA) where: Base-Base interactions energy: -597.375 where: short stacking energy: -265.144 Base-Backbone interact. energy: -0.208 local terms energy: -283.667826 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -52.114 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -858.662972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.662972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.785600 (E_RNA) where: Base-Base interactions energy: -590.472 where: short stacking energy: -239.227 Base-Backbone interact. energy: -1.692 local terms energy: -273.621402 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -70.640 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -798.365843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.365843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.883503 (E_RNA) where: Base-Base interactions energy: -538.691 where: short stacking energy: -227.468 Base-Backbone interact. energy: -1.322 local terms energy: -259.870862 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -56.392 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -702.173008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.173008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.677655 (E_RNA) where: Base-Base interactions energy: -494.656 where: short stacking energy: -182.631 Base-Backbone interact. energy: -1.668 local terms energy: -217.353689 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 11.505 (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: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1121.798872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.798872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.454210 (E_RNA) where: Base-Base interactions energy: -781.446 where: short stacking energy: -352.221 Base-Backbone interact. energy: -1.481 local terms energy: -339.527940 where: bonds (distance) C4'-P energy: -61.593 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -55.385 tors. eta vs tors. theta energy: -97.279 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1107.202633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.202633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.638354 (E_RNA) where: Base-Base interactions energy: -795.720 where: short stacking energy: -332.796 Base-Backbone interact. energy: -1.483 local terms energy: -310.435449 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -74.191 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -93.221 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1022.173359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.173359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.519832 (E_RNA) where: Base-Base interactions energy: -715.837 where: short stacking energy: -311.869 Base-Backbone interact. energy: -1.170 local terms energy: -306.513124 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -83.475 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -963.060056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.060056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.486057 (E_RNA) where: Base-Base interactions energy: -662.234 where: short stacking energy: -306.719 Base-Backbone interact. energy: 0.474 local terms energy: -301.726731 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -63.587 flat angles C4'-P-C4' energy: -67.571 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -80.415 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: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -979.730568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.730568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.365976 (E_RNA) where: Base-Base interactions energy: -697.425 where: short stacking energy: -305.509 Base-Backbone interact. energy: 1.393 local terms energy: -290.333786 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -71.252 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -78.792 Dist. restrs. and SS energy: 6.635 (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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -894.629334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.629334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.442046 (E_RNA) where: Base-Base interactions energy: -608.614 where: short stacking energy: -270.312 Base-Backbone interact. energy: -0.691 local terms energy: -286.136413 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -62.194 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -77.957 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: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -863.622401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.622401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.049582 (E_RNA) where: Base-Base interactions energy: -602.079 where: short stacking energy: -257.290 Base-Backbone interact. energy: -1.323 local terms energy: -262.647443 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -69.747 Dist. restrs. and SS energy: 2.427 (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: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -849.492934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.492934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.555744 (E_RNA) where: Base-Base interactions energy: -585.669 where: short stacking energy: -259.720 Base-Backbone interact. energy: 1.125 local terms energy: -266.011982 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -72.364 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -805.540477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.540477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.164141 (E_RNA) where: Base-Base interactions energy: -569.449 where: short stacking energy: -246.595 Base-Backbone interact. energy: 4.286 local terms energy: -244.001797 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -682.530731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.530731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.555872 (E_RNA) where: Base-Base interactions energy: -469.694 where: short stacking energy: -191.189 Base-Backbone interact. energy: 3.909 local terms energy: -236.771172 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: 20.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1098.962777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.962777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.536124 (E_RNA) where: Base-Base interactions energy: -783.600 where: short stacking energy: -339.708 Base-Backbone interact. energy: -0.495 local terms energy: -315.441726 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -61.922 flat angles C4'-P-C4' energy: -71.308 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -92.660 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: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1065.146785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.146785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.182547 (E_RNA) where: Base-Base interactions energy: -735.049 where: short stacking energy: -337.306 Base-Backbone interact. energy: -2.348 local terms energy: -328.785153 where: bonds (distance) C4'-P energy: -66.987 bonds (distance) P-C4' energy: -61.997 flat angles C4'-P-C4' energy: -63.353 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -92.526 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1100.411609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.411609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.798458 (E_RNA) where: Base-Base interactions energy: -764.726 where: short stacking energy: -323.556 Base-Backbone interact. energy: -1.603 local terms energy: -334.469917 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -65.196 flat angles P-C4'-P energy: -53.231 tors. eta vs tors. theta energy: -91.314 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: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -974.005950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.005950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.430472 (E_RNA) where: Base-Base interactions energy: -681.848 where: short stacking energy: -292.688 Base-Backbone interact. energy: -2.045 local terms energy: -291.537159 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: 1.425 (S_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: 59 Temperature: 1.100000 Total energy: -975.196316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.196316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.186431 (E_RNA) where: Base-Base interactions energy: -696.233 where: short stacking energy: -297.216 Base-Backbone interact. energy: -1.045 local terms energy: -283.908433 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -76.299 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -909.209420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.209420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.872990 (E_RNA) where: Base-Base interactions energy: -633.283 where: short stacking energy: -285.864 Base-Backbone interact. energy: -0.091 local terms energy: -280.498672 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -65.875 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -77.418 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -871.163009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.163009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.723941 (E_RNA) where: Base-Base interactions energy: -595.494 where: short stacking energy: -276.562 Base-Backbone interact. energy: 1.914 local terms energy: -278.144054 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -72.690 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: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -856.610346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.610346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.097107 (E_RNA) where: Base-Base interactions energy: -599.545 where: short stacking energy: -265.400 Base-Backbone interact. energy: -1.036 local terms energy: -258.516413 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -60.910 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -74.192 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: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -811.724602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.724602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.521174 (E_RNA) where: Base-Base interactions energy: -549.382 where: short stacking energy: -228.324 Base-Backbone interact. energy: 0.655 local terms energy: -263.794728 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -68.096 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -699.067530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.067530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.170250 (E_RNA) where: Base-Base interactions energy: -491.204 where: short stacking energy: -211.632 Base-Backbone interact. energy: 0.002 local terms energy: -221.968548 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 14.103 (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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1104.845087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.845087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.269525 (E_RNA) where: Base-Base interactions energy: -775.117 where: short stacking energy: -352.041 Base-Backbone interact. energy: 0.490 local terms energy: -331.642774 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -66.286 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -51.367 tors. eta vs tors. theta energy: -97.110 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: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1075.024902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.024902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.196661 (E_RNA) where: Base-Base interactions energy: -741.641 where: short stacking energy: -346.782 Base-Backbone interact. energy: -0.733 local terms energy: -333.823136 where: bonds (distance) C4'-P energy: -71.511 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -72.939 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -91.979 Dist. restrs. and SS energy: 1.172 (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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1056.031051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.031051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.790778 (E_RNA) where: Base-Base interactions energy: -755.608 where: short stacking energy: -314.783 Base-Backbone interact. energy: 3.806 local terms energy: -304.988288 where: bonds (distance) C4'-P energy: -61.989 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -84.722 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: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -968.803327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.803327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.997220 (E_RNA) where: Base-Base interactions energy: -665.710 where: short stacking energy: -300.498 Base-Backbone interact. energy: -1.197 local terms energy: -302.090537 where: bonds (distance) C4'-P energy: -61.007 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -48.707 tors. eta vs tors. theta energy: -76.726 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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -961.724659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.724659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.372896 (E_RNA) where: Base-Base interactions energy: -658.571 where: short stacking energy: -280.690 Base-Backbone interact. energy: 0.202 local terms energy: -310.004108 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -61.218 flat angles C4'-P-C4' energy: -65.543 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -84.921 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -930.594382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.594382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.204315 (E_RNA) where: Base-Base interactions energy: -654.488 where: short stacking energy: -288.614 Base-Backbone interact. energy: 4.323 local terms energy: -286.039394 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -83.158 Dist. restrs. and SS energy: 5.610 (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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -854.683785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.683785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.530155 (E_RNA) where: Base-Base interactions energy: -583.718 where: short stacking energy: -252.356 Base-Backbone interact. energy: -1.828 local terms energy: -269.983962 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -69.414 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: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -812.088092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.088092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.785745 (E_RNA) where: Base-Base interactions energy: -552.873 where: short stacking energy: -247.254 Base-Backbone interact. energy: 3.143 local terms energy: -267.055353 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -58.810 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: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -811.008973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.008973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.720965 (E_RNA) where: Base-Base interactions energy: -575.130 where: short stacking energy: -237.939 Base-Backbone interact. energy: 2.506 local terms energy: -240.096829 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -63.577 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -635.317047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.317047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.705728 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -172.290 Base-Backbone interact. energy: 2.122 local terms energy: -211.547904 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 14.389 (S_DIST_RNA) chem. 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: -1115.056349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.056349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.186016 (E_RNA) where: Base-Base interactions energy: -793.178 where: short stacking energy: -342.774 Base-Backbone interact. energy: -2.449 local terms energy: -319.559013 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -96.433 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1068.144262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.144262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.580883 (E_RNA) where: Base-Base interactions energy: -746.726 where: short stacking energy: -308.604 Base-Backbone interact. energy: -1.851 local terms energy: -320.004135 where: bonds (distance) C4'-P energy: -63.228 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -71.481 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1052.663731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.663731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.753462 (E_RNA) where: Base-Base interactions energy: -727.875 where: short stacking energy: -333.953 Base-Backbone interact. energy: -0.197 local terms energy: -325.681857 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -63.770 flat angles C4'-P-C4' energy: -68.119 flat angles P-C4'-P energy: -51.067 tors. eta vs tors. theta energy: -87.750 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -976.127125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.127125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.255476 (E_RNA) where: Base-Base interactions energy: -693.981 where: short stacking energy: -293.437 Base-Backbone interact. energy: -0.715 local terms energy: -287.559662 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -65.123 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -73.803 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -958.156067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.156067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.950199 (E_RNA) where: Base-Base interactions energy: -659.773 where: short stacking energy: -282.299 Base-Backbone interact. energy: -0.958 local terms energy: -298.219781 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -70.867 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -75.628 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: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -915.885432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.885432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.570947 (E_RNA) where: Base-Base interactions energy: -642.322 where: short stacking energy: -276.240 Base-Backbone interact. energy: -1.582 local terms energy: -274.666816 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -63.819 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -858.121564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.121564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.792594 (E_RNA) where: Base-Base interactions energy: -596.977 where: short stacking energy: -263.299 Base-Backbone interact. energy: 1.392 local terms energy: -263.207137 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -63.880 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: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -853.413691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.413691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.052533 (E_RNA) where: Base-Base interactions energy: -599.912 where: short stacking energy: -262.356 Base-Backbone interact. energy: 1.203 local terms energy: -256.344096 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -62.002 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -834.956970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.956970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.014397 (E_RNA) where: Base-Base interactions energy: -570.791 where: short stacking energy: -247.331 Base-Backbone interact. energy: -0.893 local terms energy: -264.330566 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -67.797 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -58.485 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: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -683.039469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.039469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.160920 (E_RNA) where: Base-Base interactions energy: -484.587 where: short stacking energy: -216.802 Base-Backbone interact. energy: 2.314 local terms energy: -217.887969 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 17.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1125.821715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.821715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.235302 (E_RNA) where: Base-Base interactions energy: -794.107 where: short stacking energy: -346.356 Base-Backbone interact. energy: -3.223 local terms energy: -328.904938 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -69.659 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -91.408 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: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1066.631486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.631486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.345101 (E_RNA) where: Base-Base interactions energy: -745.054 where: short stacking energy: -316.036 Base-Backbone interact. energy: -1.587 local terms energy: -320.703606 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -73.066 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -87.519 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: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1034.975201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.975201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.662114 (E_RNA) where: Base-Base interactions energy: -736.865 where: short stacking energy: -314.380 Base-Backbone interact. energy: -0.908 local terms energy: -297.889191 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -49.599 tors. eta vs tors. theta energy: -82.159 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -987.522796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.522796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.628568 (E_RNA) where: Base-Base interactions energy: -712.400 where: short stacking energy: -307.014 Base-Backbone interact. energy: 1.633 local terms energy: -283.861204 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -65.813 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: 7.106 (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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -961.998464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.998464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.038357 (E_RNA) where: Base-Base interactions energy: -658.551 where: short stacking energy: -293.422 Base-Backbone interact. energy: -0.999 local terms energy: -303.488653 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -66.822 flat angles C4'-P-C4' energy: -66.238 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -78.555 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -941.854827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.854827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.513661 (E_RNA) where: Base-Base interactions energy: -636.809 where: short stacking energy: -292.581 Base-Backbone interact. energy: 1.504 local terms energy: -310.209124 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -69.096 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -85.661 Dist. restrs. and SS energy: 3.659 (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: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -904.922623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.922623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.397641 (E_RNA) where: Base-Base interactions energy: -634.040 where: short stacking energy: -279.689 Base-Backbone interact. energy: -1.565 local terms energy: -269.793403 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -62.141 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -73.765 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: 62 Temperature: 1.250000 Total energy: -856.403879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.403879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.364336 (E_RNA) where: Base-Base interactions energy: -580.690 where: short stacking energy: -249.643 Base-Backbone interact. energy: -2.138 local terms energy: -274.536258 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -67.476 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -67.851 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -788.404800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.404800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.244295 (E_RNA) where: Base-Base interactions energy: -524.919 where: short stacking energy: -221.406 Base-Backbone interact. energy: -2.834 local terms energy: -263.491307 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -662.670982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.670982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.103272 (E_RNA) where: Base-Base interactions energy: -464.461 where: short stacking energy: -186.639 Base-Backbone interact. energy: -1.560 local terms energy: -215.081752 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 18.432 (S_DIST_RNA) chem. 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: -1119.161918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.161918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.353628 (E_RNA) where: Base-Base interactions energy: -786.597 where: short stacking energy: -346.542 Base-Backbone interact. energy: -0.351 local terms energy: -332.406516 where: bonds (distance) C4'-P energy: -67.462 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -75.504 flat angles P-C4'-P energy: -53.521 tors. eta vs tors. theta energy: -85.067 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1061.315128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.315128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.135986 (E_RNA) where: Base-Base interactions energy: -745.153 where: short stacking energy: -314.672 Base-Backbone interact. energy: -1.077 local terms energy: -317.905713 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -84.558 Dist. restrs. and SS energy: 2.821 (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: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1057.805810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.805810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.036996 (E_RNA) where: Base-Base interactions energy: -763.338 where: short stacking energy: -321.245 Base-Backbone interact. energy: 0.104 local terms energy: -294.803608 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -67.737 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -85.822 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: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -994.221217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.221217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.161534 (E_RNA) where: Base-Base interactions energy: -673.148 where: short stacking energy: -310.898 Base-Backbone interact. energy: 0.131 local terms energy: -323.144846 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -63.758 flat angles C4'-P-C4' energy: -66.849 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -91.405 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -983.186756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.186756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.378563 (E_RNA) where: Base-Base interactions energy: -681.335 where: short stacking energy: -285.506 Base-Backbone interact. energy: -1.149 local terms energy: -307.894895 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -72.502 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -81.885 Dist. restrs. and SS energy: 7.192 (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: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -897.140410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.140410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.975614 (E_RNA) where: Base-Base interactions energy: -616.545 where: short stacking energy: -254.742 Base-Backbone interact. energy: -0.941 local terms energy: -281.489479 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -64.037 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -894.487920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.487920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.673262 (E_RNA) where: Base-Base interactions energy: -616.463 where: short stacking energy: -262.469 Base-Backbone interact. energy: -0.109 local terms energy: -279.101349 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -77.894 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -826.489726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.489726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.169203 (E_RNA) where: Base-Base interactions energy: -592.433 where: short stacking energy: -255.562 Base-Backbone interact. energy: 2.154 local terms energy: -236.889967 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -62.656 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: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -798.261219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.261219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.629076 (E_RNA) where: Base-Base interactions energy: -547.138 where: short stacking energy: -226.874 Base-Backbone interact. energy: -1.485 local terms energy: -251.006387 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -659.169313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.169313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.936068 (E_RNA) where: Base-Base interactions energy: -453.541 where: short stacking energy: -176.960 Base-Backbone interact. energy: -0.591 local terms energy: -217.804926 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 12.767 (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: 64 Temperature: 0.900000 Total energy: -1105.447795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.447795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.231919 (E_RNA) where: Base-Base interactions energy: -775.908 where: short stacking energy: -339.717 Base-Backbone interact. energy: 4.967 local terms energy: -335.291443 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -73.140 flat angles P-C4'-P energy: -53.463 tors. eta vs tors. theta energy: -90.496 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: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1045.085431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.085431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.209793 (E_RNA) where: Base-Base interactions energy: -725.115 where: short stacking energy: -302.586 Base-Backbone interact. energy: -0.616 local terms energy: -322.479367 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -63.633 flat angles P-C4'-P energy: -52.048 tors. eta vs tors. theta energy: -90.464 Dist. restrs. and SS energy: 3.124 (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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1071.797275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.797275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.002161 (E_RNA) where: Base-Base interactions energy: -756.898 where: short stacking energy: -325.505 Base-Backbone interact. energy: 0.718 local terms energy: -315.821489 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -58.608 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -52.001 tors. eta vs tors. theta energy: -88.663 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -990.566364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.566364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.817033 (E_RNA) where: Base-Base interactions energy: -694.486 where: short stacking energy: -314.053 Base-Backbone interact. energy: -3.256 local terms energy: -293.075448 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -70.639 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -87.901 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -978.379321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.379321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.408388 (E_RNA) where: Base-Base interactions energy: -685.406 where: short stacking energy: -303.394 Base-Backbone interact. energy: 0.609 local terms energy: -299.611697 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -85.078 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -942.767038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.767038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.149894 (E_RNA) where: Base-Base interactions energy: -658.001 where: short stacking energy: -295.691 Base-Backbone interact. energy: -0.768 local terms energy: -284.380633 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -76.440 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -898.262749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.262749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.340492 (E_RNA) where: Base-Base interactions energy: -619.624 where: short stacking energy: -287.310 Base-Backbone interact. energy: 5.178 local terms energy: -284.894262 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -85.885 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -855.803305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.803305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.102877 (E_RNA) where: Base-Base interactions energy: -580.849 where: short stacking energy: -234.873 Base-Backbone interact. energy: 6.816 local terms energy: -285.070026 where: bonds (distance) C4'-P energy: -60.986 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -64.048 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -62.765 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -805.166675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.166675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.761734 (E_RNA) where: Base-Base interactions energy: -577.952 where: short stacking energy: -245.193 Base-Backbone interact. energy: -1.550 local terms energy: -226.259402 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -653.771522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.771522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.843558 (E_RNA) where: Base-Base interactions energy: -441.131 where: short stacking energy: -187.275 Base-Backbone interact. energy: 0.511 local terms energy: -222.223517 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1110.607144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.607144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.733408 (E_RNA) where: Base-Base interactions energy: -769.264 where: short stacking energy: -329.735 Base-Backbone interact. energy: 1.665 local terms energy: -343.134481 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -68.361 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -52.119 tors. eta vs tors. theta energy: -91.402 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1103.174211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.174211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.779504 (E_RNA) where: Base-Base interactions energy: -771.561 where: short stacking energy: -329.419 Base-Backbone interact. energy: -3.121 local terms energy: -329.097390 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -72.056 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -91.596 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: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1036.773298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.773298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.715058 (E_RNA) where: Base-Base interactions energy: -736.034 where: short stacking energy: -318.186 Base-Backbone interact. energy: 0.878 local terms energy: -304.558450 where: bonds (distance) C4'-P energy: -58.705 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -66.905 flat angles P-C4'-P energy: -45.963 tors. eta vs tors. theta energy: -82.556 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1005.834863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.834863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.406410 (E_RNA) where: Base-Base interactions energy: -700.147 where: short stacking energy: -305.643 Base-Backbone interact. energy: 2.361 local terms energy: -314.619911 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -54.693 tors. eta vs tors. theta energy: -82.535 Dist. restrs. and SS energy: 6.572 (S_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: 65 Temperature: 1.100000 Total energy: -951.246522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.246522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.626099 (E_RNA) where: Base-Base interactions energy: -648.255 where: short stacking energy: -294.843 Base-Backbone interact. energy: -0.910 local terms energy: -302.460956 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -66.416 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -81.835 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -911.946530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.946530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.616815 (E_RNA) where: Base-Base interactions energy: -626.640 where: short stacking energy: -268.812 Base-Backbone interact. energy: -1.871 local terms energy: -285.105646 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -71.095 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: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -889.349745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.349745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.026003 (E_RNA) where: Base-Base interactions energy: -621.169 where: short stacking energy: -291.668 Base-Backbone interact. energy: 1.800 local terms energy: -270.656739 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -75.504 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -837.934416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.934416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.206654 (E_RNA) where: Base-Base interactions energy: -584.338 where: short stacking energy: -238.273 Base-Backbone interact. energy: -0.827 local terms energy: -253.041809 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -794.225330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.225330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.257643 (E_RNA) where: Base-Base interactions energy: -555.881 where: short stacking energy: -234.898 Base-Backbone interact. energy: 0.117 local terms energy: -239.494254 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -58.473 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -613.717528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.717528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.582255 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -178.321 Base-Backbone interact. energy: -3.067 local terms energy: -191.482455 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 15.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1125.951326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.951326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.080744 (E_RNA) where: Base-Base interactions energy: -796.890 where: short stacking energy: -343.987 Base-Backbone interact. energy: -1.970 local terms energy: -327.220046 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -71.388 flat angles C4'-P-C4' energy: -69.312 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -88.304 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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1117.174546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.174546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.844966 (E_RNA) where: Base-Base interactions energy: -787.266 where: short stacking energy: -330.463 Base-Backbone interact. energy: -0.275 local terms energy: -330.304819 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -63.877 flat angles C4'-P-C4' energy: -71.314 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -88.766 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1033.356243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.356243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.205352 (E_RNA) where: Base-Base interactions energy: -722.133 where: short stacking energy: -318.663 Base-Backbone interact. energy: -1.026 local terms energy: -313.046126 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -68.154 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -85.185 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: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1001.624977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.624977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.715207 (E_RNA) where: Base-Base interactions energy: -697.320 where: short stacking energy: -300.512 Base-Backbone interact. energy: -1.211 local terms energy: -308.184270 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -66.583 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -84.346 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -959.079777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.079777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.998856 (E_RNA) where: Base-Base interactions energy: -658.747 where: short stacking energy: -299.118 Base-Backbone interact. energy: -2.555 local terms energy: -298.697065 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -89.846 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: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -889.231325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.231325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.741221 (E_RNA) where: Base-Base interactions energy: -618.358 where: short stacking energy: -267.019 Base-Backbone interact. energy: -1.859 local terms energy: -269.524020 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -72.391 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: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -873.370766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.370766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.689424 (E_RNA) where: Base-Base interactions energy: -608.820 where: short stacking energy: -259.684 Base-Backbone interact. energy: -1.410 local terms energy: -263.459560 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -73.946 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -826.179804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.179804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.976965 (E_RNA) where: Base-Base interactions energy: -564.656 where: short stacking energy: -235.250 Base-Backbone interact. energy: -1.154 local terms energy: -261.166632 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -58.983 flat angles C4'-P-C4' energy: -72.616 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -819.456814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.456814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.127243 (E_RNA) where: Base-Base interactions energy: -584.655 where: short stacking energy: -237.439 Base-Backbone interact. energy: -0.515 local terms energy: -234.957643 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -61.412 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: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -634.872503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.872503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.764157 (E_RNA) where: Base-Base interactions energy: -450.195 where: short stacking energy: -181.039 Base-Backbone interact. energy: 2.986 local terms energy: -202.554813 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 14.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1110.169700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.169700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.347952 (E_RNA) where: Base-Base interactions energy: -789.845 where: short stacking energy: -333.856 Base-Backbone interact. energy: 0.818 local terms energy: -321.320974 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -62.967 flat angles C4'-P-C4' energy: -65.986 flat angles P-C4'-P energy: -51.509 tors. eta vs tors. theta energy: -84.985 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1117.435024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.435024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.106560 (E_RNA) where: Base-Base interactions energy: -780.600 where: short stacking energy: -330.960 Base-Backbone interact. energy: -0.764 local terms energy: -336.742350 where: bonds (distance) C4'-P energy: -62.622 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -68.071 flat angles P-C4'-P energy: -51.297 tors. eta vs tors. theta energy: -94.673 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: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1027.347734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.347734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.886037 (E_RNA) where: Base-Base interactions energy: -733.501 where: short stacking energy: -313.229 Base-Backbone interact. energy: -3.258 local terms energy: -299.127678 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -66.662 flat angles P-C4'-P energy: -53.300 tors. eta vs tors. theta energy: -82.227 Dist. restrs. and SS energy: 8.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1001.517699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.517699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.281847 (E_RNA) where: Base-Base interactions energy: -704.963 where: short stacking energy: -314.026 Base-Backbone interact. energy: -1.528 local terms energy: -301.790806 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -65.485 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -90.895 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: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -947.061208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.061208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.424316 (E_RNA) where: Base-Base interactions energy: -653.879 where: short stacking energy: -293.347 Base-Backbone interact. energy: -3.630 local terms energy: -289.915017 where: bonds (distance) C4'-P energy: -56.004 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -65.001 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -78.912 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: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -901.433001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.433001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.995391 (E_RNA) where: Base-Base interactions energy: -619.629 where: short stacking energy: -269.371 Base-Backbone interact. energy: -1.507 local terms energy: -281.858944 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -69.596 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -897.535320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.535320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.118839 (E_RNA) where: Base-Base interactions energy: -633.578 where: short stacking energy: -280.382 Base-Backbone interact. energy: -0.561 local terms energy: -263.980749 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -66.101 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -72.859 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: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -838.093892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.093892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.496963 (E_RNA) where: Base-Base interactions energy: -593.467 where: short stacking energy: -243.955 Base-Backbone interact. energy: -1.736 local terms energy: -243.293454 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -58.155 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -803.105876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.105876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.118366 (E_RNA) where: Base-Base interactions energy: -550.907 where: short stacking energy: -232.317 Base-Backbone interact. energy: 0.126 local terms energy: -253.337512 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -55.903 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -677.181743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.181743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.197607 (E_RNA) where: Base-Base interactions energy: -479.842 where: short stacking energy: -195.894 Base-Backbone interact. energy: -2.493 local terms energy: -212.862313 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 18.016 (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: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1121.177325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.177325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.477688 (E_RNA) where: Base-Base interactions energy: -790.881 where: short stacking energy: -323.064 Base-Backbone interact. energy: -1.663 local terms energy: -328.933492 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -67.396 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -46.819 tors. eta vs tors. theta energy: -93.837 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: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1095.872544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.872544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.599175 (E_RNA) where: Base-Base interactions energy: -769.215 where: short stacking energy: -330.825 Base-Backbone interact. energy: -0.169 local terms energy: -327.215532 where: bonds (distance) C4'-P energy: -58.062 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -69.003 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -94.519 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: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1013.883116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.883116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.061388 (E_RNA) where: Base-Base interactions energy: -712.655 where: short stacking energy: -302.905 Base-Backbone interact. energy: 0.833 local terms energy: -308.239622 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -66.146 flat angles P-C4'-P energy: -50.684 tors. eta vs tors. theta energy: -81.817 Dist. restrs. and SS energy: 6.178 (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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1022.560748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.560748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.554840 (E_RNA) where: Base-Base interactions energy: -722.431 where: short stacking energy: -313.858 Base-Backbone interact. energy: -1.095 local terms energy: -306.029186 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -69.994 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -84.339 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -943.268991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.268991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.635222 (E_RNA) where: Base-Base interactions energy: -655.002 where: short stacking energy: -288.935 Base-Backbone interact. energy: 1.462 local terms energy: -290.095384 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -79.338 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: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -919.547740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.547740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.324196 (E_RNA) where: Base-Base interactions energy: -625.890 where: short stacking energy: -272.258 Base-Backbone interact. energy: -2.211 local terms energy: -292.223353 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -64.690 flat angles C4'-P-C4' energy: -66.915 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -72.430 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: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -883.018321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.018321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.584296 (E_RNA) where: Base-Base interactions energy: -610.576 where: short stacking energy: -268.929 Base-Backbone interact. energy: -0.494 local terms energy: -272.514275 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -66.386 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -73.912 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -841.637678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.637678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.120213 (E_RNA) where: Base-Base interactions energy: -590.267 where: short stacking energy: -246.549 Base-Backbone interact. energy: -0.986 local terms energy: -251.866670 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -59.103 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -66.187 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -830.376501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.376501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.378225 (E_RNA) where: Base-Base interactions energy: -571.925 where: short stacking energy: -242.532 Base-Backbone interact. energy: 0.415 local terms energy: -259.868834 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -65.586 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -676.095075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.095075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.897040 (E_RNA) where: Base-Base interactions energy: -468.227 where: short stacking energy: -185.748 Base-Backbone interact. energy: -1.137 local terms energy: -221.533069 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 14.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1140.366244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.366244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.591841 (E_RNA) where: Base-Base interactions energy: -798.655 where: short stacking energy: -344.303 Base-Backbone interact. energy: -2.399 local terms energy: -339.537945 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -63.773 flat angles C4'-P-C4' energy: -74.429 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -96.626 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1059.087584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.087584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.719944 (E_RNA) where: Base-Base interactions energy: -739.399 where: short stacking energy: -323.830 Base-Backbone interact. energy: -1.627 local terms energy: -324.693623 where: bonds (distance) C4'-P energy: -61.205 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -68.875 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -86.402 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: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1059.396050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.396050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.756073 (E_RNA) where: Base-Base interactions energy: -731.651 where: short stacking energy: -314.947 Base-Backbone interact. energy: -0.913 local terms energy: -327.192993 where: bonds (distance) C4'-P energy: -66.517 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -69.291 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -89.314 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: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1016.028676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.028676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.503891 (E_RNA) where: Base-Base interactions energy: -708.715 where: short stacking energy: -312.108 Base-Backbone interact. energy: 1.249 local terms energy: -318.037099 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -68.156 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -91.006 Dist. restrs. and SS energy: 9.475 (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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -930.254816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.254816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.911463 (E_RNA) where: Base-Base interactions energy: -622.711 where: short stacking energy: -282.495 Base-Backbone interact. energy: -0.753 local terms energy: -307.447901 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -87.924 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: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -905.973207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.973207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.845535 (E_RNA) where: Base-Base interactions energy: -628.538 where: short stacking energy: -282.857 Base-Backbone interact. energy: -1.175 local terms energy: -277.132765 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -71.098 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -896.022239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.022239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.889368 (E_RNA) where: Base-Base interactions energy: -611.690 where: short stacking energy: -261.712 Base-Backbone interact. energy: -1.307 local terms energy: -283.892213 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -71.122 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: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -880.587086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.587086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.646505 (E_RNA) where: Base-Base interactions energy: -601.460 where: short stacking energy: -278.773 Base-Backbone interact. energy: 1.031 local terms energy: -281.217123 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -75.396 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: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -784.660059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.660059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.198960 (E_RNA) where: Base-Base interactions energy: -528.848 where: short stacking energy: -217.226 Base-Backbone interact. energy: -0.883 local terms energy: -256.467327 where: bonds (distance) C4'-P energy: -64.292 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -44.946 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -692.773272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.773272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.270345 (E_RNA) where: Base-Base interactions energy: -490.876 where: short stacking energy: -207.339 Base-Backbone interact. energy: 1.620 local terms energy: -223.014752 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 19.497 (S_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: 70 Temperature: 0.900000 Total energy: -1132.937831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.937831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.332870 (E_RNA) where: Base-Base interactions energy: -798.410 where: short stacking energy: -349.033 Base-Backbone interact. energy: 0.192 local terms energy: -335.114351 where: bonds (distance) C4'-P energy: -63.104 bonds (distance) P-C4' energy: -66.681 flat angles C4'-P-C4' energy: -66.097 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -95.760 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1079.034211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.034211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.504470 (E_RNA) where: Base-Base interactions energy: -755.824 where: short stacking energy: -336.769 Base-Backbone interact. energy: -1.362 local terms energy: -328.318273 where: bonds (distance) C4'-P energy: -58.972 bonds (distance) P-C4' energy: -65.740 flat angles C4'-P-C4' energy: -64.709 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -89.574 Dist. restrs. and SS energy: 6.470 (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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1073.080971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.080971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.026617 (E_RNA) where: Base-Base interactions energy: -763.439 where: short stacking energy: -319.597 Base-Backbone interact. energy: 2.338 local terms energy: -312.926256 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -74.441 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -84.744 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1018.161921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.161921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.807749 (E_RNA) where: Base-Base interactions energy: -718.174 where: short stacking energy: -310.776 Base-Backbone interact. energy: -1.836 local terms energy: -304.797853 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -67.531 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -92.140 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -957.902269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.902269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.777735 (E_RNA) where: Base-Base interactions energy: -647.119 where: short stacking energy: -291.028 Base-Backbone interact. energy: 0.809 local terms energy: -312.467430 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -64.964 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -90.183 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: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -901.206018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.206018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.867226 (E_RNA) where: Base-Base interactions energy: -632.493 where: short stacking energy: -275.288 Base-Backbone interact. energy: -2.188 local terms energy: -267.187124 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -74.844 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -896.596285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.596285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.700470 (E_RNA) where: Base-Base interactions energy: -599.052 where: short stacking energy: -265.343 Base-Backbone interact. energy: -0.106 local terms energy: -298.542887 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -67.745 flat angles C4'-P-C4' energy: -64.276 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -73.590 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -851.348604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.348604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.084775 (E_RNA) where: Base-Base interactions energy: -577.064 where: short stacking energy: -248.225 Base-Backbone interact. energy: 1.999 local terms energy: -277.019337 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -807.322786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.322786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.233241 (E_RNA) where: Base-Base interactions energy: -558.581 where: short stacking energy: -224.781 Base-Backbone interact. energy: 7.906 local terms energy: -257.557953 where: bonds (distance) C4'-P energy: -60.053 bonds (distance) P-C4' energy: -57.742 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -620.953599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.953599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.562605 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -179.064 Base-Backbone interact. energy: 2.787 local terms energy: -200.967361 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 14.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1135.181156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.181156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.723995 (E_RNA) where: Base-Base interactions energy: -800.829 where: short stacking energy: -342.086 Base-Backbone interact. energy: -0.462 local terms energy: -334.432582 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -71.374 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -98.287 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: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1086.161420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.161420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.540989 (E_RNA) where: Base-Base interactions energy: -755.010 where: short stacking energy: -330.150 Base-Backbone interact. energy: -1.427 local terms energy: -330.104103 where: bonds (distance) C4'-P energy: -63.371 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -71.693 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -87.471 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1048.079131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.079131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.037231 (E_RNA) where: Base-Base interactions energy: -725.498 where: short stacking energy: -310.168 Base-Backbone interact. energy: -1.658 local terms energy: -326.880813 where: bonds (distance) C4'-P energy: -65.296 bonds (distance) P-C4' energy: -55.382 flat angles C4'-P-C4' energy: -64.767 flat angles P-C4'-P energy: -53.109 tors. eta vs tors. theta energy: -88.327 Dist. restrs. and SS energy: 5.958 (S_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: 71 Temperature: 1.050000 Total energy: -1019.998214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.998214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.310627 (E_RNA) where: Base-Base interactions energy: -717.462 where: short stacking energy: -304.145 Base-Backbone interact. energy: -1.145 local terms energy: -313.703658 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -69.751 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -86.806 Dist. restrs. and SS energy: 12.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -933.043636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.043636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.132206 (E_RNA) where: Base-Base interactions energy: -655.810 where: short stacking energy: -293.780 Base-Backbone interact. energy: 0.301 local terms energy: -278.622745 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -80.424 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -936.991555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.991555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.513421 (E_RNA) where: Base-Base interactions energy: -653.759 where: short stacking energy: -277.646 Base-Backbone interact. energy: -0.382 local terms energy: -283.371636 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -76.343 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -888.776498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.776498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.452310 (E_RNA) where: Base-Base interactions energy: -615.544 where: short stacking energy: -258.702 Base-Backbone interact. energy: -1.587 local terms energy: -272.320930 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -68.209 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -850.386673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.386673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.883317 (E_RNA) where: Base-Base interactions energy: -588.780 where: short stacking energy: -254.053 Base-Backbone interact. energy: -0.358 local terms energy: -264.744949 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -58.118 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: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -819.395906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.395906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.876355 (E_RNA) where: Base-Base interactions energy: -551.172 where: short stacking energy: -240.039 Base-Backbone interact. energy: -0.826 local terms energy: -268.878498 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -63.317 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -657.571687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.571687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.326192 (E_RNA) where: Base-Base interactions energy: -426.267 where: short stacking energy: -174.803 Base-Backbone interact. energy: -0.496 local terms energy: -243.562808 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 12.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1143.649164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.649164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.946574 (E_RNA) where: Base-Base interactions energy: -804.809 where: short stacking energy: -337.239 Base-Backbone interact. energy: -1.635 local terms energy: -337.502363 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -74.371 flat angles P-C4'-P energy: -49.313 tors. eta vs tors. theta energy: -94.140 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: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1107.176193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.176193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.842084 (E_RNA) where: Base-Base interactions energy: -782.537 where: short stacking energy: -336.327 Base-Backbone interact. energy: 1.263 local terms energy: -326.568630 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -64.744 flat angles C4'-P-C4' energy: -69.122 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -89.456 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: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1058.650310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.650310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.700969 (E_RNA) where: Base-Base interactions energy: -735.449 where: short stacking energy: -304.430 Base-Backbone interact. energy: -1.031 local terms energy: -328.220875 where: bonds (distance) C4'-P energy: -56.323 bonds (distance) P-C4' energy: -67.112 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -55.419 tors. eta vs tors. theta energy: -83.718 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1019.531713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.531713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.892010 (E_RNA) where: Base-Base interactions energy: -708.241 where: short stacking energy: -307.363 Base-Backbone interact. energy: -1.074 local terms energy: -319.576903 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -65.740 flat angles C4'-P-C4' energy: -65.253 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -89.174 Dist. restrs. and SS energy: 9.360 (S_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: 72 Temperature: 1.100000 Total energy: -946.178395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.178395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.064252 (E_RNA) where: Base-Base interactions energy: -629.035 where: short stacking energy: -277.607 Base-Backbone interact. energy: 0.426 local terms energy: -318.455262 where: bonds (distance) C4'-P energy: -60.957 bonds (distance) P-C4' energy: -63.871 flat angles C4'-P-C4' energy: -71.153 flat angles P-C4'-P energy: -47.272 tors. eta vs tors. theta energy: -75.202 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -909.400726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.400726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.819206 (E_RNA) where: Base-Base interactions energy: -617.980 where: short stacking energy: -258.948 Base-Backbone interact. energy: -1.872 local terms energy: -289.966491 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -73.808 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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -837.281377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.281377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.241364 (E_RNA) where: Base-Base interactions energy: -580.490 where: short stacking energy: -239.837 Base-Backbone interact. energy: 1.721 local terms energy: -259.472614 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -62.998 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -859.448091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.448091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.876988 (E_RNA) where: Base-Base interactions energy: -595.927 where: short stacking energy: -264.474 Base-Backbone interact. energy: 0.668 local terms energy: -264.617501 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -71.956 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: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -805.433991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.433991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.685833 (E_RNA) where: Base-Base interactions energy: -545.624 where: short stacking energy: -225.120 Base-Backbone interact. energy: -1.815 local terms energy: -259.246816 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -59.763 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: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -655.736183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.736183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.440331 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -189.264 Base-Backbone interact. energy: 2.661 local terms energy: -226.172598 where: bonds (distance) C4'-P energy: -61.401 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 11.704 (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: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1113.645786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.645786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.990616 (E_RNA) where: Base-Base interactions energy: -784.003 where: short stacking energy: -323.134 Base-Backbone interact. energy: -2.488 local terms energy: -327.498813 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -58.208 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -95.928 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1109.626523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.626523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.060315 (E_RNA) where: Base-Base interactions energy: -783.900 where: short stacking energy: -330.382 Base-Backbone interact. energy: 0.655 local terms energy: -326.816017 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -61.575 flat angles C4'-P-C4' energy: -65.618 flat angles P-C4'-P energy: -52.200 tors. eta vs tors. theta energy: -88.170 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1050.906097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.906097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.526867 (E_RNA) where: Base-Base interactions energy: -740.291 where: short stacking energy: -316.115 Base-Backbone interact. energy: -3.024 local terms energy: -313.212194 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -65.566 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -86.812 Dist. restrs. and SS energy: 5.621 (S_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: 73 Temperature: 1.050000 Total energy: -1022.010649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.010649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.529360 (E_RNA) where: Base-Base interactions energy: -724.793 where: short stacking energy: -327.592 Base-Backbone interact. energy: -0.328 local terms energy: -303.408632 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -73.235 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -94.417 Dist. restrs. and SS energy: 6.519 (S_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: 73 Temperature: 1.100000 Total energy: -931.792050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.792050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.158831 (E_RNA) where: Base-Base interactions energy: -653.417 where: short stacking energy: -269.986 Base-Backbone interact. energy: -0.535 local terms energy: -279.207253 where: bonds (distance) C4'-P energy: -59.758 bonds (distance) P-C4' energy: -58.843 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -68.951 Dist. restrs. and SS energy: 1.367 (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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -916.344077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.344077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.741092 (E_RNA) where: Base-Base interactions energy: -627.093 where: short stacking energy: -282.087 Base-Backbone interact. energy: -2.626 local terms energy: -288.021805 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -67.183 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -82.881 Dist. restrs. and SS energy: 1.397 (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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -851.739098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.739098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.490506 (E_RNA) where: Base-Base interactions energy: -574.802 where: short stacking energy: -235.301 Base-Backbone interact. energy: 0.030 local terms energy: -277.718825 where: bonds (distance) C4'-P energy: -60.509 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -862.278364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.278364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.818318 (E_RNA) where: Base-Base interactions energy: -605.084 where: short stacking energy: -258.650 Base-Backbone interact. energy: 0.669 local terms energy: -258.402603 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -70.349 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: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -792.420347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.420347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.057381 (E_RNA) where: Base-Base interactions energy: -552.894 where: short stacking energy: -235.574 Base-Backbone interact. energy: -1.291 local terms energy: -244.872099 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -59.815 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -56.659 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -665.773387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.773387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.286849 (E_RNA) where: Base-Base interactions energy: -460.302 where: short stacking energy: -199.414 Base-Backbone interact. energy: -1.210 local terms energy: -215.774822 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 11.513 (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: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1140.258213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.258213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.070788 (E_RNA) where: Base-Base interactions energy: -806.856 where: short stacking energy: -336.523 Base-Backbone interact. energy: -2.497 local terms energy: -331.718268 where: bonds (distance) C4'-P energy: -59.496 bonds (distance) P-C4' energy: -68.836 flat angles C4'-P-C4' energy: -63.668 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -94.423 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: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1102.652447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.652447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.948795 (E_RNA) where: Base-Base interactions energy: -772.809 where: short stacking energy: -349.132 Base-Backbone interact. energy: -0.191 local terms energy: -329.949309 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -68.018 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -92.987 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1053.522357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.522357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.228172 (E_RNA) where: Base-Base interactions energy: -745.088 where: short stacking energy: -317.305 Base-Backbone interact. energy: -1.008 local terms energy: -314.132135 where: bonds (distance) C4'-P energy: -60.821 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -62.569 flat angles P-C4'-P energy: -48.263 tors. eta vs tors. theta energy: -84.251 Dist. restrs. and SS energy: 6.706 (S_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: 74 Temperature: 1.050000 Total energy: -990.156614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.156614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.335307 (E_RNA) where: Base-Base interactions energy: -683.193 where: short stacking energy: -295.422 Base-Backbone interact. energy: -0.610 local terms energy: -307.532143 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -68.861 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -87.643 Dist. restrs. and SS energy: 1.179 (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: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -937.793623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.793623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.668129 (E_RNA) where: Base-Base interactions energy: -645.347 where: short stacking energy: -277.686 Base-Backbone interact. energy: -1.653 local terms energy: -291.667897 where: bonds (distance) C4'-P energy: -63.403 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -71.653 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -73.464 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -950.470535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.470535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.304534 (E_RNA) where: Base-Base interactions energy: -657.079 where: short stacking energy: -300.641 Base-Backbone interact. energy: 0.808 local terms energy: -295.033549 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -86.897 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: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -860.858420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.858420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.004481 (E_RNA) where: Base-Base interactions energy: -604.549 where: short stacking energy: -262.642 Base-Backbone interact. energy: 0.812 local terms energy: -258.267455 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -67.574 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: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -842.867044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.867044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.906732 (E_RNA) where: Base-Base interactions energy: -587.776 where: short stacking energy: -245.266 Base-Backbone interact. energy: -1.091 local terms energy: -255.040274 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -803.460406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.460406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.035852 (E_RNA) where: Base-Base interactions energy: -566.701 where: short stacking energy: -229.572 Base-Backbone interact. energy: 0.470 local terms energy: -239.804999 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -679.670507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.670507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.590393 (E_RNA) where: Base-Base interactions energy: -478.458 where: short stacking energy: -188.330 Base-Backbone interact. energy: 0.933 local terms energy: -223.065834 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 20.920 (S_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: 75 Temperature: 0.900000 Total energy: -1133.857500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.857500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.088087 (E_RNA) where: Base-Base interactions energy: -807.293 where: short stacking energy: -356.563 Base-Backbone interact. energy: -4.396 local terms energy: -322.399147 where: bonds (distance) C4'-P energy: -63.204 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -63.424 flat angles P-C4'-P energy: -49.394 tors. eta vs tors. theta energy: -92.998 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: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1109.212379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.212379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.612798 (E_RNA) where: Base-Base interactions energy: -775.106 where: short stacking energy: -319.229 Base-Backbone interact. energy: -0.839 local terms energy: -333.667698 where: bonds (distance) C4'-P energy: -62.911 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -74.164 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -90.597 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1055.789464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.789464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.020915 (E_RNA) where: Base-Base interactions energy: -740.245 where: short stacking energy: -316.482 Base-Backbone interact. energy: -0.383 local terms energy: -322.393106 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -67.688 flat angles C4'-P-C4' energy: -69.431 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -88.456 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -986.867921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.867921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.716623 (E_RNA) where: Base-Base interactions energy: -673.300 where: short stacking energy: -300.707 Base-Backbone interact. energy: -0.725 local terms energy: -313.691906 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -59.302 flat angles C4'-P-C4' energy: -61.483 flat angles P-C4'-P energy: -50.697 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -954.107621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.107621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.396166 (E_RNA) where: Base-Base interactions energy: -675.851 where: short stacking energy: -276.134 Base-Backbone interact. energy: -0.389 local terms energy: -278.156798 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -76.314 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: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -873.014366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.014366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.356537 (E_RNA) where: Base-Base interactions energy: -629.463 where: short stacking energy: -250.178 Base-Backbone interact. energy: 2.800 local terms energy: -246.694130 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -893.266310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.266310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.744873 (E_RNA) where: Base-Base interactions energy: -598.366 where: short stacking energy: -255.880 Base-Backbone interact. energy: -1.320 local terms energy: -294.058912 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -64.440 flat angles P-C4'-P energy: -51.440 tors. eta vs tors. theta energy: -74.550 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: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -781.952196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.952196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.197919 (E_RNA) where: Base-Base interactions energy: -539.195 where: short stacking energy: -219.133 Base-Backbone interact. energy: 0.489 local terms energy: -248.492463 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -60.148 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -803.387352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.387352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.092560 (E_RNA) where: Base-Base interactions energy: -560.087 where: short stacking energy: -245.260 Base-Backbone interact. energy: -0.328 local terms energy: -243.677477 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -69.213 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -53.929 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: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -682.535147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.535147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.957188 (E_RNA) where: Base-Base interactions energy: -480.085 where: short stacking energy: -196.693 Base-Backbone interact. energy: -0.025 local terms energy: -211.847756 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 9.422 (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: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1109.208442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.208442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.819518 (E_RNA) where: Base-Base interactions energy: -790.799 where: short stacking energy: -337.625 Base-Backbone interact. energy: -1.370 local terms energy: -317.650295 where: bonds (distance) C4'-P energy: -56.035 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -88.825 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: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1109.014377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.014377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.213291 (E_RNA) where: Base-Base interactions energy: -784.266 where: short stacking energy: -331.788 Base-Backbone interact. energy: -0.002 local terms energy: -324.945452 where: bonds (distance) C4'-P energy: -62.444 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1043.415523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.415523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.057455 (E_RNA) where: Base-Base interactions energy: -731.666 where: short stacking energy: -347.577 Base-Backbone interact. energy: -0.828 local terms energy: -311.564416 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -64.913 flat angles C4'-P-C4' energy: -69.466 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -96.435 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: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1025.027391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.027391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.601253 (E_RNA) where: Base-Base interactions energy: -716.442 where: short stacking energy: -312.383 Base-Backbone interact. energy: -3.078 local terms energy: -312.080540 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -71.599 flat angles P-C4'-P energy: -49.284 tors. eta vs tors. theta energy: -85.987 Dist. restrs. and SS energy: 6.574 (S_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: 76 Temperature: 1.100000 Total energy: -960.937336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.937336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.237566 (E_RNA) where: Base-Base interactions energy: -671.552 where: short stacking energy: -288.063 Base-Backbone interact. energy: 2.329 local terms energy: -292.015079 where: bonds (distance) C4'-P energy: -55.815 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -77.981 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: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -915.404750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.404750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.367518 (E_RNA) where: Base-Base interactions energy: -628.769 where: short stacking energy: -271.935 Base-Backbone interact. energy: 2.509 local terms energy: -290.107591 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -66.125 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -81.341 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: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -895.414697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.414697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.878636 (E_RNA) where: Base-Base interactions energy: -616.280 where: short stacking energy: -293.276 Base-Backbone interact. energy: -0.864 local terms energy: -279.734780 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -66.830 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -82.015 Dist. restrs. and SS energy: 1.464 (S_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: 76 Temperature: 1.250000 Total energy: -831.132960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.132960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.914147 (E_RNA) where: Base-Base interactions energy: -580.068 where: short stacking energy: -231.121 Base-Backbone interact. energy: 1.013 local terms energy: -252.859256 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -66.043 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: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -806.681696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.681696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.782456 (E_RNA) where: Base-Base interactions energy: -563.935 where: short stacking energy: -238.243 Base-Backbone interact. energy: 1.457 local terms energy: -245.305128 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -62.186 flat angles C4'-P-C4' energy: -57.721 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -54.630 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: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -684.989545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.989545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.145916 (E_RNA) where: Base-Base interactions energy: -479.471 where: short stacking energy: -201.990 Base-Backbone interact. energy: -1.696 local terms energy: -222.978172 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 19.156 (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: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1104.651494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.651494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.809782 (E_RNA) where: Base-Base interactions energy: -767.081 where: short stacking energy: -329.996 Base-Backbone interact. energy: -1.387 local terms energy: -336.340965 where: bonds (distance) C4'-P energy: -63.989 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -69.271 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -92.587 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1071.755582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.755582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.109167 (E_RNA) where: Base-Base interactions energy: -751.411 where: short stacking energy: -335.836 Base-Backbone interact. energy: -1.547 local terms energy: -319.150983 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -65.444 flat angles P-C4'-P energy: -51.680 tors. eta vs tors. theta energy: -91.752 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1097.931728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.931728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.129352 (E_RNA) where: Base-Base interactions energy: -777.772 where: short stacking energy: -336.634 Base-Backbone interact. energy: -0.368 local terms energy: -319.989067 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -90.530 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1008.992717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.992717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.940713 (E_RNA) where: Base-Base interactions energy: -704.635 where: short stacking energy: -297.272 Base-Backbone interact. energy: -0.467 local terms energy: -309.838775 where: bonds (distance) C4'-P energy: -62.371 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -74.214 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -76.584 Dist. restrs. and SS energy: 5.948 (S_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: 77 Temperature: 1.100000 Total energy: -957.059488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.059488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.873239 (E_RNA) where: Base-Base interactions energy: -666.624 where: short stacking energy: -283.980 Base-Backbone interact. energy: 1.845 local terms energy: -293.094370 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -77.035 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: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -917.994420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.994420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.535398 (E_RNA) where: Base-Base interactions energy: -636.863 where: short stacking energy: -277.560 Base-Backbone interact. energy: -0.178 local terms energy: -281.494396 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -881.881408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.881408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.331537 (E_RNA) where: Base-Base interactions energy: -596.076 where: short stacking energy: -249.265 Base-Backbone interact. energy: -0.267 local terms energy: -285.989377 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -46.524 tors. eta vs tors. theta energy: -68.860 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: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -825.183700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.183700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.790877 (E_RNA) where: Base-Base interactions energy: -573.953 where: short stacking energy: -248.947 Base-Backbone interact. energy: -2.225 local terms energy: -249.612599 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -783.036109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.036109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.882873 (E_RNA) where: Base-Base interactions energy: -531.250 where: short stacking energy: -220.315 Base-Backbone interact. energy: -1.520 local terms energy: -251.112372 where: bonds (distance) C4'-P energy: -58.563 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -54.810 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: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -668.431618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.431618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.280712 (E_RNA) where: Base-Base interactions energy: -479.589 where: short stacking energy: -188.041 Base-Backbone interact. energy: -3.819 local terms energy: -194.872690 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. 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: -1110.468468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.468468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.652819 (E_RNA) where: Base-Base interactions energy: -790.487 where: short stacking energy: -336.090 Base-Backbone interact. energy: -2.291 local terms energy: -317.875032 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -67.886 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -94.231 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1051.407621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.407621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.755317 (E_RNA) where: Base-Base interactions energy: -734.708 where: short stacking energy: -328.240 Base-Backbone interact. energy: -1.075 local terms energy: -315.972441 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -75.318 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -89.756 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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1069.365771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.365771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.152802 (E_RNA) where: Base-Base interactions energy: -749.038 where: short stacking energy: -326.195 Base-Backbone interact. energy: -1.384 local terms energy: -319.731513 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -65.372 flat angles C4'-P-C4' energy: -70.632 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -91.082 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1012.964333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.964333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.034330 (E_RNA) where: Base-Base interactions energy: -700.686 where: short stacking energy: -297.621 Base-Backbone interact. energy: -0.799 local terms energy: -317.549126 where: bonds (distance) C4'-P energy: -66.137 bonds (distance) P-C4' energy: -62.723 flat angles C4'-P-C4' energy: -61.027 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -85.628 Dist. restrs. and SS energy: 6.070 (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: 78 Temperature: 1.100000 Total energy: -950.392860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.392860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.802814 (E_RNA) where: Base-Base interactions energy: -675.095 where: short stacking energy: -277.460 Base-Backbone interact. energy: 1.972 local terms energy: -278.680421 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -74.447 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: 78 Temperature: 1.150000 Total energy: -919.109116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.109116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.872159 (E_RNA) where: Base-Base interactions energy: -624.350 where: short stacking energy: -281.200 Base-Backbone interact. energy: -0.047 local terms energy: -296.475425 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -70.583 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -77.392 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -891.566224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.566224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.396046 (E_RNA) where: Base-Base interactions energy: -603.502 where: short stacking energy: -261.445 Base-Backbone interact. energy: -1.356 local terms energy: -287.537503 where: bonds (distance) C4'-P energy: -57.099 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -78.081 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -841.469812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.469812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.624882 (E_RNA) where: Base-Base interactions energy: -572.544 where: short stacking energy: -246.301 Base-Backbone interact. energy: -1.968 local terms energy: -269.112040 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -66.275 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -796.168164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.168164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.021699 (E_RNA) where: Base-Base interactions energy: -557.227 where: short stacking energy: -243.109 Base-Backbone interact. energy: -2.023 local terms energy: -238.771491 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -61.281 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: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -643.218296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.218296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.350898 (E_RNA) where: Base-Base interactions energy: -471.733 where: short stacking energy: -195.111 Base-Backbone interact. energy: 7.346 local terms energy: -188.964270 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 10.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1095.175555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.175555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.721467 (E_RNA) where: Base-Base interactions energy: -766.684 where: short stacking energy: -324.502 Base-Backbone interact. energy: -3.937 local terms energy: -325.100154 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -72.215 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -83.290 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1107.243497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.243497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.746425 (E_RNA) where: Base-Base interactions energy: -774.627 where: short stacking energy: -319.798 Base-Backbone interact. energy: -1.277 local terms energy: -331.842885 where: bonds (distance) C4'-P energy: -63.134 bonds (distance) P-C4' energy: -62.703 flat angles C4'-P-C4' energy: -72.890 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -85.516 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1021.947967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.947967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.449655 (E_RNA) where: Base-Base interactions energy: -709.143 where: short stacking energy: -316.191 Base-Backbone interact. energy: -1.252 local terms energy: -312.054898 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -93.283 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1008.732515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.732515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.811787 (E_RNA) where: Base-Base interactions energy: -713.679 where: short stacking energy: -312.168 Base-Backbone interact. energy: -1.454 local terms energy: -299.679075 where: bonds (distance) C4'-P energy: -62.512 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -82.048 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -943.775654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.775654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.904419 (E_RNA) where: Base-Base interactions energy: -647.486 where: short stacking energy: -288.805 Base-Backbone interact. energy: -2.390 local terms energy: -295.028818 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -48.733 tors. eta vs tors. theta energy: -84.091 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -907.790164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.790164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.348944 (E_RNA) where: Base-Base interactions energy: -625.486 where: short stacking energy: -281.414 Base-Backbone interact. energy: 1.163 local terms energy: -284.025926 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -64.177 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -75.030 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -890.493812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.493812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.295470 (E_RNA) where: Base-Base interactions energy: -613.228 where: short stacking energy: -267.905 Base-Backbone interact. energy: -1.687 local terms energy: -276.381249 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -77.775 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -844.940009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.940009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.867450 (E_RNA) where: Base-Base interactions energy: -593.793 where: short stacking energy: -257.092 Base-Backbone interact. energy: -3.139 local terms energy: -248.935423 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -60.222 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -812.992643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.992643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.610883 (E_RNA) where: Base-Base interactions energy: -583.411 where: short stacking energy: -236.060 Base-Backbone interact. energy: -1.869 local terms energy: -229.331451 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -59.302 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -684.461139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.461139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.342032 (E_RNA) where: Base-Base interactions energy: -460.550 where: short stacking energy: -187.501 Base-Backbone interact. energy: -2.615 local terms energy: -235.177027 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 13.881 (S_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: 80 Temperature: 0.900000 Total energy: -1122.103742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.103742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.276849 (E_RNA) where: Base-Base interactions energy: -790.941 where: short stacking energy: -333.382 Base-Backbone interact. energy: -1.316 local terms energy: -330.019616 where: bonds (distance) C4'-P energy: -61.560 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -74.096 flat angles P-C4'-P energy: -47.566 tors. eta vs tors. theta energy: -90.571 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1094.619251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.619251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.915485 (E_RNA) where: Base-Base interactions energy: -773.564 where: short stacking energy: -330.673 Base-Backbone interact. energy: -1.155 local terms energy: -320.195762 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -71.509 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -93.525 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1030.569478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.569478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.941475 (E_RNA) where: Base-Base interactions energy: -728.156 where: short stacking energy: -337.810 Base-Backbone interact. energy: 0.130 local terms energy: -302.915265 where: bonds (distance) C4'-P energy: -58.906 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -68.663 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -87.319 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -997.877326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.877326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.913549 (E_RNA) where: Base-Base interactions energy: -709.299 where: short stacking energy: -299.982 Base-Backbone interact. energy: -1.469 local terms energy: -295.145594 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -84.179 Dist. restrs. and SS energy: 8.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -915.235944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.235944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.422801 (E_RNA) where: Base-Base interactions energy: -640.409 where: short stacking energy: -282.010 Base-Backbone interact. energy: 0.841 local terms energy: -276.855182 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -67.782 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: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -914.713430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.713430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.783310 (E_RNA) where: Base-Base interactions energy: -615.698 where: short stacking energy: -272.605 Base-Backbone interact. energy: -0.796 local terms energy: -299.289779 where: bonds (distance) C4'-P energy: -59.428 bonds (distance) P-C4' energy: -55.071 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -79.191 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -872.371613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.371613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.625101 (E_RNA) where: Base-Base interactions energy: -596.608 where: short stacking energy: -274.822 Base-Backbone interact. energy: -1.037 local terms energy: -275.979401 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -64.374 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -75.187 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -827.045455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.045455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.455362 (E_RNA) where: Base-Base interactions energy: -569.411 where: short stacking energy: -242.899 Base-Backbone interact. energy: -1.967 local terms energy: -257.077137 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -63.974 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: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -799.179610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.179610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.226257 (E_RNA) where: Base-Base interactions energy: -553.030 where: short stacking energy: -232.125 Base-Backbone interact. energy: -1.919 local terms energy: -245.277134 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -55.077 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -632.957143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.957143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.496488 (E_RNA) where: Base-Base interactions energy: -453.470 where: short stacking energy: -189.556 Base-Backbone interact. energy: -0.688 local terms energy: -193.338035 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 14.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1128.706655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.706655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.370438 (E_RNA) where: Base-Base interactions energy: -801.807 where: short stacking energy: -341.270 Base-Backbone interact. energy: -2.331 local terms energy: -325.233150 where: bonds (distance) C4'-P energy: -65.730 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -67.486 flat angles P-C4'-P energy: -46.559 tors. eta vs tors. theta energy: -93.268 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1103.440608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.440608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.680991 (E_RNA) where: Base-Base interactions energy: -775.868 where: short stacking energy: -326.232 Base-Backbone interact. energy: -0.245 local terms energy: -328.567210 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -58.691 flat angles C4'-P-C4' energy: -76.667 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -87.642 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: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1010.719770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.719770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.082744 (E_RNA) where: Base-Base interactions energy: -720.493 where: short stacking energy: -328.189 Base-Backbone interact. energy: -0.539 local terms energy: -290.050832 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -69.906 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -90.574 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: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -976.938837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.938837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.084604 (E_RNA) where: Base-Base interactions energy: -655.628 where: short stacking energy: -307.482 Base-Backbone interact. energy: 0.954 local terms energy: -323.410606 where: bonds (distance) C4'-P energy: -59.394 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -70.412 flat angles P-C4'-P energy: -44.410 tors. eta vs tors. theta energy: -93.998 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: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -985.065241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.065241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.921494 (E_RNA) where: Base-Base interactions energy: -680.252 where: short stacking energy: -297.904 Base-Backbone interact. energy: -2.021 local terms energy: -309.648784 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -62.375 flat angles C4'-P-C4' energy: -66.916 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -79.516 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -915.435427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.435427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.159099 (E_RNA) where: Base-Base interactions energy: -647.673 where: short stacking energy: -280.294 Base-Backbone interact. energy: -0.140 local terms energy: -268.346713 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -62.906 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -72.508 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -858.709680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.709680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.954597 (E_RNA) where: Base-Base interactions energy: -602.678 where: short stacking energy: -256.109 Base-Backbone interact. energy: -1.643 local terms energy: -255.633291 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -72.199 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -844.195295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.195295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.616404 (E_RNA) where: Base-Base interactions energy: -575.087 where: short stacking energy: -245.883 Base-Backbone interact. energy: -1.978 local terms energy: -268.551135 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -66.176 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -824.473289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.473289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.561980 (E_RNA) where: Base-Base interactions energy: -576.148 where: short stacking energy: -250.605 Base-Backbone interact. energy: -2.422 local terms energy: -246.992539 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -76.568 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -653.498401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.498401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.085793 (E_RNA) where: Base-Base interactions energy: -472.122 where: short stacking energy: -170.569 Base-Backbone interact. energy: -2.781 local terms energy: -194.182732 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 15.587 (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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1137.319780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.319780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.491151 (E_RNA) where: Base-Base interactions energy: -802.637 where: short stacking energy: -352.419 Base-Backbone interact. energy: -1.377 local terms energy: -333.476912 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -67.331 flat angles C4'-P-C4' energy: -74.411 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -99.968 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1100.590623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.590623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.922460 (E_RNA) where: Base-Base interactions energy: -792.757 where: short stacking energy: -334.748 Base-Backbone interact. energy: -0.795 local terms energy: -307.370938 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -91.046 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1022.589079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.589079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.218682 (E_RNA) where: Base-Base interactions energy: -681.024 where: short stacking energy: -311.869 Base-Backbone interact. energy: -0.213 local terms energy: -341.981847 where: bonds (distance) C4'-P energy: -68.763 bonds (distance) P-C4' energy: -64.909 flat angles C4'-P-C4' energy: -70.833 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -92.285 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1011.748567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.748567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.362507 (E_RNA) where: Base-Base interactions energy: -694.830 where: short stacking energy: -317.630 Base-Backbone interact. energy: -0.508 local terms energy: -317.025100 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -62.870 flat angles C4'-P-C4' energy: -65.669 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -87.858 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -971.922152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.922152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.858475 (E_RNA) where: Base-Base interactions energy: -675.856 where: short stacking energy: -292.543 Base-Backbone interact. energy: -0.137 local terms energy: -305.865074 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -65.756 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -49.472 tors. eta vs tors. theta energy: -76.757 Dist. restrs. and SS energy: 9.936 (S_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: 82 Temperature: 1.150000 Total energy: -913.259046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.259046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.533500 (E_RNA) where: Base-Base interactions energy: -636.613 where: short stacking energy: -254.952 Base-Backbone interact. energy: -1.482 local terms energy: -275.438858 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -64.637 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -880.386393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.386393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.720493 (E_RNA) where: Base-Base interactions energy: -614.477 where: short stacking energy: -259.095 Base-Backbone interact. energy: -1.499 local terms energy: -267.744479 where: bonds (distance) C4'-P energy: -54.794 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -69.489 Dist. restrs. and SS energy: 3.334 (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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -878.267999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.267999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.583034 (E_RNA) where: Base-Base interactions energy: -585.221 where: short stacking energy: -258.894 Base-Backbone interact. energy: -1.517 local terms energy: -292.844903 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -65.014 flat angles P-C4'-P energy: -43.488 tors. eta vs tors. theta energy: -76.283 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -812.459063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.459063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.091045 (E_RNA) where: Base-Base interactions energy: -576.746 where: short stacking energy: -230.056 Base-Backbone interact. energy: 6.408 local terms energy: -245.753266 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -64.437 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -652.651248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.651248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.614080 (E_RNA) where: Base-Base interactions energy: -452.778 where: short stacking energy: -189.650 Base-Backbone interact. energy: 1.435 local terms energy: -213.271083 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 11.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1122.618097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.618097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.767327 (E_RNA) where: Base-Base interactions energy: -780.103 where: short stacking energy: -343.564 Base-Backbone interact. energy: -1.423 local terms energy: -341.240784 where: bonds (distance) C4'-P energy: -61.392 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -75.097 flat angles P-C4'-P energy: -55.280 tors. eta vs tors. theta energy: -87.858 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1128.310590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.310590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.717469 (E_RNA) where: Base-Base interactions energy: -805.216 where: short stacking energy: -353.231 Base-Backbone interact. energy: -1.463 local terms energy: -322.038348 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -61.640 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -92.677 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1011.927937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.927937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.451595 (E_RNA) where: Base-Base interactions energy: -686.225 where: short stacking energy: -305.409 Base-Backbone interact. energy: -0.454 local terms energy: -325.772820 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -62.885 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -88.278 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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -987.047444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.047444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.914128 (E_RNA) where: Base-Base interactions energy: -676.636 where: short stacking energy: -306.612 Base-Backbone interact. energy: -0.903 local terms energy: -310.374799 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -84.930 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -987.832475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.832475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.308079 (E_RNA) where: Base-Base interactions energy: -699.132 where: short stacking energy: -312.124 Base-Backbone interact. energy: -1.447 local terms energy: -291.729198 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -83.976 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -910.598426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.598426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.825625 (E_RNA) where: Base-Base interactions energy: -643.328 where: short stacking energy: -280.593 Base-Backbone interact. energy: -0.406 local terms energy: -268.091325 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -74.222 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: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -869.474949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.474949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.957268 (E_RNA) where: Base-Base interactions energy: -614.965 where: short stacking energy: -262.953 Base-Backbone interact. energy: 0.527 local terms energy: -255.519422 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -61.963 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: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -865.298300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.298300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.456988 (E_RNA) where: Base-Base interactions energy: -605.107 where: short stacking energy: -266.616 Base-Backbone interact. energy: -1.641 local terms energy: -259.709105 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -78.379 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -790.966768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.966768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.988653 (E_RNA) where: Base-Base interactions energy: -575.215 where: short stacking energy: -236.501 Base-Backbone interact. energy: 0.253 local terms energy: -217.026440 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -59.254 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -651.850307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.850307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.596208 (E_RNA) where: Base-Base interactions energy: -455.390 where: short stacking energy: -178.344 Base-Backbone interact. energy: -1.069 local terms energy: -204.137667 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1125.107667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.107667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.514660 (E_RNA) where: Base-Base interactions energy: -797.441 where: short stacking energy: -347.482 Base-Backbone interact. energy: 0.047 local terms energy: -328.121120 where: bonds (distance) C4'-P energy: -60.750 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -66.371 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -93.840 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1109.080259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.080259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.746016 (E_RNA) where: Base-Base interactions energy: -785.227 where: short stacking energy: -325.300 Base-Backbone interact. energy: -1.617 local terms energy: -322.902142 where: bonds (distance) C4'-P energy: -58.558 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -65.575 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -93.463 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: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -991.487639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.487639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.963769 (E_RNA) where: Base-Base interactions energy: -681.492 where: short stacking energy: -305.091 Base-Backbone interact. energy: -1.448 local terms energy: -309.024425 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -67.733 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -87.830 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: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -967.141866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.141866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.525691 (E_RNA) where: Base-Base interactions energy: -662.127 where: short stacking energy: -303.759 Base-Backbone interact. energy: -1.113 local terms energy: -304.285187 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -62.393 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -49.374 tors. eta vs tors. theta energy: -77.106 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -963.676160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.676160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.441968 (E_RNA) where: Base-Base interactions energy: -671.498 where: short stacking energy: -289.444 Base-Backbone interact. energy: -1.847 local terms energy: -294.096845 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -80.434 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -922.684282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.684282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.587851 (E_RNA) where: Base-Base interactions energy: -630.941 where: short stacking energy: -272.639 Base-Backbone interact. energy: -0.733 local terms energy: -291.914663 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -69.162 flat angles P-C4'-P energy: -42.346 tors. eta vs tors. theta energy: -72.224 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -887.895473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.895473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.954728 (E_RNA) where: Base-Base interactions energy: -612.724 where: short stacking energy: -262.232 Base-Backbone interact. energy: -0.464 local terms energy: -275.765937 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -74.420 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: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -862.948434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.948434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.466796 (E_RNA) where: Base-Base interactions energy: -599.694 where: short stacking energy: -271.061 Base-Backbone interact. energy: -1.987 local terms energy: -261.786577 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -70.148 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: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -826.769554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.769554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.130704 (E_RNA) where: Base-Base interactions energy: -569.022 where: short stacking energy: -234.503 Base-Backbone interact. energy: 3.483 local terms energy: -261.591568 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -61.208 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -674.409635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.409635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.346471 (E_RNA) where: Base-Base interactions energy: -463.011 where: short stacking energy: -181.138 Base-Backbone interact. energy: -1.003 local terms energy: -216.332299 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 5.937 (S_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: 85 Temperature: 0.900000 Total energy: -1126.214631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.214631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.581761 (E_RNA) where: Base-Base interactions energy: -781.500 where: short stacking energy: -350.804 Base-Backbone interact. energy: -1.160 local terms energy: -343.922001 where: bonds (distance) C4'-P energy: -64.353 bonds (distance) P-C4' energy: -63.016 flat angles C4'-P-C4' energy: -71.936 flat angles P-C4'-P energy: -51.127 tors. eta vs tors. theta energy: -93.490 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1113.080173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.080173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.085064 (E_RNA) where: Base-Base interactions energy: -775.088 where: short stacking energy: -344.098 Base-Backbone interact. energy: -1.491 local terms energy: -337.506050 where: bonds (distance) C4'-P energy: -63.123 bonds (distance) P-C4' energy: -64.933 flat angles C4'-P-C4' energy: -68.365 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -91.883 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: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1010.972726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.972726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.177907 (E_RNA) where: Base-Base interactions energy: -693.025 where: short stacking energy: -304.462 Base-Backbone interact. energy: -0.947 local terms energy: -317.205959 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -62.945 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -84.968 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1009.739999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.739999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.271580 (E_RNA) where: Base-Base interactions energy: -702.986 where: short stacking energy: -311.375 Base-Backbone interact. energy: 0.040 local terms energy: -308.325983 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -69.054 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -82.262 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -957.811355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.811355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.820750 (E_RNA) where: Base-Base interactions energy: -662.215 where: short stacking energy: -291.542 Base-Backbone interact. energy: -1.532 local terms energy: -295.073394 where: bonds (distance) C4'-P energy: -56.741 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -47.510 tors. eta vs tors. theta energy: -79.589 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: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -884.414797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.414797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.253977 (E_RNA) where: Base-Base interactions energy: -613.337 where: short stacking energy: -254.874 Base-Backbone interact. energy: -1.253 local terms energy: -270.664299 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -63.481 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: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -906.712845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.712845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.501194 (E_RNA) where: Base-Base interactions energy: -618.369 where: short stacking energy: -270.450 Base-Backbone interact. energy: -1.685 local terms energy: -289.447403 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -62.458 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -76.100 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -842.214700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.214700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.444653 (E_RNA) where: Base-Base interactions energy: -583.133 where: short stacking energy: -250.898 Base-Backbone interact. energy: -2.228 local terms energy: -259.083503 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -67.470 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: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -804.514133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.514133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.266207 (E_RNA) where: Base-Base interactions energy: -542.847 where: short stacking energy: -226.124 Base-Backbone interact. energy: -0.267 local terms energy: -262.151974 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -63.379 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -697.481618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.481618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.578062 (E_RNA) where: Base-Base interactions energy: -476.821 where: short stacking energy: -185.341 Base-Backbone interact. energy: -0.069 local terms energy: -225.687704 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 5.096 (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: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1143.099576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.099576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.329223 (E_RNA) where: Base-Base interactions energy: -808.110 where: short stacking energy: -344.261 Base-Backbone interact. energy: -1.414 local terms energy: -333.804914 where: bonds (distance) C4'-P energy: -65.843 bonds (distance) P-C4' energy: -64.250 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -89.185 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1104.052674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.052674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.039494 (E_RNA) where: Base-Base interactions energy: -765.677 where: short stacking energy: -326.482 Base-Backbone interact. energy: -1.972 local terms energy: -337.391266 where: bonds (distance) C4'-P energy: -62.040 bonds (distance) P-C4' energy: -68.444 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -54.584 tors. eta vs tors. theta energy: -88.214 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1027.133972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.133972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.502904 (E_RNA) where: Base-Base interactions energy: -693.062 where: short stacking energy: -301.416 Base-Backbone interact. energy: -3.352 local terms energy: -332.088990 where: bonds (distance) C4'-P energy: -64.426 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -74.287 flat angles P-C4'-P energy: -50.096 tors. eta vs tors. theta energy: -86.468 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: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1001.133662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.133662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.576809 (E_RNA) where: Base-Base interactions energy: -697.146 where: short stacking energy: -296.190 Base-Backbone interact. energy: -1.088 local terms energy: -306.342269 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -62.691 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -82.637 Dist. restrs. and SS energy: 3.443 (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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -984.917552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.917552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.620228 (E_RNA) where: Base-Base interactions energy: -680.809 where: short stacking energy: -314.314 Base-Backbone interact. energy: 4.020 local terms energy: -308.831963 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -64.138 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -89.490 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -909.566382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.566382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.048019 (E_RNA) where: Base-Base interactions energy: -639.044 where: short stacking energy: -290.427 Base-Backbone interact. energy: 3.466 local terms energy: -275.470607 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -65.508 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -77.953 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -884.814736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.814736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.307378 (E_RNA) where: Base-Base interactions energy: -602.271 where: short stacking energy: -261.280 Base-Backbone interact. energy: -0.946 local terms energy: -282.090020 where: bonds (distance) C4'-P energy: -65.333 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -68.680 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -865.850193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.850193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.350754 (E_RNA) where: Base-Base interactions energy: -615.114 where: short stacking energy: -234.966 Base-Backbone interact. energy: -1.139 local terms energy: -250.097667 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -58.356 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: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -811.316195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.316195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.785526 (E_RNA) where: Base-Base interactions energy: -562.235 where: short stacking energy: -250.046 Base-Backbone interact. energy: -1.331 local terms energy: -250.219021 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -58.946 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -690.944701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.944701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.762498 (E_RNA) where: Base-Base interactions energy: -472.187 where: short stacking energy: -199.358 Base-Backbone interact. energy: -0.742 local terms energy: -225.833589 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1112.519773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.519773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.638739 (E_RNA) where: Base-Base interactions energy: -788.619 where: short stacking energy: -343.047 Base-Backbone interact. energy: -1.165 local terms energy: -322.854943 where: bonds (distance) C4'-P energy: -58.221 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -63.945 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -92.709 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1118.769706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.769706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.329068 (E_RNA) where: Base-Base interactions energy: -803.289 where: short stacking energy: -349.205 Base-Backbone interact. energy: -0.715 local terms energy: -315.324787 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -69.632 flat angles P-C4'-P energy: -46.933 tors. eta vs tors. theta energy: -90.153 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1019.373250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.373250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.806194 (E_RNA) where: Base-Base interactions energy: -688.763 where: short stacking energy: -298.532 Base-Backbone interact. energy: -1.795 local terms energy: -329.248131 where: bonds (distance) C4'-P energy: -63.251 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -73.245 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -82.258 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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -993.212223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.212223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.010751 (E_RNA) where: Base-Base interactions energy: -688.096 where: short stacking energy: -299.561 Base-Backbone interact. energy: -1.790 local terms energy: -308.124938 where: bonds (distance) C4'-P energy: -65.662 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -61.195 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -84.369 Dist. restrs. and SS energy: 4.799 (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: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -985.397088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.397088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.727743 (E_RNA) where: Base-Base interactions energy: -673.394 where: short stacking energy: -307.830 Base-Backbone interact. energy: -0.451 local terms energy: -311.882797 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -66.726 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -86.888 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -925.878152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.878152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.662140 (E_RNA) where: Base-Base interactions energy: -641.165 where: short stacking energy: -269.833 Base-Backbone interact. energy: -0.742 local terms energy: -284.755067 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -66.352 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -71.774 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -871.344135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.344135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.082230 (E_RNA) where: Base-Base interactions energy: -606.316 where: short stacking energy: -270.623 Base-Backbone interact. energy: -0.482 local terms energy: -265.283992 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -66.261 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -841.681978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.681978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.212706 (E_RNA) where: Base-Base interactions energy: -577.540 where: short stacking energy: -250.111 Base-Backbone interact. energy: -0.461 local terms energy: -264.211089 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -64.084 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -805.703548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.703548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.248887 (E_RNA) where: Base-Base interactions energy: -542.558 where: short stacking energy: -213.830 Base-Backbone interact. energy: -0.375 local terms energy: -263.316160 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -60.519 flat angles C4'-P-C4' energy: -61.751 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -652.170356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.170356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.688865 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -180.109 Base-Backbone interact. energy: 0.651 local terms energy: -228.310157 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 11.519 (S_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: 88 Temperature: 0.900000 Total energy: -1108.446113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.446113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.074713 (E_RNA) where: Base-Base interactions energy: -780.406 where: short stacking energy: -325.061 Base-Backbone interact. energy: -0.971 local terms energy: -327.697772 where: bonds (distance) C4'-P energy: -61.917 bonds (distance) P-C4' energy: -60.940 flat angles C4'-P-C4' energy: -70.182 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -85.894 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: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1117.204362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.204362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.163476 (E_RNA) where: Base-Base interactions energy: -799.467 where: short stacking energy: -353.710 Base-Backbone interact. energy: -2.789 local terms energy: -315.907004 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -60.886 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -94.443 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: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1034.254222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.254222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.032637 (E_RNA) where: Base-Base interactions energy: -712.844 where: short stacking energy: -309.241 Base-Backbone interact. energy: -0.772 local terms energy: -322.416529 where: bonds (distance) C4'-P energy: -62.126 bonds (distance) P-C4' energy: -55.123 flat angles C4'-P-C4' energy: -72.174 flat angles P-C4'-P energy: -49.127 tors. eta vs tors. theta energy: -83.867 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: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -998.843158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.843158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.420490 (E_RNA) where: Base-Base interactions energy: -690.814 where: short stacking energy: -307.591 Base-Backbone interact. energy: 0.053 local terms energy: -308.659597 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -85.349 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: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -941.416760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.416760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.077814 (E_RNA) where: Base-Base interactions energy: -647.861 where: short stacking energy: -284.997 Base-Backbone interact. energy: -1.364 local terms energy: -292.853022 where: bonds (distance) C4'-P energy: -57.874 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -64.158 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -75.734 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -892.645683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.645683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.495447 (E_RNA) where: Base-Base interactions energy: -624.220 where: short stacking energy: -280.389 Base-Backbone interact. energy: -0.700 local terms energy: -268.574693 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -67.466 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -79.219 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -923.016315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.016315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.601207 (E_RNA) where: Base-Base interactions energy: -627.425 where: short stacking energy: -287.378 Base-Backbone interact. energy: -1.432 local terms energy: -294.743997 where: bonds (distance) C4'-P energy: -59.987 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -87.093 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: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -854.043739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.043739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.638447 (E_RNA) where: Base-Base interactions energy: -594.176 where: short stacking energy: -251.203 Base-Backbone interact. energy: 1.327 local terms energy: -261.789166 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -62.262 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -67.889 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -806.285133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.285133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.081117 (E_RNA) where: Base-Base interactions energy: -557.755 where: short stacking energy: -237.752 Base-Backbone interact. energy: 1.083 local terms energy: -250.408410 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -58.884 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -640.256341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.256341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.168318 (E_RNA) where: Base-Base interactions energy: -445.285 where: short stacking energy: -193.609 Base-Backbone interact. energy: -1.383 local terms energy: -205.500680 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 11.912 (S_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: 89 Temperature: 0.900000 Total energy: -1132.986648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.986648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.158609 (E_RNA) where: Base-Base interactions energy: -785.212 where: short stacking energy: -346.680 Base-Backbone interact. energy: -0.979 local terms energy: -346.967616 where: bonds (distance) C4'-P energy: -62.931 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -73.355 flat angles P-C4'-P energy: -54.066 tors. eta vs tors. theta energy: -97.470 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1107.684418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.684418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.622953 (E_RNA) where: Base-Base interactions energy: -779.779 where: short stacking energy: -333.734 Base-Backbone interact. energy: -1.021 local terms energy: -327.822968 where: bonds (distance) C4'-P energy: -61.736 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -91.432 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1041.135730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.135730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.588353 (E_RNA) where: Base-Base interactions energy: -716.175 where: short stacking energy: -315.834 Base-Backbone interact. energy: -0.626 local terms energy: -327.787353 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -71.475 flat angles P-C4'-P energy: -53.665 tors. eta vs tors. theta energy: -89.982 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -998.300727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.300727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.850395 (E_RNA) where: Base-Base interactions energy: -703.275 where: short stacking energy: -316.314 Base-Backbone interact. energy: -1.214 local terms energy: -294.361045 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -64.307 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -91.012 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: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -946.097544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.097544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.541359 (E_RNA) where: Base-Base interactions energy: -650.858 where: short stacking energy: -302.218 Base-Backbone interact. energy: -0.110 local terms energy: -295.573091 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -69.439 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -75.620 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: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -917.787645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.787645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.737537 (E_RNA) where: Base-Base interactions energy: -637.137 where: short stacking energy: -290.474 Base-Backbone interact. energy: -2.218 local terms energy: -279.382395 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -76.906 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: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -876.886597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.886597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.375651 (E_RNA) where: Base-Base interactions energy: -602.869 where: short stacking energy: -262.914 Base-Backbone interact. energy: -0.670 local terms energy: -273.837318 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -60.509 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -71.027 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: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -823.916326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.916326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.323244 (E_RNA) where: Base-Base interactions energy: -554.803 where: short stacking energy: -233.764 Base-Backbone interact. energy: -0.984 local terms energy: -268.535777 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -61.315 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -845.202831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.202831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.718160 (E_RNA) where: Base-Base interactions energy: -600.098 where: short stacking energy: -247.292 Base-Backbone interact. energy: -2.622 local terms energy: -242.998029 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -65.067 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -661.371238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.371238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.654976 (E_RNA) where: Base-Base interactions energy: -466.706 where: short stacking energy: -194.564 Base-Backbone interact. energy: -2.768 local terms energy: -204.181051 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 12.284 (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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1143.505181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.505181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.707687 (E_RNA) where: Base-Base interactions energy: -822.880 where: short stacking energy: -352.263 Base-Backbone interact. energy: -3.324 local terms energy: -317.503615 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -62.882 flat angles C4'-P-C4' energy: -67.952 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -92.478 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: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1098.785005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.785005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.396209 (E_RNA) where: Base-Base interactions energy: -779.473 where: short stacking energy: -316.380 Base-Backbone interact. energy: -2.789 local terms energy: -317.134462 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -70.737 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -88.702 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: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1021.468627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.468627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.453658 (E_RNA) where: Base-Base interactions energy: -719.645 where: short stacking energy: -323.352 Base-Backbone interact. energy: 1.708 local terms energy: -308.516966 where: bonds (distance) C4'-P energy: -59.621 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -72.498 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -83.494 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -982.980705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.980705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.362826 (E_RNA) where: Base-Base interactions energy: -677.560 where: short stacking energy: -309.301 Base-Backbone interact. energy: -1.522 local terms energy: -304.281197 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -93.111 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -948.989967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.989967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.452230 (E_RNA) where: Base-Base interactions energy: -636.361 where: short stacking energy: -300.272 Base-Backbone interact. energy: 2.994 local terms energy: -316.085232 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -67.678 flat angles P-C4'-P energy: -46.751 tors. eta vs tors. theta energy: -83.718 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -929.361611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.361611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.857703 (E_RNA) where: Base-Base interactions energy: -636.609 where: short stacking energy: -270.921 Base-Backbone interact. energy: -0.166 local terms energy: -293.082084 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -64.780 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -72.000 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -868.348237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.348237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.843099 (E_RNA) where: Base-Base interactions energy: -593.274 where: short stacking energy: -244.131 Base-Backbone interact. energy: 0.623 local terms energy: -276.192517 where: bonds (distance) C4'-P energy: -58.931 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -58.551 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -841.226184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.226184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.771702 (E_RNA) where: Base-Base interactions energy: -593.579 where: short stacking energy: -245.332 Base-Backbone interact. energy: -0.812 local terms energy: -248.380953 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -840.152098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.152098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.351675 (E_RNA) where: Base-Base interactions energy: -577.515 where: short stacking energy: -261.544 Base-Backbone interact. energy: -2.640 local terms energy: -263.196783 where: bonds (distance) C4'-P energy: -56.110 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -70.538 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -692.656496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.656496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.918358 (E_RNA) where: Base-Base interactions energy: -479.189 where: short stacking energy: -182.875 Base-Backbone interact. energy: -1.212 local terms energy: -213.516886 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1123.036839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.036839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.800005 (E_RNA) where: Base-Base interactions energy: -779.354 where: short stacking energy: -342.506 Base-Backbone interact. energy: -1.819 local terms energy: -342.627381 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -63.107 flat angles C4'-P-C4' energy: -76.237 flat angles P-C4'-P energy: -50.859 tors. eta vs tors. theta energy: -91.644 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1060.799332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.799332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.935965 (E_RNA) where: Base-Base interactions energy: -736.738 where: short stacking energy: -324.241 Base-Backbone interact. energy: -1.231 local terms energy: -326.967339 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -69.732 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -85.073 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1064.214060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.214060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.657440 (E_RNA) where: Base-Base interactions energy: -744.362 where: short stacking energy: -312.760 Base-Backbone interact. energy: -0.962 local terms energy: -319.333934 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -79.437 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -82.987 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -993.083426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.083426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.570431 (E_RNA) where: Base-Base interactions energy: -674.330 where: short stacking energy: -295.135 Base-Backbone interact. energy: 1.303 local terms energy: -320.542909 where: bonds (distance) C4'-P energy: -63.560 bonds (distance) P-C4' energy: -64.739 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -85.272 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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -959.812941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.812941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.679153 (E_RNA) where: Base-Base interactions energy: -662.910 where: short stacking energy: -299.889 Base-Backbone interact. energy: 1.350 local terms energy: -299.119172 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -82.781 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: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -923.639571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.639571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.808675 (E_RNA) where: Base-Base interactions energy: -641.694 where: short stacking energy: -283.797 Base-Backbone interact. energy: 1.635 local terms energy: -284.749810 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -79.859 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -887.063580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.063580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.893929 (E_RNA) where: Base-Base interactions energy: -603.269 where: short stacking energy: -268.944 Base-Backbone interact. energy: 2.708 local terms energy: -287.333335 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -65.131 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -84.839 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -846.818481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.818481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.267457 (E_RNA) where: Base-Base interactions energy: -573.664 where: short stacking energy: -240.758 Base-Backbone interact. energy: -0.494 local terms energy: -275.109605 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -59.966 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: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -822.091133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.091133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.699283 (E_RNA) where: Base-Base interactions energy: -572.405 where: short stacking energy: -232.545 Base-Backbone interact. energy: -1.115 local terms energy: -249.179505 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -64.236 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -710.329595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.329595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.301624 (E_RNA) where: Base-Base interactions energy: -485.901 where: short stacking energy: -198.550 Base-Backbone interact. energy: -2.151 local terms energy: -223.250475 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -48.901 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: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1123.271646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.271646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.431667 (E_RNA) where: Base-Base interactions energy: -785.189 where: short stacking energy: -342.033 Base-Backbone interact. energy: 1.725 local terms energy: -340.967005 where: bonds (distance) C4'-P energy: -68.515 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -77.759 flat angles P-C4'-P energy: -47.067 tors. eta vs tors. theta energy: -91.946 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1059.492497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.492497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.302927 (E_RNA) where: Base-Base interactions energy: -738.441 where: short stacking energy: -331.527 Base-Backbone interact. energy: 2.967 local terms energy: -328.829381 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -48.782 tors. eta vs tors. theta energy: -87.682 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: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1063.549316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.549316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.949295 (E_RNA) where: Base-Base interactions energy: -738.653 where: short stacking energy: -325.136 Base-Backbone interact. energy: 1.902 local terms energy: -327.198400 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -67.158 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -92.218 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1000.894096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.894096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.395852 (E_RNA) where: Base-Base interactions energy: -681.398 where: short stacking energy: -301.347 Base-Backbone interact. energy: -1.376 local terms energy: -318.621819 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -63.969 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -82.823 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: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -943.563899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.563899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.483713 (E_RNA) where: Base-Base interactions energy: -648.843 where: short stacking energy: -298.979 Base-Backbone interact. energy: 1.418 local terms energy: -297.059043 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -64.130 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -84.495 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -901.690045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.690045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.112439 (E_RNA) where: Base-Base interactions energy: -626.711 where: short stacking energy: -270.901 Base-Backbone interact. energy: -2.655 local terms energy: -272.746350 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -69.173 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -888.041100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.041100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.685079 (E_RNA) where: Base-Base interactions energy: -616.575 where: short stacking energy: -267.341 Base-Backbone interact. energy: -0.840 local terms energy: -271.269881 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -71.201 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -841.913689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.913689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.857547 (E_RNA) where: Base-Base interactions energy: -589.080 where: short stacking energy: -252.200 Base-Backbone interact. energy: -1.925 local terms energy: -252.852948 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -70.384 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -829.630974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.630974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.358212 (E_RNA) where: Base-Base interactions energy: -561.727 where: short stacking energy: -247.119 Base-Backbone interact. energy: -1.432 local terms energy: -267.199343 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -726.800896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.800896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.266797 (E_RNA) where: Base-Base interactions energy: -516.458 where: short stacking energy: -209.382 Base-Backbone interact. energy: -1.021 local terms energy: -219.787700 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 10.466 (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: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1138.693640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.693640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.837122 (E_RNA) where: Base-Base interactions energy: -805.467 where: short stacking energy: -347.687 Base-Backbone interact. energy: -2.621 local terms energy: -330.748933 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -72.464 flat angles P-C4'-P energy: -51.433 tors. eta vs tors. theta energy: -92.874 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1082.001659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.001659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.396998 (E_RNA) where: Base-Base interactions energy: -749.437 where: short stacking energy: -329.761 Base-Backbone interact. energy: -0.591 local terms energy: -332.369870 where: bonds (distance) C4'-P energy: -63.378 bonds (distance) P-C4' energy: -60.181 flat angles C4'-P-C4' energy: -77.891 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -89.372 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1072.878196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.878196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.703295 (E_RNA) where: Base-Base interactions energy: -738.375 where: short stacking energy: -327.840 Base-Backbone interact. energy: 1.781 local terms energy: -338.109309 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -71.843 flat angles C4'-P-C4' energy: -72.400 flat angles P-C4'-P energy: -51.692 tors. eta vs tors. theta energy: -87.208 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -982.589499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.589499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.358526 (E_RNA) where: Base-Base interactions energy: -684.372 where: short stacking energy: -306.100 Base-Backbone interact. energy: 1.462 local terms energy: -300.448405 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -64.471 flat angles P-C4'-P energy: -47.047 tors. eta vs tors. theta energy: -89.342 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: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -936.443402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.443402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.478905 (E_RNA) where: Base-Base interactions energy: -641.359 where: short stacking energy: -282.526 Base-Backbone interact. energy: -0.919 local terms energy: -295.200700 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -67.159 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -80.231 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -870.272858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.272858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.935657 (E_RNA) where: Base-Base interactions energy: -596.379 where: short stacking energy: -257.360 Base-Backbone interact. energy: -1.469 local terms energy: -275.087270 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -50.801 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -883.092415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.092415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.492921 (E_RNA) where: Base-Base interactions energy: -617.730 where: short stacking energy: -271.705 Base-Backbone interact. energy: -0.978 local terms energy: -265.784833 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -70.654 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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -837.449871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.449871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.303490 (E_RNA) where: Base-Base interactions energy: -576.264 where: short stacking energy: -247.661 Base-Backbone interact. energy: 0.761 local terms energy: -262.800533 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -70.124 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: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -824.366779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.366779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.880870 (E_RNA) where: Base-Base interactions energy: -562.524 where: short stacking energy: -233.750 Base-Backbone interact. energy: -2.286 local terms energy: -260.070812 where: bonds (distance) C4'-P energy: -57.347 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -733.051027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.051027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.355250 (E_RNA) where: Base-Base interactions energy: -522.777 where: short stacking energy: -213.555 Base-Backbone interact. energy: 0.122 local terms energy: -211.700155 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1125.276675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.276675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.840751 (E_RNA) where: Base-Base interactions energy: -803.047 where: short stacking energy: -348.011 Base-Backbone interact. energy: -1.953 local terms energy: -320.840372 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -70.299 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -90.686 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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1063.942892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.942892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.243336 (E_RNA) where: Base-Base interactions energy: -754.986 where: short stacking energy: -330.265 Base-Backbone interact. energy: -0.412 local terms energy: -308.845137 where: bonds (distance) C4'-P energy: -59.634 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -68.033 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -82.945 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1050.793511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.793511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.536521 (E_RNA) where: Base-Base interactions energy: -727.195 where: short stacking energy: -316.089 Base-Backbone interact. energy: 0.936 local terms energy: -325.277772 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -75.284 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -88.156 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -969.344089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.344089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.518302 (E_RNA) where: Base-Base interactions energy: -669.560 where: short stacking energy: -289.388 Base-Backbone interact. energy: -0.548 local terms energy: -299.410369 where: bonds (distance) C4'-P energy: -59.095 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -46.434 tors. eta vs tors. theta energy: -79.241 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -941.282954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.282954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.515379 (E_RNA) where: Base-Base interactions energy: -654.134 where: short stacking energy: -291.433 Base-Backbone interact. energy: -1.368 local terms energy: -287.013901 where: bonds (distance) C4'-P energy: -59.652 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -52.020 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -917.954209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.954209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.014214 (E_RNA) where: Base-Base interactions energy: -635.421 where: short stacking energy: -262.020 Base-Backbone interact. energy: -1.741 local terms energy: -282.852829 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -60.619 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -75.700 Dist. restrs. and SS energy: 2.060 (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: 94 Temperature: 1.200000 Total energy: -887.914108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.914108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.448314 (E_RNA) where: Base-Base interactions energy: -606.856 where: short stacking energy: -281.599 Base-Backbone interact. energy: -2.741 local terms energy: -278.851261 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -56.035 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -80.917 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: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -846.616372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.616372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.888449 (E_RNA) where: Base-Base interactions energy: -587.874 where: short stacking energy: -258.065 Base-Backbone interact. energy: 1.596 local terms energy: -260.610387 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -63.925 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -830.134812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.134812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.890290 (E_RNA) where: Base-Base interactions energy: -575.501 where: short stacking energy: -245.883 Base-Backbone interact. energy: 7.099 local terms energy: -262.488659 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -730.203140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.203140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.565958 (E_RNA) where: Base-Base interactions energy: -518.910 where: short stacking energy: -202.705 Base-Backbone interact. energy: 0.685 local terms energy: -215.340711 where: bonds (distance) C4'-P energy: -57.066 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -41.294 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1121.965100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.965100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.878471 (E_RNA) where: Base-Base interactions energy: -777.875 where: short stacking energy: -320.668 Base-Backbone interact. energy: -3.315 local terms energy: -341.688783 where: bonds (distance) C4'-P energy: -65.950 bonds (distance) P-C4' energy: -67.513 flat angles C4'-P-C4' energy: -70.282 flat angles P-C4'-P energy: -52.997 tors. eta vs tors. theta energy: -84.948 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1075.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.505186 (E_RNA) where: Base-Base interactions energy: -751.186 where: short stacking energy: -332.516 Base-Backbone interact. energy: -0.951 local terms energy: -327.368545 where: bonds (distance) C4'-P energy: -59.238 bonds (distance) P-C4' energy: -61.595 flat angles C4'-P-C4' energy: -75.524 flat angles P-C4'-P energy: -48.139 tors. eta vs tors. theta energy: -82.873 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1081.012035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.012035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.529168 (E_RNA) where: Base-Base interactions energy: -755.933 where: short stacking energy: -329.944 Base-Backbone interact. energy: -0.719 local terms energy: -324.876743 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -65.936 flat angles C4'-P-C4' energy: -66.184 flat angles P-C4'-P energy: -44.500 tors. eta vs tors. theta energy: -90.767 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -953.527739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.527739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.197029 (E_RNA) where: Base-Base interactions energy: -654.810 where: short stacking energy: -294.817 Base-Backbone interact. energy: -0.910 local terms energy: -298.476689 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -61.681 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -78.098 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -951.118547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.118547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.183199 (E_RNA) where: Base-Base interactions energy: -664.423 where: short stacking energy: -313.010 Base-Backbone interact. energy: -0.439 local terms energy: -287.321514 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -89.996 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -917.917122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.917122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.592488 (E_RNA) where: Base-Base interactions energy: -636.036 where: short stacking energy: -268.948 Base-Backbone interact. energy: -0.242 local terms energy: -282.314348 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -73.861 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -894.364178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.364178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.978716 (E_RNA) where: Base-Base interactions energy: -618.851 where: short stacking energy: -279.393 Base-Backbone interact. energy: -0.670 local terms energy: -275.457140 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -76.157 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -832.647616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.647616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.245423 (E_RNA) where: Base-Base interactions energy: -574.724 where: short stacking energy: -237.828 Base-Backbone interact. energy: 0.065 local terms energy: -259.586848 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -66.551 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -819.563382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.563382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.690202 (E_RNA) where: Base-Base interactions energy: -570.539 where: short stacking energy: -237.655 Base-Backbone interact. energy: -1.365 local terms energy: -248.786360 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -55.989 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: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -732.034693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.034693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.807400 (E_RNA) where: Base-Base interactions energy: -528.890 where: short stacking energy: -213.124 Base-Backbone interact. energy: 4.644 local terms energy: -208.561577 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1125.021836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.021836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.766634 (E_RNA) where: Base-Base interactions energy: -803.970 where: short stacking energy: -344.609 Base-Backbone interact. energy: -1.068 local terms energy: -320.728711 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -57.152 tors. eta vs tors. theta energy: -90.283 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1060.764566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.764566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.031382 (E_RNA) where: Base-Base interactions energy: -742.513 where: short stacking energy: -318.932 Base-Backbone interact. energy: -1.355 local terms energy: -318.162880 where: bonds (distance) C4'-P energy: -65.329 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -66.483 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -75.523 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1090.146327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.146327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.709406 (E_RNA) where: Base-Base interactions energy: -759.380 where: short stacking energy: -335.427 Base-Backbone interact. energy: -0.651 local terms energy: -330.678055 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -67.018 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -93.310 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -961.624823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.624823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.153335 (E_RNA) where: Base-Base interactions energy: -660.747 where: short stacking energy: -299.513 Base-Backbone interact. energy: -1.772 local terms energy: -299.634341 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -67.439 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -83.229 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -954.808818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.808818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.961393 (E_RNA) where: Base-Base interactions energy: -654.241 where: short stacking energy: -280.985 Base-Backbone interact. energy: 0.819 local terms energy: -301.538951 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -63.090 flat angles C4'-P-C4' energy: -63.864 flat angles P-C4'-P energy: -46.267 tors. eta vs tors. theta energy: -74.646 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -904.047812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.047812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.764815 (E_RNA) where: Base-Base interactions energy: -616.941 where: short stacking energy: -262.893 Base-Backbone interact. energy: 0.875 local terms energy: -288.699545 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -69.941 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -885.052721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.052721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.504732 (E_RNA) where: Base-Base interactions energy: -616.950 where: short stacking energy: -274.504 Base-Backbone interact. energy: -1.146 local terms energy: -267.409229 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -71.283 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -833.065563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.065563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.139447 (E_RNA) where: Base-Base interactions energy: -561.094 where: short stacking energy: -233.995 Base-Backbone interact. energy: -2.479 local terms energy: -271.566112 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -53.964 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: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -810.529969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.529969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.159770 (E_RNA) where: Base-Base interactions energy: -544.771 where: short stacking energy: -233.749 Base-Backbone interact. energy: 0.054 local terms energy: -266.442710 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -62.798 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -63.406 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -740.352095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.352095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.050780 (E_RNA) where: Base-Base interactions energy: -500.910 where: short stacking energy: -208.399 Base-Backbone interact. energy: -1.891 local terms energy: -242.249792 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1131.615930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.615930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.790599 (E_RNA) where: Base-Base interactions energy: -791.320 where: short stacking energy: -327.746 Base-Backbone interact. energy: -1.479 local terms energy: -338.991550 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -69.248 flat angles C4'-P-C4' energy: -76.531 flat angles P-C4'-P energy: -48.963 tors. eta vs tors. theta energy: -93.674 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1107.104745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.104745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.362381 (E_RNA) where: Base-Base interactions energy: -771.041 where: short stacking energy: -326.141 Base-Backbone interact. energy: -2.365 local terms energy: -333.956621 where: bonds (distance) C4'-P energy: -57.447 bonds (distance) P-C4' energy: -56.802 flat angles C4'-P-C4' energy: -77.942 flat angles P-C4'-P energy: -46.941 tors. eta vs tors. theta energy: -94.825 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: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1036.645277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.645277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.101953 (E_RNA) where: Base-Base interactions energy: -716.790 where: short stacking energy: -310.081 Base-Backbone interact. energy: 0.639 local terms energy: -321.951508 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -67.085 flat angles C4'-P-C4' energy: -70.835 flat angles P-C4'-P energy: -47.680 tors. eta vs tors. theta energy: -81.903 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: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -955.263779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.263779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.306486 (E_RNA) where: Base-Base interactions energy: -667.831 where: short stacking energy: -285.909 Base-Backbone interact. energy: -1.285 local terms energy: -287.189995 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -70.039 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -909.021720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.021720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.508939 (E_RNA) where: Base-Base interactions energy: -616.898 where: short stacking energy: -277.962 Base-Backbone interact. energy: -0.072 local terms energy: -292.538937 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -62.842 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -79.470 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: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -914.425488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.425488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.706259 (E_RNA) where: Base-Base interactions energy: -614.845 where: short stacking energy: -260.455 Base-Backbone interact. energy: -0.705 local terms energy: -300.157033 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -63.771 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -74.761 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -867.586448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.586448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.750311 (E_RNA) where: Base-Base interactions energy: -586.687 where: short stacking energy: -264.227 Base-Backbone interact. energy: 0.121 local terms energy: -282.184642 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -80.272 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: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -840.285058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.285058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.424724 (E_RNA) where: Base-Base interactions energy: -583.050 where: short stacking energy: -249.327 Base-Backbone interact. energy: 0.119 local terms energy: -258.494481 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -71.909 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -814.825774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.825774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.706806 (E_RNA) where: Base-Base interactions energy: -554.201 where: short stacking energy: -240.854 Base-Backbone interact. energy: 2.995 local terms energy: -264.501209 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -762.184203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.184203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.915995 (E_RNA) where: Base-Base interactions energy: -529.210 where: short stacking energy: -216.998 Base-Backbone interact. energy: -0.516 local terms energy: -235.189742 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -57.202 Dist. restrs. and SS energy: 2.732 (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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1134.633489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.633489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.026048 (E_RNA) where: Base-Base interactions energy: -795.845 where: short stacking energy: -330.329 Base-Backbone interact. energy: -1.788 local terms energy: -337.393084 where: bonds (distance) C4'-P energy: -67.911 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -72.317 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -84.596 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: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1093.425968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.425968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.816238 (E_RNA) where: Base-Base interactions energy: -757.451 where: short stacking energy: -340.908 Base-Backbone interact. energy: -1.668 local terms energy: -334.696691 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -69.502 flat angles C4'-P-C4' energy: -75.262 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -88.535 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1049.716279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.716279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.648841 (E_RNA) where: Base-Base interactions energy: -726.085 where: short stacking energy: -317.989 Base-Backbone interact. energy: -0.053 local terms energy: -327.510244 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -40.954 tors. eta vs tors. theta energy: -85.664 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -956.560351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.560351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.193488 (E_RNA) where: Base-Base interactions energy: -640.189 where: short stacking energy: -277.499 Base-Backbone interact. energy: 2.631 local terms energy: -319.635404 where: bonds (distance) C4'-P energy: -62.622 bonds (distance) P-C4' energy: -62.566 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -86.399 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: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -935.595141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.595141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.290772 (E_RNA) where: Base-Base interactions energy: -634.573 where: short stacking energy: -270.946 Base-Backbone interact. energy: -0.098 local terms energy: -301.619848 where: bonds (distance) C4'-P energy: -62.599 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -63.274 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -74.960 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -890.605483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.605483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.156137 (E_RNA) where: Base-Base interactions energy: -603.188 where: short stacking energy: -246.637 Base-Backbone interact. energy: -0.384 local terms energy: -287.584609 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -70.601 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: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -874.536771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.536771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.347097 (E_RNA) where: Base-Base interactions energy: -612.206 where: short stacking energy: -251.674 Base-Backbone interact. energy: -0.602 local terms energy: -262.539048 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -67.448 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: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -822.335547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.335547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.948584 (E_RNA) where: Base-Base interactions energy: -562.862 where: short stacking energy: -236.081 Base-Backbone interact. energy: -1.094 local terms energy: -258.992458 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -53.659 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -815.992009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.992009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.352019 (E_RNA) where: Base-Base interactions energy: -579.161 where: short stacking energy: -252.314 Base-Backbone interact. energy: -0.219 local terms energy: -237.971421 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -65.436 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -786.189178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.189178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.320051 (E_RNA) where: Base-Base interactions energy: -540.430 where: short stacking energy: -214.338 Base-Backbone interact. energy: -1.012 local terms energy: -245.877816 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -63.150 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1115.017561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.017561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.405314 (E_RNA) where: Base-Base interactions energy: -786.126 where: short stacking energy: -335.662 Base-Backbone interact. energy: -2.891 local terms energy: -326.389204 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -62.943 flat angles C4'-P-C4' energy: -67.530 flat angles P-C4'-P energy: -47.847 tors. eta vs tors. theta energy: -94.167 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1073.437276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.437276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.620764 (E_RNA) where: Base-Base interactions energy: -738.441 where: short stacking energy: -309.476 Base-Backbone interact. energy: 1.298 local terms energy: -337.477844 where: bonds (distance) C4'-P energy: -62.666 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -77.792 flat angles P-C4'-P energy: -50.570 tors. eta vs tors. theta energy: -85.538 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: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1081.096896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.096896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.739643 (E_RNA) where: Base-Base interactions energy: -770.746 where: short stacking energy: -325.149 Base-Backbone interact. energy: -1.583 local terms energy: -309.410997 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -64.604 flat angles P-C4'-P energy: -49.236 tors. eta vs tors. theta energy: -90.747 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: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -987.708002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.708002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.362421 (E_RNA) where: Base-Base interactions energy: -681.568 where: short stacking energy: -307.079 Base-Backbone interact. energy: -0.393 local terms energy: -306.401940 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -59.916 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -88.000 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: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -947.579254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.579254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.988958 (E_RNA) where: Base-Base interactions energy: -639.019 where: short stacking energy: -284.135 Base-Backbone interact. energy: -2.201 local terms energy: -306.768507 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -68.616 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -78.836 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: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -918.515962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.515962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.620024 (E_RNA) where: Base-Base interactions energy: -625.317 where: short stacking energy: -266.561 Base-Backbone interact. energy: 0.949 local terms energy: -295.251969 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -65.496 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -72.019 Dist. restrs. and SS energy: 1.104 (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: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -878.658125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.658125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.431112 (E_RNA) where: Base-Base interactions energy: -619.469 where: short stacking energy: -257.517 Base-Backbone interact. energy: -1.271 local terms energy: -258.690573 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -61.255 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -73.234 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -850.936821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.936821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.259611 (E_RNA) where: Base-Base interactions energy: -581.539 where: short stacking energy: -251.643 Base-Backbone interact. energy: -1.434 local terms energy: -268.286485 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -71.456 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -833.350672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.350672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.673894 (E_RNA) where: Base-Base interactions energy: -565.070 where: short stacking energy: -232.013 Base-Backbone interact. energy: -1.286 local terms energy: -269.318075 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -66.354 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -797.780479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.780479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.947996 (E_RNA) where: Base-Base interactions energy: -542.454 where: short stacking energy: -213.170 Base-Backbone interact. energy: -0.496 local terms energy: -256.998125 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -66.365 Dist. restrs. and SS energy: 2.168 (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: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1109.320980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.320980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.854142 (E_RNA) where: Base-Base interactions energy: -785.465 where: short stacking energy: -347.223 Base-Backbone interact. energy: -0.273 local terms energy: -324.115335 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -69.415 flat angles P-C4'-P energy: -47.392 tors. eta vs tors. theta energy: -89.380 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: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1068.293525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.293525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.881704 (E_RNA) where: Base-Base interactions energy: -747.913 where: short stacking energy: -321.879 Base-Backbone interact. energy: -2.738 local terms energy: -323.230625 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -62.444 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -55.043 tors. eta vs tors. theta energy: -87.169 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1089.148708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.148708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.734601 (E_RNA) where: Base-Base interactions energy: -775.716 where: short stacking energy: -322.552 Base-Backbone interact. energy: 0.087 local terms energy: -314.105087 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -66.681 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -83.471 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: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -990.566357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.566357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.740991 (E_RNA) where: Base-Base interactions energy: -682.628 where: short stacking energy: -307.287 Base-Backbone interact. energy: -1.084 local terms energy: -308.028646 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -70.316 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -95.729 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: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -943.306388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.306388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.153539 (E_RNA) where: Base-Base interactions energy: -661.970 where: short stacking energy: -288.679 Base-Backbone interact. energy: 0.620 local terms energy: -282.803963 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -61.048 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -74.701 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: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -917.263305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.263305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.246046 (E_RNA) where: Base-Base interactions energy: -629.737 where: short stacking energy: -269.545 Base-Backbone interact. energy: -1.667 local terms energy: -286.841619 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -61.305 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -77.614 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -869.005526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.005526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.198596 (E_RNA) where: Base-Base interactions energy: -606.124 where: short stacking energy: -253.440 Base-Backbone interact. energy: 1.248 local terms energy: -268.322165 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -58.519 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: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -821.606172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.568572 (E_RNA) where: Base-Base interactions energy: -574.966 where: short stacking energy: -252.502 Base-Backbone interact. energy: 1.802 local terms energy: -249.404748 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -68.416 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: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -830.064685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.064685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.414086 (E_RNA) where: Base-Base interactions energy: -567.844 where: short stacking energy: -240.711 Base-Backbone interact. energy: -0.472 local terms energy: -262.098934 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -57.080 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -794.192774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.192774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.570179 (E_RNA) where: Base-Base interactions energy: -569.191 where: short stacking energy: -234.639 Base-Backbone interact. energy: 5.673 local terms energy: -231.052211 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -57.005 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1134.203995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.203995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.006297 (E_RNA) where: Base-Base interactions energy: -797.269 where: short stacking energy: -340.248 Base-Backbone interact. energy: 0.591 local terms energy: -338.328271 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -66.999 flat angles C4'-P-C4' energy: -73.284 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -95.019 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1113.043860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.043860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.728258 (E_RNA) where: Base-Base interactions energy: -785.135 where: short stacking energy: -334.826 Base-Backbone interact. energy: -1.933 local terms energy: -326.660749 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -89.489 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: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1047.967120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.967120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.297130 (E_RNA) where: Base-Base interactions energy: -739.161 where: short stacking energy: -302.432 Base-Backbone interact. energy: -0.509 local terms energy: -309.627435 where: bonds (distance) C4'-P energy: -57.356 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -85.273 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: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -979.578727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.578727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.637820 (E_RNA) where: Base-Base interactions energy: -678.296 where: short stacking energy: -295.872 Base-Backbone interact. energy: -3.999 local terms energy: -298.343053 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -70.931 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -79.121 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: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -947.490074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.490074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.888546 (E_RNA) where: Base-Base interactions energy: -659.429 where: short stacking energy: -275.983 Base-Backbone interact. energy: -0.222 local terms energy: -288.237670 where: bonds (distance) C4'-P energy: -61.405 bonds (distance) P-C4' energy: -61.551 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -71.878 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -909.044758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.044758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.076459 (E_RNA) where: Base-Base interactions energy: -642.406 where: short stacking energy: -265.637 Base-Backbone interact. energy: 5.869 local terms energy: -277.539956 where: bonds (distance) C4'-P energy: -53.986 bonds (distance) P-C4' energy: -61.551 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -72.931 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -900.667809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.667809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.781048 (E_RNA) where: Base-Base interactions energy: -624.283 where: short stacking energy: -265.161 Base-Backbone interact. energy: -2.854 local terms energy: -274.644053 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -73.944 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -845.743178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.743178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.455342 (E_RNA) where: Base-Base interactions energy: -585.258 where: short stacking energy: -261.081 Base-Backbone interact. energy: -1.132 local terms energy: -260.065043 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -63.890 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -815.563293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.563293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.009900 (E_RNA) where: Base-Base interactions energy: -564.537 where: short stacking energy: -233.555 Base-Backbone interact. energy: -1.262 local terms energy: -250.210969 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -799.373306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.373306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.830854 (E_RNA) where: Base-Base interactions energy: -559.340 where: short stacking energy: -226.719 Base-Backbone interact. energy: 0.420 local terms energy: -243.911133 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -55.695 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1116.723290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.723290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.725208 (E_RNA) where: Base-Base interactions energy: -797.189 where: short stacking energy: -335.077 Base-Backbone interact. energy: 0.206 local terms energy: -320.742179 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -75.641 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -85.730 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1109.059289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.059289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.794694 (E_RNA) where: Base-Base interactions energy: -773.151 where: short stacking energy: -318.263 Base-Backbone interact. energy: -3.173 local terms energy: -333.469852 where: bonds (distance) C4'-P energy: -63.115 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -52.074 tors. eta vs tors. theta energy: -86.183 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: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1051.065569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.065569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.148962 (E_RNA) where: Base-Base interactions energy: -724.576 where: short stacking energy: -322.357 Base-Backbone interact. energy: -1.077 local terms energy: -326.495899 where: bonds (distance) C4'-P energy: -60.113 bonds (distance) P-C4' energy: -63.014 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -91.247 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: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -986.362120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.362120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.572716 (E_RNA) where: Base-Base interactions energy: -665.971 where: short stacking energy: -306.083 Base-Backbone interact. energy: -1.792 local terms energy: -318.809308 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -73.044 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -82.421 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -965.057677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.057677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.403072 (E_RNA) where: Base-Base interactions energy: -656.948 where: short stacking energy: -287.150 Base-Backbone interact. energy: 0.749 local terms energy: -311.204130 where: bonds (distance) C4'-P energy: -58.515 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -63.168 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -89.477 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -961.409716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.409716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.832536 (E_RNA) where: Base-Base interactions energy: -672.760 where: short stacking energy: -298.749 Base-Backbone interact. energy: -1.511 local terms energy: -287.561681 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -879.852978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.852978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.894017 (E_RNA) where: Base-Base interactions energy: -619.514 where: short stacking energy: -272.680 Base-Backbone interact. energy: 2.726 local terms energy: -264.105297 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -60.149 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -76.327 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: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -844.839769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.839769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.017446 (E_RNA) where: Base-Base interactions energy: -584.136 where: short stacking energy: -261.705 Base-Backbone interact. energy: 1.299 local terms energy: -264.180727 where: bonds (distance) C4'-P energy: -56.723 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -72.980 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: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -847.865399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.865399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.093991 (E_RNA) where: Base-Base interactions energy: -573.761 where: short stacking energy: -243.282 Base-Backbone interact. energy: -0.404 local terms energy: -274.929531 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -68.950 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: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -779.852106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.852106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.479493 (E_RNA) where: Base-Base interactions energy: -531.901 where: short stacking energy: -233.680 Base-Backbone interact. energy: -1.630 local terms energy: -246.949166 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1125.409777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.409777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.022495 (E_RNA) where: Base-Base interactions energy: -798.504 where: short stacking energy: -323.203 Base-Backbone interact. energy: -0.689 local terms energy: -326.829979 where: bonds (distance) C4'-P energy: -66.927 bonds (distance) P-C4' energy: -61.496 flat angles C4'-P-C4' energy: -71.487 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -82.955 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1122.138320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.138320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.891493 (E_RNA) where: Base-Base interactions energy: -787.195 where: short stacking energy: -325.542 Base-Backbone interact. energy: -1.669 local terms energy: -334.028032 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -63.388 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -49.132 tors. eta vs tors. theta energy: -93.978 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1039.135207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.135207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.311667 (E_RNA) where: Base-Base interactions energy: -721.413 where: short stacking energy: -313.086 Base-Backbone interact. energy: -0.589 local terms energy: -318.309548 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -66.721 flat angles P-C4'-P energy: -53.121 tors. eta vs tors. theta energy: -85.981 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -958.131299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.131299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.493405 (E_RNA) where: Base-Base interactions energy: -648.331 where: short stacking energy: -291.218 Base-Backbone interact. energy: -1.782 local terms energy: -308.380484 where: bonds (distance) C4'-P energy: -65.104 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -69.725 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -84.236 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -954.609860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.609860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.512468 (E_RNA) where: Base-Base interactions energy: -660.025 where: short stacking energy: -286.671 Base-Backbone interact. energy: 4.028 local terms energy: -300.515959 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -82.672 Dist. restrs. and SS energy: 1.903 (S_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: 103 Temperature: 1.150000 Total energy: -943.257861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.257861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.645183 (E_RNA) where: Base-Base interactions energy: -651.987 where: short stacking energy: -265.677 Base-Backbone interact. energy: -1.273 local terms energy: -291.384953 where: bonds (distance) C4'-P energy: -62.522 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -78.256 Dist. restrs. and SS energy: 1.387 (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: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -873.573281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.573281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.301511 (E_RNA) where: Base-Base interactions energy: -598.326 where: short stacking energy: -272.348 Base-Backbone interact. energy: 1.073 local terms energy: -277.048141 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -79.851 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -852.873780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.873780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.157746 (E_RNA) where: Base-Base interactions energy: -582.918 where: short stacking energy: -257.795 Base-Backbone interact. energy: -1.493 local terms energy: -269.746781 where: bonds (distance) C4'-P energy: -54.916 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -71.653 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -854.270713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.270713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.682943 (E_RNA) where: Base-Base interactions energy: -597.102 where: short stacking energy: -246.240 Base-Backbone interact. energy: -0.697 local terms energy: -256.883776 where: bonds (distance) C4'-P energy: -59.470 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -62.423 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -793.158195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.158195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.970613 (E_RNA) where: Base-Base interactions energy: -549.993 where: short stacking energy: -240.776 Base-Backbone interact. energy: -0.492 local terms energy: -244.485964 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 1.812 (S_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: -1118.803380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.803380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.222355 (E_RNA) where: Base-Base interactions energy: -781.756 where: short stacking energy: -331.983 Base-Backbone interact. energy: -0.569 local terms energy: -336.897843 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -72.446 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -91.206 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1108.112468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.112468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.423324 (E_RNA) where: Base-Base interactions energy: -780.799 where: short stacking energy: -325.742 Base-Backbone interact. energy: -3.152 local terms energy: -324.472358 where: bonds (distance) C4'-P energy: -59.155 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -75.888 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -86.028 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1056.011902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.011902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.871236 (E_RNA) where: Base-Base interactions energy: -740.599 where: short stacking energy: -324.584 Base-Backbone interact. energy: -0.246 local terms energy: -316.026181 where: bonds (distance) C4'-P energy: -67.242 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -66.711 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -87.837 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: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -979.277501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.277501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.857376 (E_RNA) where: Base-Base interactions energy: -656.310 where: short stacking energy: -281.334 Base-Backbone interact. energy: 0.427 local terms energy: -323.974054 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -67.377 flat angles C4'-P-C4' energy: -71.056 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -95.947 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -960.230951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.230951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.832594 (E_RNA) where: Base-Base interactions energy: -657.222 where: short stacking energy: -290.308 Base-Backbone interact. energy: -1.926 local terms energy: -301.684231 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -82.653 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -921.772581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.772581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.049533 (E_RNA) where: Base-Base interactions energy: -633.601 where: short stacking energy: -282.696 Base-Backbone interact. energy: -3.330 local terms energy: -286.118249 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -76.978 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -843.047447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.047447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.679480 (E_RNA) where: Base-Base interactions energy: -586.949 where: short stacking energy: -244.877 Base-Backbone interact. energy: -1.121 local terms energy: -255.609285 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -65.735 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -826.326910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.326910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.512355 (E_RNA) where: Base-Base interactions energy: -561.570 where: short stacking energy: -231.226 Base-Backbone interact. energy: 2.892 local terms energy: -268.834509 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -837.955772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.955772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.750628 (E_RNA) where: Base-Base interactions energy: -579.497 where: short stacking energy: -227.122 Base-Backbone interact. energy: -1.526 local terms energy: -257.728088 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -59.140 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -799.831258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.831258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.839317 (E_RNA) where: Base-Base interactions energy: -543.421 where: short stacking energy: -238.871 Base-Backbone interact. energy: -1.200 local terms energy: -257.217940 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -64.972 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: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1124.335758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.335758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.800928 (E_RNA) where: Base-Base interactions energy: -786.729 where: short stacking energy: -332.296 Base-Backbone interact. energy: -2.208 local terms energy: -335.863585 where: bonds (distance) C4'-P energy: -65.251 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -69.933 flat angles P-C4'-P energy: -58.290 tors. eta vs tors. theta energy: -85.509 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1115.881070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.881070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.373015 (E_RNA) where: Base-Base interactions energy: -771.131 where: short stacking energy: -319.769 Base-Backbone interact. energy: -1.685 local terms energy: -343.557034 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -70.623 flat angles C4'-P-C4' energy: -75.127 flat angles P-C4'-P energy: -53.848 tors. eta vs tors. theta energy: -88.200 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1040.393285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.393285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.061638 (E_RNA) where: Base-Base interactions energy: -722.736 where: short stacking energy: -325.437 Base-Backbone interact. energy: -1.016 local terms energy: -318.310533 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -61.870 flat angles C4'-P-C4' energy: -67.746 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -88.518 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -978.753574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.753574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.727288 (E_RNA) where: Base-Base interactions energy: -671.719 where: short stacking energy: -293.785 Base-Backbone interact. energy: 0.492 local terms energy: -308.499841 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -66.070 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -84.903 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: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -963.749716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.749716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.941191 (E_RNA) where: Base-Base interactions energy: -656.386 where: short stacking energy: -286.160 Base-Backbone interact. energy: -2.410 local terms energy: -307.145413 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -69.669 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -83.885 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -934.452413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.452413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.954754 (E_RNA) where: Base-Base interactions energy: -665.553 where: short stacking energy: -289.968 Base-Backbone interact. energy: 1.837 local terms energy: -272.238965 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -70.933 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: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -886.300939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.300939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.732095 (E_RNA) where: Base-Base interactions energy: -624.814 where: short stacking energy: -275.070 Base-Backbone interact. energy: -0.947 local terms energy: -260.971683 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -75.194 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: 105 Temperature: 1.250000 Total energy: -838.679812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.679812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.429368 (E_RNA) where: Base-Base interactions energy: -570.224 where: short stacking energy: -252.269 Base-Backbone interact. energy: -0.678 local terms energy: -270.526916 where: bonds (distance) C4'-P energy: -59.218 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -62.101 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -824.921708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.921708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.617811 (E_RNA) where: Base-Base interactions energy: -580.410 where: short stacking energy: -247.054 Base-Backbone interact. energy: -0.195 local terms energy: -245.012313 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -57.325 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: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -784.467176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.467176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.681392 (E_RNA) where: Base-Base interactions energy: -540.153 where: short stacking energy: -227.516 Base-Backbone interact. energy: 0.149 local terms energy: -245.677251 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -58.876 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1138.981174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.981174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.433691 (E_RNA) where: Base-Base interactions energy: -804.554 where: short stacking energy: -340.423 Base-Backbone interact. energy: 0.440 local terms energy: -335.320214 where: bonds (distance) C4'-P energy: -60.519 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -69.594 flat angles P-C4'-P energy: -49.301 tors. eta vs tors. theta energy: -92.054 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1121.015318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.015318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.276631 (E_RNA) where: Base-Base interactions energy: -783.799 where: short stacking energy: -333.526 Base-Backbone interact. energy: -0.926 local terms energy: -336.551487 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -59.105 flat angles C4'-P-C4' energy: -75.928 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -94.736 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1029.700972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.700972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.747491 (E_RNA) where: Base-Base interactions energy: -720.041 where: short stacking energy: -319.086 Base-Backbone interact. energy: 0.298 local terms energy: -312.004819 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -68.584 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -88.469 Dist. restrs. and SS energy: 2.047 (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: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -982.352228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.352228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.070328 (E_RNA) where: Base-Base interactions energy: -676.222 where: short stacking energy: -299.680 Base-Backbone interact. energy: -3.180 local terms energy: -303.668931 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -66.382 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -81.778 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: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -908.101417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.101417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.494862 (E_RNA) where: Base-Base interactions energy: -613.669 where: short stacking energy: -271.999 Base-Backbone interact. energy: -2.092 local terms energy: -295.733482 where: bonds (distance) C4'-P energy: -58.771 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -56.009 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -939.682497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.682497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.219762 (E_RNA) where: Base-Base interactions energy: -638.037 where: short stacking energy: -296.889 Base-Backbone interact. energy: -0.704 local terms energy: -301.478735 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -63.092 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -87.311 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: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -891.359719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.359719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.081724 (E_RNA) where: Base-Base interactions energy: -625.098 where: short stacking energy: -292.798 Base-Backbone interact. energy: -0.382 local terms energy: -266.602578 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -79.339 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -796.039712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.039712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.827810 (E_RNA) where: Base-Base interactions energy: -555.939 where: short stacking energy: -230.739 Base-Backbone interact. energy: 1.424 local terms energy: -243.313501 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -51.648 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -812.671141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.671141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.329672 (E_RNA) where: Base-Base interactions energy: -567.352 where: short stacking energy: -234.169 Base-Backbone interact. energy: -1.411 local terms energy: -244.566813 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -56.808 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -777.071405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.071405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.701334 (E_RNA) where: Base-Base interactions energy: -528.742 where: short stacking energy: -216.599 Base-Backbone interact. energy: 2.187 local terms energy: -253.145875 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -57.797 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1136.144722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.144722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.348553 (E_RNA) where: Base-Base interactions energy: -805.700 where: short stacking energy: -341.018 Base-Backbone interact. energy: 2.290 local terms energy: -332.938319 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -69.960 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -90.845 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1115.083922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.083922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.333310 (E_RNA) where: Base-Base interactions energy: -776.815 where: short stacking energy: -333.703 Base-Backbone interact. energy: -3.223 local terms energy: -335.295130 where: bonds (distance) C4'-P energy: -60.198 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -70.746 flat angles P-C4'-P energy: -50.518 tors. eta vs tors. theta energy: -95.876 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: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1042.793760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.793760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.618591 (E_RNA) where: Base-Base interactions energy: -735.472 where: short stacking energy: -314.362 Base-Backbone interact. energy: -1.623 local terms energy: -309.523559 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -71.885 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -84.736 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -970.849916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.849916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.243629 (E_RNA) where: Base-Base interactions energy: -664.484 where: short stacking energy: -300.689 Base-Backbone interact. energy: -2.394 local terms energy: -304.365183 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -83.999 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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -901.652530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.652530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.934275 (E_RNA) where: Base-Base interactions energy: -620.509 where: short stacking energy: -263.575 Base-Backbone interact. energy: -2.541 local terms energy: -279.883363 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -60.995 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -64.741 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -911.514736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.514736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.895659 (E_RNA) where: Base-Base interactions energy: -627.630 where: short stacking energy: -278.078 Base-Backbone interact. energy: -1.036 local terms energy: -283.228991 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -47.666 tors. eta vs tors. theta energy: -74.078 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: 107 Temperature: 1.200000 Total energy: -891.685239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.685239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.825889 (E_RNA) where: Base-Base interactions energy: -615.076 where: short stacking energy: -273.584 Base-Backbone interact. energy: -1.605 local terms energy: -276.145544 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -74.858 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -849.488761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.488761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.804668 (E_RNA) where: Base-Base interactions energy: -612.017 where: short stacking energy: -269.917 Base-Backbone interact. energy: 0.250 local terms energy: -239.036977 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -61.809 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -819.706355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.706355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.018923 (E_RNA) where: Base-Base interactions energy: -586.179 where: short stacking energy: -248.509 Base-Backbone interact. energy: 0.149 local terms energy: -234.989161 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -54.419 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: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -814.843250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.843250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.701322 (E_RNA) where: Base-Base interactions energy: -554.691 where: short stacking energy: -235.958 Base-Backbone interact. energy: -0.697 local terms energy: -260.313388 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -63.497 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1139.855530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.855530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.144254 (E_RNA) where: Base-Base interactions energy: -797.317 where: short stacking energy: -339.583 Base-Backbone interact. energy: -0.333 local terms energy: -342.493931 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -75.608 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -95.930 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1125.608069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.608069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.847527 (E_RNA) where: Base-Base interactions energy: -781.045 where: short stacking energy: -322.811 Base-Backbone interact. energy: -3.237 local terms energy: -341.565881 where: bonds (distance) C4'-P energy: -65.303 bonds (distance) P-C4' energy: -65.176 flat angles C4'-P-C4' energy: -71.162 flat angles P-C4'-P energy: -47.430 tors. eta vs tors. theta energy: -92.494 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1043.944570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.944570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.067447 (E_RNA) where: Base-Base interactions energy: -725.467 where: short stacking energy: -323.278 Base-Backbone interact. energy: -0.750 local terms energy: -321.850285 where: bonds (distance) C4'-P energy: -63.103 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -61.966 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -88.452 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -982.932940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.932940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.366952 (E_RNA) where: Base-Base interactions energy: -679.777 where: short stacking energy: -308.342 Base-Backbone interact. energy: 1.441 local terms energy: -305.031181 where: bonds (distance) C4'-P energy: -61.693 bonds (distance) P-C4' energy: -57.457 flat angles C4'-P-C4' energy: -65.793 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -79.413 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: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -918.915484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.915484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.696361 (E_RNA) where: Base-Base interactions energy: -643.599 where: short stacking energy: -279.886 Base-Backbone interact. energy: 3.226 local terms energy: -279.323279 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -76.992 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: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -933.940286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.940286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.190421 (E_RNA) where: Base-Base interactions energy: -649.238 where: short stacking energy: -282.311 Base-Backbone interact. energy: -1.378 local terms energy: -283.574456 where: bonds (distance) C4'-P energy: -60.572 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -71.209 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -862.411080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.411080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.464159 (E_RNA) where: Base-Base interactions energy: -586.430 where: short stacking energy: -251.763 Base-Backbone interact. energy: -1.341 local terms energy: -275.692849 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -58.996 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -69.737 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -864.888158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.888158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.128383 (E_RNA) where: Base-Base interactions energy: -598.822 where: short stacking energy: -255.346 Base-Backbone interact. energy: -0.448 local terms energy: -266.858047 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -47.099 tors. eta vs tors. theta energy: -60.690 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -808.115991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.115991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.198025 (E_RNA) where: Base-Base interactions energy: -543.584 where: short stacking energy: -246.649 Base-Backbone interact. energy: 6.426 local terms energy: -273.039949 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -74.780 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: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -772.051771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.051771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.156211 (E_RNA) where: Base-Base interactions energy: -547.800 where: short stacking energy: -238.794 Base-Backbone interact. energy: 1.492 local terms energy: -226.847893 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1100.874121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.874121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.036354 (E_RNA) where: Base-Base interactions energy: -773.328 where: short stacking energy: -318.446 Base-Backbone interact. energy: -0.790 local terms energy: -326.918154 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -76.724 flat angles P-C4'-P energy: -48.917 tors. eta vs tors. theta energy: -89.903 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1113.375161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.375161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.613593 (E_RNA) where: Base-Base interactions energy: -777.379 where: short stacking energy: -325.456 Base-Backbone interact. energy: -1.474 local terms energy: -334.760497 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -62.825 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -54.118 tors. eta vs tors. theta energy: -93.724 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1035.353904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.353904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.797282 (E_RNA) where: Base-Base interactions energy: -734.844 where: short stacking energy: -319.207 Base-Backbone interact. energy: -1.169 local terms energy: -307.784324 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -72.650 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -83.231 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -953.925625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.925625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.018616 (E_RNA) where: Base-Base interactions energy: -654.201 where: short stacking energy: -288.161 Base-Backbone interact. energy: 3.975 local terms energy: -304.792345 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -65.820 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -73.080 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -945.617316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.617316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.545325 (E_RNA) where: Base-Base interactions energy: -651.472 where: short stacking energy: -288.316 Base-Backbone interact. energy: -0.139 local terms energy: -294.934517 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -84.735 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: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -923.315691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.315691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.194689 (E_RNA) where: Base-Base interactions energy: -648.721 where: short stacking energy: -294.237 Base-Backbone interact. energy: -1.476 local terms energy: -273.998467 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -85.676 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: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -861.441138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.441138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.552095 (E_RNA) where: Base-Base interactions energy: -595.310 where: short stacking energy: -248.590 Base-Backbone interact. energy: -0.037 local terms energy: -267.204830 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -65.906 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -822.187593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.187593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.551870 (E_RNA) where: Base-Base interactions energy: -580.435 where: short stacking energy: -227.878 Base-Backbone interact. energy: 6.947 local terms energy: -250.063572 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -825.480792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.480792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.579597 (E_RNA) where: Base-Base interactions energy: -590.536 where: short stacking energy: -247.548 Base-Backbone interact. energy: 1.547 local terms energy: -238.590807 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -808.721119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.721119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.252498 (E_RNA) where: Base-Base interactions energy: -564.605 where: short stacking energy: -248.207 Base-Backbone interact. energy: -0.498 local terms energy: -244.149832 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -68.599 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: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1131.426912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.426912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.631499 (E_RNA) where: Base-Base interactions energy: -800.289 where: short stacking energy: -346.613 Base-Backbone interact. energy: -2.992 local terms energy: -328.350273 where: bonds (distance) C4'-P energy: -63.329 bonds (distance) P-C4' energy: -63.655 flat angles C4'-P-C4' energy: -68.109 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -90.730 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: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1109.863852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.863852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.979690 (E_RNA) where: Base-Base interactions energy: -774.922 where: short stacking energy: -330.655 Base-Backbone interact. energy: 0.110 local terms energy: -335.167625 where: bonds (distance) C4'-P energy: -65.484 bonds (distance) P-C4' energy: -60.121 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -45.380 tors. eta vs tors. theta energy: -95.051 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1006.095240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.095240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.365190 (E_RNA) where: Base-Base interactions energy: -679.895 where: short stacking energy: -301.973 Base-Backbone interact. energy: -2.661 local terms energy: -323.809497 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -73.156 flat angles P-C4'-P energy: -47.341 tors. eta vs tors. theta energy: -85.418 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -994.682057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.682057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.299231 (E_RNA) where: Base-Base interactions energy: -693.130 where: short stacking energy: -298.203 Base-Backbone interact. energy: -1.239 local terms energy: -301.930208 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -69.739 flat angles P-C4'-P energy: -52.312 tors. eta vs tors. theta energy: -75.962 Dist. restrs. and SS energy: 1.617 (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: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -927.292569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.292569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.034727 (E_RNA) where: Base-Base interactions energy: -629.378 where: short stacking energy: -278.734 Base-Backbone interact. energy: -0.455 local terms energy: -298.201754 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -67.529 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -74.691 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -907.220405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.220405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.872433 (E_RNA) where: Base-Base interactions energy: -630.340 where: short stacking energy: -281.624 Base-Backbone interact. energy: -1.601 local terms energy: -275.931653 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -74.949 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -875.528217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.528217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.126916 (E_RNA) where: Base-Base interactions energy: -614.035 where: short stacking energy: -266.680 Base-Backbone interact. energy: -0.581 local terms energy: -264.511165 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -70.736 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: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -872.442818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.442818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.668439 (E_RNA) where: Base-Base interactions energy: -594.731 where: short stacking energy: -235.276 Base-Backbone interact. energy: -3.387 local terms energy: -275.550985 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -65.288 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: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -807.050205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.050205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.813781 (E_RNA) where: Base-Base interactions energy: -550.054 where: short stacking energy: -257.991 Base-Backbone interact. energy: -0.333 local terms energy: -257.426023 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -68.339 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -762.237614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.237614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.658183 (E_RNA) where: Base-Base interactions energy: -537.449 where: short stacking energy: -207.861 Base-Backbone interact. energy: 3.120 local terms energy: -229.328813 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 1.421 (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: -1138.790292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.790292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.188614 (E_RNA) where: Base-Base interactions energy: -796.587 where: short stacking energy: -350.838 Base-Backbone interact. energy: -0.249 local terms energy: -342.352258 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -75.790 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -97.203 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1118.206822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.206822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.035249 (E_RNA) where: Base-Base interactions energy: -802.866 where: short stacking energy: -342.268 Base-Backbone interact. energy: -3.533 local terms energy: -312.635375 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -67.501 flat angles P-C4'-P energy: -49.183 tors. eta vs tors. theta energy: -93.513 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -992.525446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.525446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.040388 (E_RNA) where: Base-Base interactions energy: -678.965 where: short stacking energy: -300.034 Base-Backbone interact. energy: -1.833 local terms energy: -312.242085 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -66.389 flat angles C4'-P-C4' energy: -68.426 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -84.231 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: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -981.302677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.302677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.196036 (E_RNA) where: Base-Base interactions energy: -679.527 where: short stacking energy: -291.027 Base-Backbone interact. energy: -0.935 local terms energy: -303.733714 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -78.001 Dist. restrs. and SS energy: 2.893 (S_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: 111 Temperature: 1.100000 Total energy: -952.234031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.234031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.987671 (E_RNA) where: Base-Base interactions energy: -669.047 where: short stacking energy: -285.665 Base-Backbone interact. energy: -0.180 local terms energy: -283.759934 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -71.680 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -945.547637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.547637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.914855 (E_RNA) where: Base-Base interactions energy: -656.452 where: short stacking energy: -292.918 Base-Backbone interact. energy: -2.957 local terms energy: -286.505161 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -84.232 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: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -866.839000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.839000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.076273 (E_RNA) where: Base-Base interactions energy: -596.817 where: short stacking energy: -243.840 Base-Backbone interact. energy: -0.872 local terms energy: -274.387492 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -64.545 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -895.376021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.376021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.717550 (E_RNA) where: Base-Base interactions energy: -628.523 where: short stacking energy: -269.835 Base-Backbone interact. energy: -1.643 local terms energy: -266.551996 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -61.880 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -803.038140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.038140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.567914 (E_RNA) where: Base-Base interactions energy: -559.016 where: short stacking energy: -247.646 Base-Backbone interact. energy: -1.589 local terms energy: -242.963444 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -59.343 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -772.001038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.001038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.323284 (E_RNA) where: Base-Base interactions energy: -530.451 where: short stacking energy: -221.784 Base-Backbone interact. energy: -1.561 local terms energy: -241.310576 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -58.246 Dist. restrs. and SS energy: 1.322 (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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1132.102447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.102447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.232754 (E_RNA) where: Base-Base interactions energy: -790.100 where: short stacking energy: -330.157 Base-Backbone interact. energy: -2.646 local terms energy: -339.486597 where: bonds (distance) C4'-P energy: -60.000 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -73.807 flat angles P-C4'-P energy: -57.341 tors. eta vs tors. theta energy: -95.437 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1108.228965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.228965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.541840 (E_RNA) where: Base-Base interactions energy: -801.216 where: short stacking energy: -353.575 Base-Backbone interact. energy: 3.629 local terms energy: -310.954612 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -88.155 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -990.208381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.208381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.397128 (E_RNA) where: Base-Base interactions energy: -691.461 where: short stacking energy: -307.219 Base-Backbone interact. energy: -2.429 local terms energy: -296.507554 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -60.982 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -77.529 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1006.270975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.270975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.761504 (E_RNA) where: Base-Base interactions energy: -698.434 where: short stacking energy: -284.370 Base-Backbone interact. energy: -0.695 local terms energy: -308.632476 where: bonds (distance) C4'-P energy: -63.103 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -77.991 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: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -948.360951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.360951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.133458 (E_RNA) where: Base-Base interactions energy: -653.801 where: short stacking energy: -284.498 Base-Backbone interact. energy: -0.180 local terms energy: -295.152566 where: bonds (distance) C4'-P energy: -57.980 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -63.889 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -82.764 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: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -920.986898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.986898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.532665 (E_RNA) where: Base-Base interactions energy: -642.005 where: short stacking energy: -289.511 Base-Backbone interact. energy: 0.469 local terms energy: -279.996871 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -65.456 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -71.052 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -903.503034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.503034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.186242 (E_RNA) where: Base-Base interactions energy: -634.637 where: short stacking energy: -286.637 Base-Backbone interact. energy: -1.114 local terms energy: -268.435444 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -80.315 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: 112 Temperature: 1.250000 Total energy: -896.943374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.943374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.372512 (E_RNA) where: Base-Base interactions energy: -619.514 where: short stacking energy: -244.934 Base-Backbone interact. energy: -1.783 local terms energy: -276.075371 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -61.224 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -67.126 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: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -802.337252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.337252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.492786 (E_RNA) where: Base-Base interactions energy: -554.061 where: short stacking energy: -211.863 Base-Backbone interact. energy: -0.123 local terms energy: -250.309289 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -63.419 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: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -775.684722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.823630 (E_RNA) where: Base-Base interactions energy: -548.755 where: short stacking energy: -224.362 Base-Backbone interact. energy: 0.172 local terms energy: -230.241068 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1138.425363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.425363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.456551 (E_RNA) where: Base-Base interactions energy: -805.431 where: short stacking energy: -355.428 Base-Backbone interact. energy: -2.350 local terms energy: -330.674692 where: bonds (distance) C4'-P energy: -57.976 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -71.701 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -96.248 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1114.086577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.086577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.509001 (E_RNA) where: Base-Base interactions energy: -788.184 where: short stacking energy: -336.737 Base-Backbone interact. energy: -0.169 local terms energy: -326.155735 where: bonds (distance) C4'-P energy: -63.742 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -68.125 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -89.164 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: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1016.256505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.256505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.842327 (E_RNA) where: Base-Base interactions energy: -719.871 where: short stacking energy: -319.985 Base-Backbone interact. energy: 0.273 local terms energy: -297.244290 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -63.435 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -86.493 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: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -995.358368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.358368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.580703 (E_RNA) where: Base-Base interactions energy: -693.637 where: short stacking energy: -294.009 Base-Backbone interact. energy: 0.658 local terms energy: -304.601745 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -73.696 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -70.517 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -938.692762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.692762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.527378 (E_RNA) where: Base-Base interactions energy: -647.461 where: short stacking energy: -283.968 Base-Backbone interact. energy: -2.245 local terms energy: -290.821579 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -80.564 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -907.960780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.960780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.598764 (E_RNA) where: Base-Base interactions energy: -599.339 where: short stacking energy: -271.939 Base-Backbone interact. energy: -2.780 local terms energy: -306.479902 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -46.837 tors. eta vs tors. theta energy: -82.416 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -873.696411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.696411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.801020 (E_RNA) where: Base-Base interactions energy: -623.435 where: short stacking energy: -259.477 Base-Backbone interact. energy: -0.207 local terms energy: -250.158897 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -66.131 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -832.973974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.973974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.205771 (E_RNA) where: Base-Base interactions energy: -586.565 where: short stacking energy: -251.637 Base-Backbone interact. energy: -0.078 local terms energy: -246.562865 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -842.996980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.996980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.036019 (E_RNA) where: Base-Base interactions energy: -584.421 where: short stacking energy: -242.833 Base-Backbone interact. energy: -1.388 local terms energy: -258.227191 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -735.974072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.974072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.686187 (E_RNA) where: Base-Base interactions energy: -515.661 where: short stacking energy: -209.142 Base-Backbone interact. energy: -1.793 local terms energy: -221.232415 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -45.882 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: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1139.962652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.962652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.828784 (E_RNA) where: Base-Base interactions energy: -812.785 where: short stacking energy: -348.327 Base-Backbone interact. energy: -2.532 local terms energy: -325.511165 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -67.866 flat angles P-C4'-P energy: -46.665 tors. eta vs tors. theta energy: -91.600 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1097.323566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.323566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.000547 (E_RNA) where: Base-Base interactions energy: -777.039 where: short stacking energy: -335.934 Base-Backbone interact. energy: 3.960 local terms energy: -324.922240 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -69.670 flat angles C4'-P-C4' energy: -67.698 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -87.945 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -989.514373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.514373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.629015 (E_RNA) where: Base-Base interactions energy: -675.823 where: short stacking energy: -296.384 Base-Backbone interact. energy: -1.080 local terms energy: -312.726455 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -82.946 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -982.331960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.331960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.000596 (E_RNA) where: Base-Base interactions energy: -676.336 where: short stacking energy: -285.073 Base-Backbone interact. energy: 0.418 local terms energy: -310.082207 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -56.764 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -48.019 tors. eta vs tors. theta energy: -79.835 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: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -924.758070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.758070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.205847 (E_RNA) where: Base-Base interactions energy: -647.460 where: short stacking energy: -287.973 Base-Backbone interact. energy: 1.188 local terms energy: -281.933835 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -80.326 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -958.682134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.682134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.274519 (E_RNA) where: Base-Base interactions energy: -676.629 where: short stacking energy: -300.344 Base-Backbone interact. energy: 0.354 local terms energy: -284.000052 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -83.184 Dist. restrs. and SS energy: 1.592 (S_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: 114 Temperature: 1.200000 Total energy: -848.757755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.757755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.030487 (E_RNA) where: Base-Base interactions energy: -589.860 where: short stacking energy: -251.861 Base-Backbone interact. energy: -0.754 local terms energy: -258.416674 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -68.082 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -848.557862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.557862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.021215 (E_RNA) where: Base-Base interactions energy: -588.786 where: short stacking energy: -249.129 Base-Backbone interact. energy: 0.061 local terms energy: -260.296281 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -72.053 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: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -845.158450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.158450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.885303 (E_RNA) where: Base-Base interactions energy: -600.262 where: short stacking energy: -245.269 Base-Backbone interact. energy: -2.245 local terms energy: -243.378208 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -752.287420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.287420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.043754 (E_RNA) where: Base-Base interactions energy: -512.282 where: short stacking energy: -219.013 Base-Backbone interact. energy: 1.785 local terms energy: -248.547144 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -58.771 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1126.103405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.103405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.684599 (E_RNA) where: Base-Base interactions energy: -795.094 where: short stacking energy: -344.104 Base-Backbone interact. energy: -0.765 local terms energy: -330.825724 where: bonds (distance) C4'-P energy: -64.644 bonds (distance) P-C4' energy: -61.965 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -51.133 tors. eta vs tors. theta energy: -89.252 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: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1105.463494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.463494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.964923 (E_RNA) where: Base-Base interactions energy: -783.635 where: short stacking energy: -329.822 Base-Backbone interact. energy: -2.032 local terms energy: -320.297771 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -93.930 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1023.595430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.595430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.240303 (E_RNA) where: Base-Base interactions energy: -695.825 where: short stacking energy: -308.610 Base-Backbone interact. energy: -2.223 local terms energy: -326.192274 where: bonds (distance) C4'-P energy: -61.499 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -71.112 flat angles P-C4'-P energy: -51.245 tors. eta vs tors. theta energy: -87.493 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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -938.688774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.688774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.600805 (E_RNA) where: Base-Base interactions energy: -631.885 where: short stacking energy: -290.504 Base-Backbone interact. energy: -0.886 local terms energy: -307.829872 where: bonds (distance) C4'-P energy: -63.145 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -68.669 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: 1.912 (S_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: 115 Temperature: 1.100000 Total energy: -956.431260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.431260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.393298 (E_RNA) where: Base-Base interactions energy: -664.439 where: short stacking energy: -282.014 Base-Backbone interact. energy: 0.317 local terms energy: -296.271569 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -66.407 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -69.669 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -939.690805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.690805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.916992 (E_RNA) where: Base-Base interactions energy: -648.483 where: short stacking energy: -291.189 Base-Backbone interact. energy: -1.612 local terms energy: -291.821801 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -66.527 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -80.218 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -862.574233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.574233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.277752 (E_RNA) where: Base-Base interactions energy: -577.190 where: short stacking energy: -253.466 Base-Backbone interact. energy: -0.545 local terms energy: -285.542532 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -868.028960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.028960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.064187 (E_RNA) where: Base-Base interactions energy: -603.822 where: short stacking energy: -243.706 Base-Backbone interact. energy: -1.063 local terms energy: -264.179334 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -63.403 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -823.912949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.912949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.249851 (E_RNA) where: Base-Base interactions energy: -562.764 where: short stacking energy: -238.309 Base-Backbone interact. energy: -0.860 local terms energy: -261.625852 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -71.905 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: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -753.683458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.683458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.657592 (E_RNA) where: Base-Base interactions energy: -518.232 where: short stacking energy: -212.638 Base-Backbone interact. energy: 3.044 local terms energy: -243.469720 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -54.856 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: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1131.876246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.876246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.456483 (E_RNA) where: Base-Base interactions energy: -779.993 where: short stacking energy: -342.128 Base-Backbone interact. energy: 1.002 local terms energy: -353.466289 where: bonds (distance) C4'-P energy: -63.821 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -76.711 flat angles P-C4'-P energy: -50.309 tors. eta vs tors. theta energy: -91.038 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: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1111.016899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.016899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.160905 (E_RNA) where: Base-Base interactions energy: -805.459 where: short stacking energy: -337.176 Base-Backbone interact. energy: -1.940 local terms energy: -303.761985 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -91.382 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -968.967291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.967291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.483955 (E_RNA) where: Base-Base interactions energy: -655.701 where: short stacking energy: -292.065 Base-Backbone interact. energy: 1.318 local terms energy: -316.100283 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -47.712 tors. eta vs tors. theta energy: -82.981 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -961.259753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.259753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.242323 (E_RNA) where: Base-Base interactions energy: -660.819 where: short stacking energy: -288.915 Base-Backbone interact. energy: -1.528 local terms energy: -299.895197 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -75.996 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1003.793457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.793457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.422776 (E_RNA) where: Base-Base interactions energy: -693.721 where: short stacking energy: -294.292 Base-Backbone interact. energy: -1.378 local terms energy: -310.323421 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -88.803 Dist. restrs. and SS energy: 1.629 (S_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: 116 Temperature: 1.150000 Total energy: -932.151712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.151712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.062102 (E_RNA) where: Base-Base interactions energy: -657.679 where: short stacking energy: -269.064 Base-Backbone interact. energy: -0.755 local terms energy: -274.627748 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -70.643 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: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -890.248267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.248267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.559287 (E_RNA) where: Base-Base interactions energy: -628.275 where: short stacking energy: -270.906 Base-Backbone interact. energy: -6.696 local terms energy: -256.588328 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -70.270 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: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -849.608397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.608397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.128642 (E_RNA) where: Base-Base interactions energy: -580.638 where: short stacking energy: -267.291 Base-Backbone interact. energy: 0.513 local terms energy: -270.002901 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -72.278 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -806.590721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.590721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.943199 (E_RNA) where: Base-Base interactions energy: -562.242 where: short stacking energy: -221.774 Base-Backbone interact. energy: 1.743 local terms energy: -251.444251 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -807.758507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.758507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.286831 (E_RNA) where: Base-Base interactions energy: -557.106 where: short stacking energy: -231.744 Base-Backbone interact. energy: -0.289 local terms energy: -250.891964 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -44.908 tors. eta vs tors. theta energy: -60.526 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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1132.425637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.425637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.045858 (E_RNA) where: Base-Base interactions energy: -799.136 where: short stacking energy: -352.563 Base-Backbone interact. energy: 0.294 local terms energy: -334.203610 where: bonds (distance) C4'-P energy: -59.588 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -71.739 flat angles P-C4'-P energy: -47.943 tors. eta vs tors. theta energy: -94.766 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: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1107.654694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.654694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.134782 (E_RNA) where: Base-Base interactions energy: -777.537 where: short stacking energy: -339.802 Base-Backbone interact. energy: 0.582 local terms energy: -332.179793 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -64.756 flat angles C4'-P-C4' energy: -67.260 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -95.863 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -979.418067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.418067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.115043 (E_RNA) where: Base-Base interactions energy: -659.945 where: short stacking energy: -282.602 Base-Backbone interact. energy: -1.466 local terms energy: -318.703335 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -49.371 tors. eta vs tors. theta energy: -82.755 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -980.534692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.534692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.681642 (E_RNA) where: Base-Base interactions energy: -665.129 where: short stacking energy: -292.433 Base-Backbone interact. energy: 1.545 local terms energy: -317.097880 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -66.384 flat angles C4'-P-C4' energy: -67.489 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -90.986 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -961.034811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.034811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.626900 (E_RNA) where: Base-Base interactions energy: -661.697 where: short stacking energy: -302.055 Base-Backbone interact. energy: -1.965 local terms energy: -297.964612 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -60.401 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -91.411 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -942.991322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.991322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.884489 (E_RNA) where: Base-Base interactions energy: -637.323 where: short stacking energy: -279.803 Base-Backbone interact. energy: 1.437 local terms energy: -308.998709 where: bonds (distance) C4'-P energy: -59.421 bonds (distance) P-C4' energy: -67.573 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -937.157534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.157534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.881930 (E_RNA) where: Base-Base interactions energy: -678.356 where: short stacking energy: -274.043 Base-Backbone interact. energy: 0.388 local terms energy: -260.914203 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -68.416 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: 1.724 (S_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: 117 Temperature: 1.250000 Total energy: -816.693690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.693690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.490741 (E_RNA) where: Base-Base interactions energy: -562.803 where: short stacking energy: -276.869 Base-Backbone interact. energy: 2.760 local terms energy: -264.448610 where: bonds (distance) C4'-P energy: -55.882 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -818.699032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.699032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.710714 (E_RNA) where: Base-Base interactions energy: -567.909 where: short stacking energy: -249.988 Base-Backbone interact. energy: -0.736 local terms energy: -251.065447 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -62.590 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -790.011432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.011432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.698121 (E_RNA) where: Base-Base interactions energy: -541.553 where: short stacking energy: -226.465 Base-Backbone interact. energy: -1.289 local terms energy: -247.856286 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -54.233 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1127.876301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.876301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.157971 (E_RNA) where: Base-Base interactions energy: -773.768 where: short stacking energy: -338.918 Base-Backbone interact. energy: -0.599 local terms energy: -353.791076 where: bonds (distance) C4'-P energy: -56.992 bonds (distance) P-C4' energy: -69.282 flat angles C4'-P-C4' energy: -74.935 flat angles P-C4'-P energy: -56.497 tors. eta vs tors. theta energy: -96.086 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: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1108.673387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.673387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.795824 (E_RNA) where: Base-Base interactions energy: -777.824 where: short stacking energy: -346.745 Base-Backbone interact. energy: -2.422 local terms energy: -328.549863 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -69.787 flat angles P-C4'-P energy: -54.589 tors. eta vs tors. theta energy: -93.209 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1024.258536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.258536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.704958 (E_RNA) where: Base-Base interactions energy: -703.151 where: short stacking energy: -315.409 Base-Backbone interact. energy: 0.519 local terms energy: -322.072812 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -72.177 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -91.883 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -948.264673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.264673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.133850 (E_RNA) where: Base-Base interactions energy: -632.665 where: short stacking energy: -277.959 Base-Backbone interact. energy: -4.078 local terms energy: -312.391449 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -80.074 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -964.039202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.039202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.875458 (E_RNA) where: Base-Base interactions energy: -670.823 where: short stacking energy: -275.299 Base-Backbone interact. energy: 0.046 local terms energy: -294.098563 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -81.375 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -922.027416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.027416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.533533 (E_RNA) where: Base-Base interactions energy: -628.226 where: short stacking energy: -284.438 Base-Backbone interact. energy: -1.961 local terms energy: -292.347079 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -81.305 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -850.647253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.647253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.194020 (E_RNA) where: Base-Base interactions energy: -606.199 where: short stacking energy: -267.386 Base-Backbone interact. energy: -0.886 local terms energy: -249.108795 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -890.756477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.756477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.168974 (E_RNA) where: Base-Base interactions energy: -636.780 where: short stacking energy: -259.826 Base-Backbone interact. energy: -1.814 local terms energy: -255.575200 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -61.718 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -811.448610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.448610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.657605 (E_RNA) where: Base-Base interactions energy: -558.630 where: short stacking energy: -253.281 Base-Backbone interact. energy: -0.374 local terms energy: -253.654250 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -58.053 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -70.619 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -781.389773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.389773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.919721 (E_RNA) where: Base-Base interactions energy: -558.441 where: short stacking energy: -225.800 Base-Backbone interact. energy: -0.684 local terms energy: -222.794988 where: bonds (distance) C4'-P energy: -54.887 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -47.299 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: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1127.109285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.109285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.426338 (E_RNA) where: Base-Base interactions energy: -802.962 where: short stacking energy: -346.210 Base-Backbone interact. energy: -1.771 local terms energy: -322.693244 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -73.667 flat angles P-C4'-P energy: -51.043 tors. eta vs tors. theta energy: -88.431 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: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1087.516005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.516005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.722357 (E_RNA) where: Base-Base interactions energy: -761.553 where: short stacking energy: -338.473 Base-Backbone interact. energy: -0.976 local terms energy: -325.193085 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -66.409 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -93.366 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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1010.641839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.641839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.156293 (E_RNA) where: Base-Base interactions energy: -689.153 where: short stacking energy: -309.982 Base-Backbone interact. energy: -0.602 local terms energy: -321.402158 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -65.017 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -51.836 tors. eta vs tors. theta energy: -82.148 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -995.914916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.914916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.264521 (E_RNA) where: Base-Base interactions energy: -663.453 where: short stacking energy: -294.381 Base-Backbone interact. energy: -2.783 local terms energy: -331.028439 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -71.823 flat angles C4'-P-C4' energy: -64.051 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -87.075 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: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -928.531355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.531355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.696840 (E_RNA) where: Base-Base interactions energy: -634.273 where: short stacking energy: -290.999 Base-Backbone interact. energy: 0.071 local terms energy: -298.495287 where: bonds (distance) C4'-P energy: -64.480 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -83.449 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: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -869.340165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.340165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.077448 (E_RNA) where: Base-Base interactions energy: -606.369 where: short stacking energy: -261.458 Base-Backbone interact. energy: -1.572 local terms energy: -262.136310 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -69.706 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -865.666096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.666096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.159317 (E_RNA) where: Base-Base interactions energy: -591.331 where: short stacking energy: -259.154 Base-Backbone interact. energy: -1.286 local terms energy: -277.542297 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -45.035 tors. eta vs tors. theta energy: -71.186 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -863.533391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.533391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.685956 (E_RNA) where: Base-Base interactions energy: -606.751 where: short stacking energy: -249.111 Base-Backbone interact. energy: 0.538 local terms energy: -260.473036 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -64.888 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -823.747665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.747665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.375520 (E_RNA) where: Base-Base interactions energy: -562.105 where: short stacking energy: -242.009 Base-Backbone interact. energy: -1.076 local terms energy: -261.194517 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -64.691 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: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -783.497752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.497752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.973774 (E_RNA) where: Base-Base interactions energy: -538.952 where: short stacking energy: -217.335 Base-Backbone interact. energy: -1.183 local terms energy: -244.838110 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -54.308 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1140.878092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.878092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.089144 (E_RNA) where: Base-Base interactions energy: -814.552 where: short stacking energy: -326.605 Base-Backbone interact. energy: 0.525 local terms energy: -327.062493 where: bonds (distance) C4'-P energy: -63.521 bonds (distance) P-C4' energy: -63.191 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -90.333 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1104.409949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.409949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.254732 (E_RNA) where: Base-Base interactions energy: -778.216 where: short stacking energy: -335.257 Base-Backbone interact. energy: -1.550 local terms energy: -325.489299 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -67.519 flat angles C4'-P-C4' energy: -73.788 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -92.589 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: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1010.776397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.776397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.093862 (E_RNA) where: Base-Base interactions energy: -681.824 where: short stacking energy: -312.582 Base-Backbone interact. energy: -0.681 local terms energy: -329.588083 where: bonds (distance) C4'-P energy: -61.784 bonds (distance) P-C4' energy: -62.517 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -87.471 Dist. restrs. and SS energy: 1.317 (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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -993.065062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.065062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.781495 (E_RNA) where: Base-Base interactions energy: -707.974 where: short stacking energy: -290.841 Base-Backbone interact. energy: -1.443 local terms energy: -284.364780 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -45.405 tors. eta vs tors. theta energy: -76.434 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: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -944.859101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.859101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.159109 (E_RNA) where: Base-Base interactions energy: -663.253 where: short stacking energy: -297.314 Base-Backbone interact. energy: 1.123 local terms energy: -283.029247 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -75.869 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: 120 Temperature: 1.150000 Total energy: -891.552834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.552834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.057229 (E_RNA) where: Base-Base interactions energy: -605.995 where: short stacking energy: -274.456 Base-Backbone interact. energy: -0.930 local terms energy: -287.131773 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -82.515 Dist. restrs. and SS energy: 2.504 (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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -859.214148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.214148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.138591 (E_RNA) where: Base-Base interactions energy: -601.671 where: short stacking energy: -260.000 Base-Backbone interact. energy: 0.444 local terms energy: -259.911946 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: 1.924 (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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -826.877861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.877861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.819192 (E_RNA) where: Base-Base interactions energy: -561.313 where: short stacking energy: -253.122 Base-Backbone interact. energy: -1.284 local terms energy: -272.223025 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -826.137765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.137765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.878226 (E_RNA) where: Base-Base interactions energy: -574.458 where: short stacking energy: -243.945 Base-Backbone interact. energy: -1.367 local terms energy: -253.053383 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -58.162 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: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -774.378881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.378881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.858859 (E_RNA) where: Base-Base interactions energy: -530.995 where: short stacking energy: -221.659 Base-Backbone interact. energy: 1.061 local terms energy: -245.924396 where: bonds (distance) C4'-P energy: -60.635 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -57.504 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1128.683903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.683903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.214395 (E_RNA) where: Base-Base interactions energy: -788.239 where: short stacking energy: -324.621 Base-Backbone interact. energy: 0.128 local terms energy: -341.103369 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -69.643 flat angles C4'-P-C4' energy: -73.392 flat angles P-C4'-P energy: -52.643 tors. eta vs tors. theta energy: -88.813 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: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1104.869639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.869639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.292143 (E_RNA) where: Base-Base interactions energy: -784.776 where: short stacking energy: -333.616 Base-Backbone interact. energy: 0.424 local terms energy: -320.940733 where: bonds (distance) C4'-P energy: -63.998 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -71.157 flat angles P-C4'-P energy: -50.524 tors. eta vs tors. theta energy: -88.139 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: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1025.765494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.765494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.692632 (E_RNA) where: Base-Base interactions energy: -708.365 where: short stacking energy: -317.433 Base-Backbone interact. energy: -0.732 local terms energy: -318.595363 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -67.761 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -92.389 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1015.534406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.534406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.039961 (E_RNA) where: Base-Base interactions energy: -720.751 where: short stacking energy: -318.516 Base-Backbone interact. energy: -0.912 local terms energy: -294.376952 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -87.356 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -933.886601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.886601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.726654 (E_RNA) where: Base-Base interactions energy: -643.641 where: short stacking energy: -297.622 Base-Backbone interact. energy: 0.612 local terms energy: -291.697860 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -67.405 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -80.468 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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -880.558281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.558281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.564138 (E_RNA) where: Base-Base interactions energy: -593.101 where: short stacking energy: -255.555 Base-Backbone interact. energy: 2.967 local terms energy: -292.429973 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -62.947 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -73.052 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -866.664971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.664971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.125900 (E_RNA) where: Base-Base interactions energy: -610.730 where: short stacking energy: -267.242 Base-Backbone interact. energy: -0.736 local terms energy: -259.660570 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -70.795 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -837.031661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.031661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.794198 (E_RNA) where: Base-Base interactions energy: -592.357 where: short stacking energy: -245.759 Base-Backbone interact. energy: 1.757 local terms energy: -247.193822 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -53.542 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -787.262307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.262307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.358230 (E_RNA) where: Base-Base interactions energy: -556.997 where: short stacking energy: -235.524 Base-Backbone interact. energy: -1.566 local terms energy: -234.795448 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -64.004 Dist. restrs. and SS energy: 6.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -808.692262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.692262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.469711 (E_RNA) where: Base-Base interactions energy: -555.954 where: short stacking energy: -236.345 Base-Backbone interact. energy: -0.306 local terms energy: -253.210270 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -64.431 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -58.630 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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1114.219237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.219237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.625024 (E_RNA) where: Base-Base interactions energy: -781.742 where: short stacking energy: -350.938 Base-Backbone interact. energy: -0.304 local terms energy: -332.579776 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -69.424 flat angles C4'-P-C4' energy: -69.026 flat angles P-C4'-P energy: -51.464 tors. eta vs tors. theta energy: -83.327 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1110.215227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.215227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.917253 (E_RNA) where: Base-Base interactions energy: -768.321 where: short stacking energy: -331.790 Base-Backbone interact. energy: 0.350 local terms energy: -342.946557 where: bonds (distance) C4'-P energy: -63.845 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -73.760 flat angles P-C4'-P energy: -45.817 tors. eta vs tors. theta energy: -97.640 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: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1052.556621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.556621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.650789 (E_RNA) where: Base-Base interactions energy: -740.057 where: short stacking energy: -330.811 Base-Backbone interact. energy: -1.508 local terms energy: -312.085501 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -61.556 flat angles P-C4'-P energy: -51.853 tors. eta vs tors. theta energy: -94.448 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: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -985.663532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.663532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.579809 (E_RNA) where: Base-Base interactions energy: -665.093 where: short stacking energy: -297.383 Base-Backbone interact. energy: 0.824 local terms energy: -322.310456 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -67.166 flat angles P-C4'-P energy: -51.539 tors. eta vs tors. theta energy: -86.177 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -955.303890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.303890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.916097 (E_RNA) where: Base-Base interactions energy: -662.600 where: short stacking energy: -284.478 Base-Backbone interact. energy: -1.165 local terms energy: -292.150472 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -899.200157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.200157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.771585 (E_RNA) where: Base-Base interactions energy: -625.812 where: short stacking energy: -271.652 Base-Backbone interact. energy: -0.520 local terms energy: -274.438683 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -74.189 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -873.074517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.074517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.644084 (E_RNA) where: Base-Base interactions energy: -598.148 where: short stacking energy: -252.765 Base-Backbone interact. energy: -0.728 local terms energy: -274.767875 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -63.312 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -69.331 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -849.950563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.950563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.850158 (E_RNA) where: Base-Base interactions energy: -579.094 where: short stacking energy: -261.239 Base-Backbone interact. energy: -0.794 local terms energy: -270.962160 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -74.402 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: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -815.454786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.454786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.348999 (E_RNA) where: Base-Base interactions energy: -562.597 where: short stacking energy: -241.114 Base-Backbone interact. energy: -1.147 local terms energy: -252.605400 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -764.094331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.094331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.488702 (E_RNA) where: Base-Base interactions energy: -561.221 where: short stacking energy: -233.483 Base-Backbone interact. energy: 0.029 local terms energy: -206.297380 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 3.394 (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: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1126.551665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.551665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.813278 (E_RNA) where: Base-Base interactions energy: -792.790 where: short stacking energy: -346.258 Base-Backbone interact. energy: 0.861 local terms energy: -334.884638 where: bonds (distance) C4'-P energy: -61.726 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -69.336 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -96.280 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1101.720629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.720629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.262665 (E_RNA) where: Base-Base interactions energy: -777.476 where: short stacking energy: -337.700 Base-Backbone interact. energy: -1.385 local terms energy: -323.401849 where: bonds (distance) C4'-P energy: -59.634 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -96.248 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1050.773185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.773185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.192396 (E_RNA) where: Base-Base interactions energy: -722.871 where: short stacking energy: -323.134 Base-Backbone interact. energy: -0.287 local terms energy: -328.034165 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -67.059 flat angles C4'-P-C4' energy: -69.141 flat angles P-C4'-P energy: -49.903 tors. eta vs tors. theta energy: -89.730 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: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -984.822823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.822823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.159203 (E_RNA) where: Base-Base interactions energy: -670.648 where: short stacking energy: -293.953 Base-Backbone interact. energy: 1.930 local terms energy: -317.441236 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -62.192 flat angles C4'-P-C4' energy: -76.325 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -82.675 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -943.131532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.131532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.644781 (E_RNA) where: Base-Base interactions energy: -645.630 where: short stacking energy: -290.881 Base-Backbone interact. energy: 1.675 local terms energy: -300.690640 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -58.998 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -82.599 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -892.785737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.785737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.387148 (E_RNA) where: Base-Base interactions energy: -623.299 where: short stacking energy: -271.667 Base-Backbone interact. energy: -1.081 local terms energy: -274.007987 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: 5.601 (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: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -863.024636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.024636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.640195 (E_RNA) where: Base-Base interactions energy: -586.812 where: short stacking energy: -261.743 Base-Backbone interact. energy: 2.030 local terms energy: -278.857763 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -847.179801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.179801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.121442 (E_RNA) where: Base-Base interactions energy: -596.386 where: short stacking energy: -242.167 Base-Backbone interact. energy: 0.073 local terms energy: -253.809225 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -68.989 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -822.325155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.325155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.085129 (E_RNA) where: Base-Base interactions energy: -562.934 where: short stacking energy: -248.297 Base-Backbone interact. energy: -0.746 local terms energy: -260.404333 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -66.696 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -773.978941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.978941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.302818 (E_RNA) where: Base-Base interactions energy: -531.283 where: short stacking energy: -227.334 Base-Backbone interact. energy: -1.033 local terms energy: -251.986989 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -62.277 Dist. restrs. and SS energy: 10.324 (S_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: 124 Temperature: 0.900000 Total energy: -1099.999368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.999368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.160725 (E_RNA) where: Base-Base interactions energy: -749.839 where: short stacking energy: -337.038 Base-Backbone interact. energy: -3.161 local terms energy: -348.160724 where: bonds (distance) C4'-P energy: -58.083 bonds (distance) P-C4' energy: -73.142 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -53.718 tors. eta vs tors. theta energy: -94.265 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1087.408935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.408935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.593398 (E_RNA) where: Base-Base interactions energy: -761.516 where: short stacking energy: -328.359 Base-Backbone interact. energy: -2.632 local terms energy: -324.445436 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -72.195 flat angles P-C4'-P energy: -52.378 tors. eta vs tors. theta energy: -88.891 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1037.476155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.476155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.044712 (E_RNA) where: Base-Base interactions energy: -705.059 where: short stacking energy: -310.067 Base-Backbone interact. energy: -2.168 local terms energy: -330.818023 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -70.648 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -90.966 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: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -997.576679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.576679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.676376 (E_RNA) where: Base-Base interactions energy: -702.577 where: short stacking energy: -314.798 Base-Backbone interact. energy: -0.271 local terms energy: -295.827883 where: bonds (distance) C4'-P energy: -60.187 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -91.566 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: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -956.936904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.936904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.218793 (E_RNA) where: Base-Base interactions energy: -658.901 where: short stacking energy: -299.433 Base-Backbone interact. energy: 0.134 local terms energy: -299.451313 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -66.478 flat angles P-C4'-P energy: -44.228 tors. eta vs tors. theta energy: -82.565 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -920.767248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.767248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.918481 (E_RNA) where: Base-Base interactions energy: -640.672 where: short stacking energy: -276.262 Base-Backbone interact. energy: -1.518 local terms energy: -278.729293 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -67.081 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -72.276 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -875.017994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.017994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.872471 (E_RNA) where: Base-Base interactions energy: -617.673 where: short stacking energy: -266.646 Base-Backbone interact. energy: -1.027 local terms energy: -257.173418 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -65.794 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -828.413373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.413373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.095510 (E_RNA) where: Base-Base interactions energy: -581.229 where: short stacking energy: -253.154 Base-Backbone interact. energy: -0.982 local terms energy: -246.884656 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -56.452 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: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -832.621952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.621952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.114282 (E_RNA) where: Base-Base interactions energy: -587.887 where: short stacking energy: -252.442 Base-Backbone interact. energy: -3.247 local terms energy: -242.980369 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -796.007821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.007821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.482462 (E_RNA) where: Base-Base interactions energy: -557.791 where: short stacking energy: -237.959 Base-Backbone interact. energy: -2.327 local terms energy: -243.363997 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -65.822 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1127.612618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.612618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.253606 (E_RNA) where: Base-Base interactions energy: -784.491 where: short stacking energy: -330.602 Base-Backbone interact. energy: -3.689 local terms energy: -340.073531 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -64.500 flat angles C4'-P-C4' energy: -68.029 flat angles P-C4'-P energy: -49.812 tors. eta vs tors. theta energy: -96.213 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1066.670562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.670562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.884445 (E_RNA) where: Base-Base interactions energy: -732.884 where: short stacking energy: -337.967 Base-Backbone interact. energy: -0.822 local terms energy: -333.178644 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -63.970 flat angles C4'-P-C4' energy: -66.684 flat angles P-C4'-P energy: -48.777 tors. eta vs tors. theta energy: -94.722 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1087.932223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.932223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.561354 (E_RNA) where: Base-Base interactions energy: -770.594 where: short stacking energy: -323.400 Base-Backbone interact. energy: 1.218 local terms energy: -319.185295 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -73.248 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -88.647 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: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -996.274249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.274249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.728184 (E_RNA) where: Base-Base interactions energy: -682.056 where: short stacking energy: -300.520 Base-Backbone interact. energy: -1.310 local terms energy: -314.362873 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -65.210 flat angles P-C4'-P energy: -48.905 tors. eta vs tors. theta energy: -90.321 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -927.707449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.707449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.593139 (E_RNA) where: Base-Base interactions energy: -653.736 where: short stacking energy: -279.299 Base-Backbone interact. energy: 2.542 local terms energy: -278.399409 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 1.886 (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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -882.062866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.062866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.286037 (E_RNA) where: Base-Base interactions energy: -619.915 where: short stacking energy: -268.893 Base-Backbone interact. energy: -0.788 local terms energy: -263.582500 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -72.369 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -876.904033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.904033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.176973 (E_RNA) where: Base-Base interactions energy: -595.627 where: short stacking energy: -263.285 Base-Backbone interact. energy: 0.338 local terms energy: -282.888187 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -57.091 flat angles C4'-P-C4' energy: -64.587 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -70.946 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -865.503304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.503304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.348554 (E_RNA) where: Base-Base interactions energy: -582.085 where: short stacking energy: -250.229 Base-Backbone interact. energy: -1.942 local terms energy: -282.321649 where: bonds (distance) C4'-P energy: -60.392 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -805.275894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.275894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.465864 (E_RNA) where: Base-Base interactions energy: -561.913 where: short stacking energy: -224.422 Base-Backbone interact. energy: -1.751 local terms energy: -242.801562 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -743.052154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.052154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.840140 (E_RNA) where: Base-Base interactions energy: -535.484 where: short stacking energy: -234.376 Base-Backbone interact. energy: -0.700 local terms energy: -215.656323 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -55.523 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1141.929525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.929525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.488357 (E_RNA) where: Base-Base interactions energy: -786.717 where: short stacking energy: -343.728 Base-Backbone interact. energy: -3.187 local terms energy: -352.584528 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -72.538 flat angles C4'-P-C4' energy: -71.388 flat angles P-C4'-P energy: -51.595 tors. eta vs tors. theta energy: -96.624 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: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1073.784015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.784015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.461130 (E_RNA) where: Base-Base interactions energy: -745.536 where: short stacking energy: -337.736 Base-Backbone interact. energy: -0.433 local terms energy: -328.492239 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -69.846 flat angles P-C4'-P energy: -48.529 tors. eta vs tors. theta energy: -92.559 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1073.876486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.876486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.185727 (E_RNA) where: Base-Base interactions energy: -762.918 where: short stacking energy: -320.973 Base-Backbone interact. energy: -0.194 local terms energy: -311.072952 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -65.356 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -85.817 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: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -983.679104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.679104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.856882 (E_RNA) where: Base-Base interactions energy: -666.769 where: short stacking energy: -288.668 Base-Backbone interact. energy: -2.389 local terms energy: -316.699304 where: bonds (distance) C4'-P energy: -65.431 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -85.044 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -938.420444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.420444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.338088 (E_RNA) where: Base-Base interactions energy: -659.287 where: short stacking energy: -295.744 Base-Backbone interact. energy: 3.308 local terms energy: -283.359178 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -76.864 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: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -886.789686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.789686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.712618 (E_RNA) where: Base-Base interactions energy: -605.513 where: short stacking energy: -262.131 Base-Backbone interact. energy: 0.132 local terms energy: -282.331911 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -67.511 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: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -879.459217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.459217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.367401 (E_RNA) where: Base-Base interactions energy: -589.329 where: short stacking energy: -269.745 Base-Backbone interact. energy: 2.465 local terms energy: -293.502715 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -45.540 tors. eta vs tors. theta energy: -77.723 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -870.718403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.718403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.379474 (E_RNA) where: Base-Base interactions energy: -601.540 where: short stacking energy: -237.109 Base-Backbone interact. energy: -1.951 local terms energy: -267.888313 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -65.850 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -814.826967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.826967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.186558 (E_RNA) where: Base-Base interactions energy: -566.319 where: short stacking energy: -229.590 Base-Backbone interact. energy: -1.205 local terms energy: -248.662079 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -785.362445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.362445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.062368 (E_RNA) where: Base-Base interactions energy: -539.284 where: short stacking energy: -245.519 Base-Backbone interact. energy: -0.646 local terms energy: -251.132044 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -70.643 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1131.684168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.684168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.856040 (E_RNA) where: Base-Base interactions energy: -798.118 where: short stacking energy: -338.697 Base-Backbone interact. energy: -1.611 local terms energy: -332.127179 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -56.893 tors. eta vs tors. theta energy: -91.870 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1099.309749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.309749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.875005 (E_RNA) where: Base-Base interactions energy: -785.797 where: short stacking energy: -335.103 Base-Backbone interact. energy: 0.839 local terms energy: -314.917127 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -65.398 flat angles P-C4'-P energy: -51.798 tors. eta vs tors. theta energy: -93.660 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1058.873289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.873289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.521178 (E_RNA) where: Base-Base interactions energy: -733.945 where: short stacking energy: -312.683 Base-Backbone interact. energy: -0.952 local terms energy: -324.624596 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -67.638 flat angles P-C4'-P energy: -55.273 tors. eta vs tors. theta energy: -90.496 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: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1005.983744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.983744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.749491 (E_RNA) where: Base-Base interactions energy: -702.124 where: short stacking energy: -312.583 Base-Backbone interact. energy: -1.738 local terms energy: -302.887641 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -61.411 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -89.525 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -926.106616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.106616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.582704 (E_RNA) where: Base-Base interactions energy: -647.183 where: short stacking energy: -304.161 Base-Backbone interact. energy: 1.610 local terms energy: -283.009046 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -64.907 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -84.260 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -890.613194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.613194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.640048 (E_RNA) where: Base-Base interactions energy: -610.405 where: short stacking energy: -261.249 Base-Backbone interact. energy: -0.556 local terms energy: -280.678760 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -896.600857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.600857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.977900 (E_RNA) where: Base-Base interactions energy: -600.996 where: short stacking energy: -282.076 Base-Backbone interact. energy: 0.766 local terms energy: -297.748356 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -67.679 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -77.407 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: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -847.506889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.506889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.581353 (E_RNA) where: Base-Base interactions energy: -574.980 where: short stacking energy: -235.549 Base-Backbone interact. energy: -1.661 local terms energy: -271.940696 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -63.658 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -844.359970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.359970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.107071 (E_RNA) where: Base-Base interactions energy: -591.770 where: short stacking energy: -249.135 Base-Backbone interact. energy: 5.868 local terms energy: -259.205843 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -63.254 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -773.200347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.200347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.088601 (E_RNA) where: Base-Base interactions energy: -540.628 where: short stacking energy: -205.374 Base-Backbone interact. energy: 0.009 local terms energy: -233.469679 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -51.223 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1121.888166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.888166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.422354 (E_RNA) where: Base-Base interactions energy: -796.998 where: short stacking energy: -340.958 Base-Backbone interact. energy: 0.410 local terms energy: -325.834701 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -67.811 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -93.322 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: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1095.314524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.314524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.655618 (E_RNA) where: Base-Base interactions energy: -770.558 where: short stacking energy: -335.652 Base-Backbone interact. energy: -1.484 local terms energy: -323.614024 where: bonds (distance) C4'-P energy: -61.418 bonds (distance) P-C4' energy: -66.665 flat angles C4'-P-C4' energy: -67.621 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -93.475 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1026.259603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.259603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.743214 (E_RNA) where: Base-Base interactions energy: -698.984 where: short stacking energy: -307.283 Base-Backbone interact. energy: -1.917 local terms energy: -325.841426 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -67.948 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -85.484 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1041.909638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.909638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.960124 (E_RNA) where: Base-Base interactions energy: -738.210 where: short stacking energy: -332.865 Base-Backbone interact. energy: 3.189 local terms energy: -307.939040 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -93.814 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: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -903.820403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.820403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.101014 (E_RNA) where: Base-Base interactions energy: -633.824 where: short stacking energy: -274.119 Base-Backbone interact. energy: -1.571 local terms energy: -269.706485 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -64.800 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -70.303 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -882.007350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.007350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.988045 (E_RNA) where: Base-Base interactions energy: -623.126 where: short stacking energy: -264.481 Base-Backbone interact. energy: 1.531 local terms energy: -263.393181 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -74.235 Dist. restrs. and SS energy: 2.981 (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: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -889.396718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.396718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.452445 (E_RNA) where: Base-Base interactions energy: -625.106 where: short stacking energy: -279.226 Base-Backbone interact. energy: -0.287 local terms energy: -265.059942 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -73.903 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -826.315964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.315964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.751275 (E_RNA) where: Base-Base interactions energy: -573.553 where: short stacking energy: -238.123 Base-Backbone interact. energy: 2.745 local terms energy: -256.943053 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -58.185 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -789.726073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.726073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.176310 (E_RNA) where: Base-Base interactions energy: -550.943 where: short stacking energy: -236.420 Base-Backbone interact. energy: 0.407 local terms energy: -239.640042 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -818.466397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.466397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.093780 (E_RNA) where: Base-Base interactions energy: -592.200 where: short stacking energy: -256.840 Base-Backbone interact. energy: 0.232 local terms energy: -227.125294 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -64.466 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1130.808375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.808375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.388101 (E_RNA) where: Base-Base interactions energy: -780.795 where: short stacking energy: -339.773 Base-Backbone interact. energy: 0.037 local terms energy: -350.630375 where: bonds (distance) C4'-P energy: -61.330 bonds (distance) P-C4' energy: -68.846 flat angles C4'-P-C4' energy: -72.739 flat angles P-C4'-P energy: -52.995 tors. eta vs tors. theta energy: -94.720 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: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1124.784107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.784107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.172399 (E_RNA) where: Base-Base interactions energy: -782.298 where: short stacking energy: -338.840 Base-Backbone interact. energy: 1.137 local terms energy: -344.011133 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -65.188 flat angles C4'-P-C4' energy: -75.434 flat angles P-C4'-P energy: -47.372 tors. eta vs tors. theta energy: -94.672 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1024.334150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.334150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.175097 (E_RNA) where: Base-Base interactions energy: -697.337 where: short stacking energy: -316.890 Base-Backbone interact. energy: -1.437 local terms energy: -326.401037 where: bonds (distance) C4'-P energy: -65.300 bonds (distance) P-C4' energy: -69.767 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -94.101 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -997.888688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.888688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.405456 (E_RNA) where: Base-Base interactions energy: -699.880 where: short stacking energy: -293.967 Base-Backbone interact. energy: -0.269 local terms energy: -298.255935 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -70.392 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -79.764 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -888.324022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.324022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.599724 (E_RNA) where: Base-Base interactions energy: -620.893 where: short stacking energy: -266.246 Base-Backbone interact. energy: -2.555 local terms energy: -266.150877 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -64.778 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -70.431 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -888.806579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.806579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.537953 (E_RNA) where: Base-Base interactions energy: -613.619 where: short stacking energy: -256.411 Base-Backbone interact. energy: 0.151 local terms energy: -276.069791 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -70.288 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -71.941 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -851.835108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.835108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.370478 (E_RNA) where: Base-Base interactions energy: -596.793 where: short stacking energy: -257.756 Base-Backbone interact. energy: -1.160 local terms energy: -254.418092 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -61.349 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -836.993988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.993988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.570534 (E_RNA) where: Base-Base interactions energy: -579.358 where: short stacking energy: -238.664 Base-Backbone interact. energy: -2.885 local terms energy: -255.327544 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -786.880979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.880979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.334733 (E_RNA) where: Base-Base interactions energy: -539.587 where: short stacking energy: -227.073 Base-Backbone interact. energy: -2.331 local terms energy: -246.416825 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -817.716738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.716738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.765170 (E_RNA) where: Base-Base interactions energy: -572.846 where: short stacking energy: -248.161 Base-Backbone interact. energy: -1.178 local terms energy: -244.741094 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -61.806 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1132.711052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.711052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.886173 (E_RNA) where: Base-Base interactions energy: -787.623 where: short stacking energy: -342.910 Base-Backbone interact. energy: 1.215 local terms energy: -347.477680 where: bonds (distance) C4'-P energy: -66.231 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -75.924 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -98.816 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: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1112.560889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.560889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.961379 (E_RNA) where: Base-Base interactions energy: -778.078 where: short stacking energy: -335.136 Base-Backbone interact. energy: -1.493 local terms energy: -333.390799 where: bonds (distance) C4'-P energy: -66.543 bonds (distance) P-C4' energy: -63.689 flat angles C4'-P-C4' energy: -69.513 flat angles P-C4'-P energy: -45.797 tors. eta vs tors. theta energy: -87.849 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1031.211387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.211387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.915279 (E_RNA) where: Base-Base interactions energy: -703.677 where: short stacking energy: -312.795 Base-Backbone interact. energy: -1.234 local terms energy: -327.004395 where: bonds (distance) C4'-P energy: -62.671 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -64.897 flat angles P-C4'-P energy: -48.262 tors. eta vs tors. theta energy: -91.053 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: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -976.466081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.466081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.807487 (E_RNA) where: Base-Base interactions energy: -691.381 where: short stacking energy: -297.007 Base-Backbone interact. energy: 0.726 local terms energy: -286.152830 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -81.511 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -944.364901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.364901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.329957 (E_RNA) where: Base-Base interactions energy: -652.103 where: short stacking energy: -302.255 Base-Backbone interact. energy: -0.604 local terms energy: -296.622148 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -63.488 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -85.959 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -892.308484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.308484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.545125 (E_RNA) where: Base-Base interactions energy: -606.215 where: short stacking energy: -265.444 Base-Backbone interact. energy: -2.448 local terms energy: -283.882824 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -894.742017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.742017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.504798 (E_RNA) where: Base-Base interactions energy: -606.199 where: short stacking energy: -263.818 Base-Backbone interact. energy: -1.268 local terms energy: -290.037743 where: bonds (distance) C4'-P energy: -62.263 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -81.889 Dist. restrs. and SS energy: 2.763 (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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -843.433501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.433501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.103892 (E_RNA) where: Base-Base interactions energy: -577.961 where: short stacking energy: -250.634 Base-Backbone interact. energy: -0.967 local terms energy: -265.176254 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -63.063 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: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -837.528464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.528464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.961445 (E_RNA) where: Base-Base interactions energy: -580.358 where: short stacking energy: -229.314 Base-Backbone interact. energy: 0.831 local terms energy: -259.434411 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -64.124 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -61.707 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: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -783.166332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.166332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.914613 (E_RNA) where: Base-Base interactions energy: -550.319 where: short stacking energy: -215.912 Base-Backbone interact. energy: -1.407 local terms energy: -232.188524 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -53.618 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1132.905919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.905919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.959108 (E_RNA) where: Base-Base interactions energy: -793.777 where: short stacking energy: -344.620 Base-Backbone interact. energy: -1.112 local terms energy: -338.069579 where: bonds (distance) C4'-P energy: -58.858 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -78.039 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -91.403 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1097.223158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.223158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.945475 (E_RNA) where: Base-Base interactions energy: -772.699 where: short stacking energy: -342.271 Base-Backbone interact. energy: 3.050 local terms energy: -328.297207 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -65.102 flat angles C4'-P-C4' energy: -68.466 flat angles P-C4'-P energy: -49.938 tors. eta vs tors. theta energy: -92.144 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: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1034.115975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.115975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.817332 (E_RNA) where: Base-Base interactions energy: -704.284 where: short stacking energy: -312.131 Base-Backbone interact. energy: -0.162 local terms energy: -330.371966 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -60.392 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -54.290 tors. eta vs tors. theta energy: -91.735 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: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1007.649608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.649608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.983085 (E_RNA) where: Base-Base interactions energy: -696.106 where: short stacking energy: -292.417 Base-Backbone interact. energy: -2.210 local terms energy: -310.667044 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -67.103 flat angles P-C4'-P energy: -48.502 tors. eta vs tors. theta energy: -80.995 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: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -949.045848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.045848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.940303 (E_RNA) where: Base-Base interactions energy: -657.464 where: short stacking energy: -281.936 Base-Backbone interact. energy: -0.937 local terms energy: -295.539323 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -66.047 flat angles C4'-P-C4' energy: -60.815 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -73.238 Dist. restrs. and SS energy: 4.894 (S_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: 131 Temperature: 1.150000 Total energy: -910.209348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.209348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.322652 (E_RNA) where: Base-Base interactions energy: -634.740 where: short stacking energy: -290.881 Base-Backbone interact. energy: -0.354 local terms energy: -277.228712 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -872.618218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.618218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.337259 (E_RNA) where: Base-Base interactions energy: -591.834 where: short stacking energy: -259.582 Base-Backbone interact. energy: -1.200 local terms energy: -280.303125 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -72.500 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -79.888 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -845.253366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.253366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.458355 (E_RNA) where: Base-Base interactions energy: -592.105 where: short stacking energy: -234.702 Base-Backbone interact. energy: -1.199 local terms energy: -253.153755 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -55.072 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -808.080154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.080154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.613327 (E_RNA) where: Base-Base interactions energy: -565.496 where: short stacking energy: -235.325 Base-Backbone interact. energy: -0.580 local terms energy: -242.537375 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -769.653239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.653239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.430605 (E_RNA) where: Base-Base interactions energy: -543.406 where: short stacking energy: -213.507 Base-Backbone interact. energy: 0.430 local terms energy: -227.454039 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -45.675 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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1129.729134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.729134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.964489 (E_RNA) where: Base-Base interactions energy: -781.355 where: short stacking energy: -346.279 Base-Backbone interact. energy: 1.722 local terms energy: -350.331969 where: bonds (distance) C4'-P energy: -71.721 bonds (distance) P-C4' energy: -64.021 flat angles C4'-P-C4' energy: -77.078 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -91.860 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1103.989022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.989022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.445024 (E_RNA) where: Base-Base interactions energy: -762.023 where: short stacking energy: -323.235 Base-Backbone interact. energy: -1.833 local terms energy: -340.588992 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -63.404 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -51.612 tors. eta vs tors. theta energy: -96.921 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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1025.821413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.821413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.218057 (E_RNA) where: Base-Base interactions energy: -703.732 where: short stacking energy: -297.576 Base-Backbone interact. energy: -0.134 local terms energy: -322.351355 where: bonds (distance) C4'-P energy: -65.957 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -49.281 tors. eta vs tors. theta energy: -90.381 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1013.447710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.447710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.303548 (E_RNA) where: Base-Base interactions energy: -716.684 where: short stacking energy: -324.070 Base-Backbone interact. energy: 3.710 local terms energy: -301.329985 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -87.634 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: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -951.388512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.388512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.274882 (E_RNA) where: Base-Base interactions energy: -641.363 where: short stacking energy: -281.827 Base-Backbone interact. energy: -0.804 local terms energy: -314.107537 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -88.613 Dist. restrs. and SS energy: 4.886 (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: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -893.185096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.185096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.768154 (E_RNA) where: Base-Base interactions energy: -632.131 where: short stacking energy: -275.714 Base-Backbone interact. energy: -1.025 local terms energy: -260.612832 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -69.160 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -845.688662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.688662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.173822 (E_RNA) where: Base-Base interactions energy: -598.375 where: short stacking energy: -247.951 Base-Backbone interact. energy: 3.685 local terms energy: -251.483766 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -59.712 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -875.041361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.041361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.365928 (E_RNA) where: Base-Base interactions energy: -599.795 where: short stacking energy: -275.316 Base-Backbone interact. energy: 0.676 local terms energy: -282.246726 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -60.734 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -49.144 tors. eta vs tors. theta energy: -77.872 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -807.505551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.505551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.104595 (E_RNA) where: Base-Base interactions energy: -566.564 where: short stacking energy: -239.836 Base-Backbone interact. energy: 3.124 local terms energy: -244.663891 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -60.588 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -58.534 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -772.455220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.455220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.384346 (E_RNA) where: Base-Base interactions energy: -528.025 where: short stacking energy: -222.723 Base-Backbone interact. energy: 0.391 local terms energy: -245.749448 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1134.740449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.740449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.434497 (E_RNA) where: Base-Base interactions energy: -790.171 where: short stacking energy: -338.618 Base-Backbone interact. energy: 0.489 local terms energy: -345.752496 where: bonds (distance) C4'-P energy: -61.821 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -74.399 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -93.401 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1133.955079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.955079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.588900 (E_RNA) where: Base-Base interactions energy: -791.604 where: short stacking energy: -344.883 Base-Backbone interact. energy: -1.696 local terms energy: -341.288716 where: bonds (distance) C4'-P energy: -61.445 bonds (distance) P-C4' energy: -65.143 flat angles C4'-P-C4' energy: -75.293 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -97.091 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: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1012.368968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.368968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.976974 (E_RNA) where: Base-Base interactions energy: -692.467 where: short stacking energy: -307.702 Base-Backbone interact. energy: 1.897 local terms energy: -322.407139 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -64.265 flat angles C4'-P-C4' energy: -73.575 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -85.129 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1040.872668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.872668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.854053 (E_RNA) where: Base-Base interactions energy: -716.820 where: short stacking energy: -313.698 Base-Backbone interact. energy: 0.621 local terms energy: -325.655483 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -64.108 flat angles C4'-P-C4' energy: -71.334 flat angles P-C4'-P energy: -50.293 tors. eta vs tors. theta energy: -90.082 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: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -929.313646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.313646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.569917 (E_RNA) where: Base-Base interactions energy: -632.156 where: short stacking energy: -279.692 Base-Backbone interact. energy: -2.300 local terms energy: -300.114129 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -58.151 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -78.838 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -932.644435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.644435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.130465 (E_RNA) where: Base-Base interactions energy: -668.720 where: short stacking energy: -296.555 Base-Backbone interact. energy: -0.642 local terms energy: -263.768873 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -80.913 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -918.895609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.895609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.452187 (E_RNA) where: Base-Base interactions energy: -627.813 where: short stacking energy: -290.931 Base-Backbone interact. energy: -1.038 local terms energy: -290.601661 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -84.692 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: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -825.002352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.002352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.397163 (E_RNA) where: Base-Base interactions energy: -571.712 where: short stacking energy: -253.167 Base-Backbone interact. energy: 0.789 local terms energy: -254.473881 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -67.193 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -814.475438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.475438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.493195 (E_RNA) where: Base-Base interactions energy: -561.111 where: short stacking energy: -244.185 Base-Backbone interact. energy: -2.265 local terms energy: -252.117182 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -64.838 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -790.985721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.985721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.774916 (E_RNA) where: Base-Base interactions energy: -552.833 where: short stacking energy: -230.684 Base-Backbone interact. energy: -0.368 local terms energy: -238.573985 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1135.895087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.895087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.126541 (E_RNA) where: Base-Base interactions energy: -792.272 where: short stacking energy: -344.216 Base-Backbone interact. energy: -1.443 local terms energy: -342.411504 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -65.277 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -51.929 tors. eta vs tors. theta energy: -94.184 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: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1099.751436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.751436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.328144 (E_RNA) where: Base-Base interactions energy: -782.521 where: short stacking energy: -341.394 Base-Backbone interact. energy: -0.863 local terms energy: -316.943853 where: bonds (distance) C4'-P energy: -59.632 bonds (distance) P-C4' energy: -67.204 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -92.507 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: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1039.080607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.080607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.737578 (E_RNA) where: Base-Base interactions energy: -704.438 where: short stacking energy: -300.138 Base-Backbone interact. energy: 3.145 local terms energy: -338.444487 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -66.886 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -92.820 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: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -995.050848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.050848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.871989 (E_RNA) where: Base-Base interactions energy: -677.746 where: short stacking energy: -306.903 Base-Backbone interact. energy: -1.121 local terms energy: -317.004997 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -65.028 flat angles P-C4'-P energy: -51.684 tors. eta vs tors. theta energy: -91.104 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: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -946.227895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.227895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.163137 (E_RNA) where: Base-Base interactions energy: -652.441 where: short stacking energy: -287.393 Base-Backbone interact. energy: -1.814 local terms energy: -292.908043 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -80.383 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -925.037855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.037855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.079486 (E_RNA) where: Base-Base interactions energy: -638.604 where: short stacking energy: -258.943 Base-Backbone interact. energy: -1.395 local terms energy: -290.080180 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -69.426 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -71.576 Dist. restrs. and SS energy: 5.042 (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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -865.389126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.389126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.849226 (E_RNA) where: Base-Base interactions energy: -594.065 where: short stacking energy: -251.767 Base-Backbone interact. energy: -1.932 local terms energy: -270.851911 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -67.243 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -66.753 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: 134 Temperature: 1.250000 Total energy: -878.993255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.993255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.742454 (E_RNA) where: Base-Base interactions energy: -616.473 where: short stacking energy: -268.857 Base-Backbone interact. energy: -1.343 local terms energy: -261.926369 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -71.777 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -800.852474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.852474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.175006 (E_RNA) where: Base-Base interactions energy: -567.486 where: short stacking energy: -240.609 Base-Backbone interact. energy: 2.021 local terms energy: -235.709968 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -797.900508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.900508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.579829 (E_RNA) where: Base-Base interactions energy: -555.488 where: short stacking energy: -233.782 Base-Backbone interact. energy: -1.207 local terms energy: -242.884465 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1131.264239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.264239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.543885 (E_RNA) where: Base-Base interactions energy: -784.155 where: short stacking energy: -343.450 Base-Backbone interact. energy: 0.153 local terms energy: -347.541939 where: bonds (distance) C4'-P energy: -61.922 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -72.405 flat angles P-C4'-P energy: -56.028 tors. eta vs tors. theta energy: -101.261 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: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1112.604709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.604709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.720831 (E_RNA) where: Base-Base interactions energy: -782.966 where: short stacking energy: -337.913 Base-Backbone interact. energy: -0.429 local terms energy: -329.325397 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -60.013 flat angles C4'-P-C4' energy: -65.983 flat angles P-C4'-P energy: -48.285 tors. eta vs tors. theta energy: -91.065 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1046.585546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.585546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.087620 (E_RNA) where: Base-Base interactions energy: -728.322 where: short stacking energy: -322.765 Base-Backbone interact. energy: -2.662 local terms energy: -316.103693 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -65.753 flat angles C4'-P-C4' energy: -67.087 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -97.104 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: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1018.641783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.641783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.137146 (E_RNA) where: Base-Base interactions energy: -707.362 where: short stacking energy: -319.183 Base-Backbone interact. energy: 0.950 local terms energy: -312.725000 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -70.199 flat angles P-C4'-P energy: -58.189 tors. eta vs tors. theta energy: -82.253 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -933.276424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.276424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.538532 (E_RNA) where: Base-Base interactions energy: -654.554 where: short stacking energy: -299.539 Base-Backbone interact. energy: -0.192 local terms energy: -278.792393 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -57.485 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -85.289 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -917.986984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.986984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.716700 (E_RNA) where: Base-Base interactions energy: -649.681 where: short stacking energy: -288.171 Base-Backbone interact. energy: -1.746 local terms energy: -272.289730 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -74.891 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -846.479466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.479466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.117304 (E_RNA) where: Base-Base interactions energy: -580.215 where: short stacking energy: -249.290 Base-Backbone interact. energy: -0.822 local terms energy: -266.080524 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -56.376 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -866.876567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.876567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.394243 (E_RNA) where: Base-Base interactions energy: -605.254 where: short stacking energy: -263.658 Base-Backbone interact. energy: -1.393 local terms energy: -260.746523 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -65.135 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -804.739289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.739289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.239497 (E_RNA) where: Base-Base interactions energy: -561.285 where: short stacking energy: -238.394 Base-Backbone interact. energy: -1.305 local terms energy: -242.649498 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -54.938 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -738.011250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.011250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.070253 (E_RNA) where: Base-Base interactions energy: -502.294 where: short stacking energy: -210.680 Base-Backbone interact. energy: 1.970 local terms energy: -239.745856 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -54.700 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1116.535755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.535755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.742107 (E_RNA) where: Base-Base interactions energy: -783.731 where: short stacking energy: -346.443 Base-Backbone interact. energy: -1.156 local terms energy: -331.855914 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -70.897 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -96.551 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1115.024697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.024697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.261655 (E_RNA) where: Base-Base interactions energy: -784.647 where: short stacking energy: -328.109 Base-Backbone interact. energy: -0.634 local terms energy: -329.981014 where: bonds (distance) C4'-P energy: -67.069 bonds (distance) P-C4' energy: -61.708 flat angles C4'-P-C4' energy: -75.277 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -89.199 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1035.118445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.118445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.519988 (E_RNA) where: Base-Base interactions energy: -713.644 where: short stacking energy: -319.448 Base-Backbone interact. energy: -1.554 local terms energy: -320.322052 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -67.154 flat angles C4'-P-C4' energy: -70.280 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -89.777 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: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -993.624206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.624206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.899552 (E_RNA) where: Base-Base interactions energy: -701.994 where: short stacking energy: -296.374 Base-Backbone interact. energy: -2.053 local terms energy: -290.852530 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -87.761 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -916.685303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.685303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.578274 (E_RNA) where: Base-Base interactions energy: -630.919 where: short stacking energy: -263.172 Base-Backbone interact. energy: -1.323 local terms energy: -285.336544 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -64.614 flat angles C4'-P-C4' energy: -61.947 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 0.893 (S_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: 136 Temperature: 1.150000 Total energy: -908.040094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.040094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.412489 (E_RNA) where: Base-Base interactions energy: -630.695 where: short stacking energy: -265.307 Base-Backbone interact. energy: -0.873 local terms energy: -281.844826 where: bonds (distance) C4'-P energy: -63.018 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: 5.372 (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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -883.572713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.572713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.652380 (E_RNA) where: Base-Base interactions energy: -600.056 where: short stacking energy: -274.910 Base-Backbone interact. energy: -0.109 local terms energy: -284.487241 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -60.505 flat angles C4'-P-C4' energy: -64.219 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -68.905 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -855.835862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.835862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.497584 (E_RNA) where: Base-Base interactions energy: -584.191 where: short stacking energy: -247.735 Base-Backbone interact. energy: -0.213 local terms energy: -272.093522 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -66.305 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: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -812.764238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.764238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.089626 (E_RNA) where: Base-Base interactions energy: -575.251 where: short stacking energy: -253.697 Base-Backbone interact. energy: -0.435 local terms energy: -237.404368 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -60.337 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: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -779.347807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.347807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.235787 (E_RNA) where: Base-Base interactions energy: -554.775 where: short stacking energy: -238.644 Base-Backbone interact. energy: 3.396 local terms energy: -228.856252 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -58.996 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1114.430672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.430672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.424832 (E_RNA) where: Base-Base interactions energy: -774.291 where: short stacking energy: -326.560 Base-Backbone interact. energy: -2.081 local terms energy: -339.053450 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -71.030 flat angles C4'-P-C4' energy: -76.137 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -90.345 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: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1105.614573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.614573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.233319 (E_RNA) where: Base-Base interactions energy: -782.925 where: short stacking energy: -338.680 Base-Backbone interact. energy: 0.036 local terms energy: -323.345115 where: bonds (distance) C4'-P energy: -62.229 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -93.805 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1051.019853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.019853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.550340 (E_RNA) where: Base-Base interactions energy: -725.787 where: short stacking energy: -316.060 Base-Backbone interact. energy: -1.471 local terms energy: -324.292094 where: bonds (distance) C4'-P energy: -60.102 bonds (distance) P-C4' energy: -62.847 flat angles C4'-P-C4' energy: -65.546 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -87.368 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: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -995.125248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.125248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.692693 (E_RNA) where: Base-Base interactions energy: -688.825 where: short stacking energy: -297.271 Base-Backbone interact. energy: -2.364 local terms energy: -304.504123 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -69.323 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -84.516 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: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -931.961319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.961319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.537641 (E_RNA) where: Base-Base interactions energy: -650.937 where: short stacking energy: -288.026 Base-Backbone interact. energy: 2.903 local terms energy: -284.503618 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -65.302 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -71.921 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: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -898.981575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.981575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.448373 (E_RNA) where: Base-Base interactions energy: -629.892 where: short stacking energy: -269.324 Base-Backbone interact. energy: 0.709 local terms energy: -275.264906 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -67.894 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -881.115508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.115508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.574392 (E_RNA) where: Base-Base interactions energy: -612.779 where: short stacking energy: -252.111 Base-Backbone interact. energy: 0.431 local terms energy: -270.225935 where: bonds (distance) C4'-P energy: -58.646 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: 1.459 (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: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -863.584876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.584876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.123805 (E_RNA) where: Base-Base interactions energy: -581.865 where: short stacking energy: -249.815 Base-Backbone interact. energy: -0.582 local terms energy: -281.676658 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -68.680 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -72.827 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -815.357815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.357815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.937063 (E_RNA) where: Base-Base interactions energy: -570.507 where: short stacking energy: -230.625 Base-Backbone interact. energy: 3.387 local terms energy: -248.817370 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -49.981 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: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -761.296948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.296948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.102424 (E_RNA) where: Base-Base interactions energy: -530.289 where: short stacking energy: -225.654 Base-Backbone interact. energy: -0.369 local terms energy: -232.444461 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 1.805 (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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1125.039051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.039051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.120176 (E_RNA) where: Base-Base interactions energy: -786.529 where: short stacking energy: -347.274 Base-Backbone interact. energy: 0.945 local terms energy: -339.536299 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -74.064 flat angles P-C4'-P energy: -52.185 tors. eta vs tors. theta energy: -93.931 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1097.716755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.716755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.152742 (E_RNA) where: Base-Base interactions energy: -764.339 where: short stacking energy: -323.979 Base-Backbone interact. energy: -1.551 local terms energy: -332.262813 where: bonds (distance) C4'-P energy: -59.794 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -72.378 flat angles P-C4'-P energy: -53.632 tors. eta vs tors. theta energy: -86.897 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1031.892396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.892396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.801938 (E_RNA) where: Base-Base interactions energy: -721.331 where: short stacking energy: -324.681 Base-Backbone interact. energy: 0.314 local terms energy: -311.785184 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -68.778 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -87.017 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: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -998.647303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.647303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.929861 (E_RNA) where: Base-Base interactions energy: -680.733 where: short stacking energy: -308.887 Base-Backbone interact. energy: 0.587 local terms energy: -318.784072 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -66.981 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -92.150 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -934.624930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.624930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.863801 (E_RNA) where: Base-Base interactions energy: -663.595 where: short stacking energy: -284.283 Base-Backbone interact. energy: -2.077 local terms energy: -275.191740 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -70.110 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -935.873489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.873489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.658780 (E_RNA) where: Base-Base interactions energy: -652.671 where: short stacking energy: -278.225 Base-Backbone interact. energy: 2.718 local terms energy: -286.705511 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -79.192 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -880.724823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.724823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.281253 (E_RNA) where: Base-Base interactions energy: -614.858 where: short stacking energy: -257.274 Base-Backbone interact. energy: -1.458 local terms energy: -264.964970 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -57.264 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: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -859.874794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.874794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.137987 (E_RNA) where: Base-Base interactions energy: -595.497 where: short stacking energy: -245.345 Base-Backbone interact. energy: 0.054 local terms energy: -264.694931 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -72.090 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -807.664955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.664955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.915729 (E_RNA) where: Base-Base interactions energy: -553.058 where: short stacking energy: -216.607 Base-Backbone interact. energy: -0.409 local terms energy: -254.449198 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -64.951 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -806.301000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.301000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.094364 (E_RNA) where: Base-Base interactions energy: -563.305 where: short stacking energy: -241.538 Base-Backbone interact. energy: -0.639 local terms energy: -243.150223 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -66.305 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1138.589939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.589939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.026993 (E_RNA) where: Base-Base interactions energy: -801.898 where: short stacking energy: -354.885 Base-Backbone interact. energy: -1.098 local terms energy: -336.030942 where: bonds (distance) C4'-P energy: -66.375 bonds (distance) P-C4' energy: -59.098 flat angles C4'-P-C4' energy: -71.163 flat angles P-C4'-P energy: -48.723 tors. eta vs tors. theta energy: -90.672 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: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1090.065207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.065207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.290780 (E_RNA) where: Base-Base interactions energy: -754.410 where: short stacking energy: -326.525 Base-Backbone interact. energy: 0.925 local terms energy: -336.806271 where: bonds (distance) C4'-P energy: -61.881 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -73.400 flat angles P-C4'-P energy: -48.934 tors. eta vs tors. theta energy: -91.407 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1018.426403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.426403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.041874 (E_RNA) where: Base-Base interactions energy: -704.220 where: short stacking energy: -305.392 Base-Backbone interact. energy: 1.451 local terms energy: -318.272958 where: bonds (distance) C4'-P energy: -55.733 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -71.395 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -86.215 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1018.771966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.771966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.323441 (E_RNA) where: Base-Base interactions energy: -685.649 where: short stacking energy: -316.196 Base-Backbone interact. energy: -0.411 local terms energy: -333.263722 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -66.479 flat angles C4'-P-C4' energy: -66.061 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -93.284 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -942.944252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.944252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.987191 (E_RNA) where: Base-Base interactions energy: -646.033 where: short stacking energy: -288.441 Base-Backbone interact. energy: 0.267 local terms energy: -303.221925 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -63.508 flat angles C4'-P-C4' energy: -63.393 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -78.553 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -894.823932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.823932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.679685 (E_RNA) where: Base-Base interactions energy: -611.039 where: short stacking energy: -265.169 Base-Backbone interact. energy: -1.043 local terms energy: -283.597517 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -58.190 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -78.685 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: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -885.833148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.833148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.635407 (E_RNA) where: Base-Base interactions energy: -623.558 where: short stacking energy: -265.077 Base-Backbone interact. energy: -0.144 local terms energy: -262.933407 where: bonds (distance) C4'-P energy: -66.022 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -62.651 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -829.540828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.540828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.325511 (E_RNA) where: Base-Base interactions energy: -554.963 where: short stacking energy: -232.343 Base-Backbone interact. energy: -0.490 local terms energy: -274.873065 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -43.517 tors. eta vs tors. theta energy: -64.505 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -757.717251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.717251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.747206 (E_RNA) where: Base-Base interactions energy: -535.666 where: short stacking energy: -233.792 Base-Backbone interact. energy: -0.909 local terms energy: -225.171981 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -784.649929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.649929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.531809 (E_RNA) where: Base-Base interactions energy: -553.093 where: short stacking energy: -230.178 Base-Backbone interact. energy: -0.610 local terms energy: -231.828992 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -51.458 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1133.882206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.882206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.434213 (E_RNA) where: Base-Base interactions energy: -793.227 where: short stacking energy: -350.428 Base-Backbone interact. energy: -1.587 local terms energy: -339.619835 where: bonds (distance) C4'-P energy: -63.802 bonds (distance) P-C4' energy: -62.106 flat angles C4'-P-C4' energy: -72.149 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -96.068 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: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1088.531005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.531005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.170720 (E_RNA) where: Base-Base interactions energy: -764.298 where: short stacking energy: -325.345 Base-Backbone interact. energy: -3.220 local terms energy: -321.652485 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -67.614 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -88.646 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1010.914920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.914920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.738761 (E_RNA) where: Base-Base interactions energy: -684.991 where: short stacking energy: -306.627 Base-Backbone interact. energy: -1.633 local terms energy: -325.114299 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -71.511 flat angles C4'-P-C4' energy: -65.897 flat angles P-C4'-P energy: -51.071 tors. eta vs tors. theta energy: -81.799 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -995.859245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.859245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.920090 (E_RNA) where: Base-Base interactions energy: -694.475 where: short stacking energy: -300.047 Base-Backbone interact. energy: 0.301 local terms energy: -302.746079 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -65.757 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -84.354 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: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -951.591121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.591121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.976804 (E_RNA) where: Base-Base interactions energy: -667.925 where: short stacking energy: -279.193 Base-Backbone interact. energy: 0.374 local terms energy: -289.425961 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -64.881 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -78.419 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -892.406589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.406589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.332986 (E_RNA) where: Base-Base interactions energy: -615.754 where: short stacking energy: -240.512 Base-Backbone interact. energy: -0.806 local terms energy: -276.773410 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -65.152 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -66.646 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -878.163675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.163675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.057856 (E_RNA) where: Base-Base interactions energy: -611.890 where: short stacking energy: -252.045 Base-Backbone interact. energy: -0.755 local terms energy: -266.413024 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -65.950 flat angles C4'-P-C4' energy: -66.733 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -66.677 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -836.644305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.644305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.216092 (E_RNA) where: Base-Base interactions energy: -569.774 where: short stacking energy: -255.737 Base-Backbone interact. energy: 2.213 local terms energy: -272.655444 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -76.279 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: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -758.207117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.207117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.517365 (E_RNA) where: Base-Base interactions energy: -533.656 where: short stacking energy: -219.310 Base-Backbone interact. energy: -1.569 local terms energy: -224.292391 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -768.564637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.564637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.089392 (E_RNA) where: Base-Base interactions energy: -533.079 where: short stacking energy: -219.015 Base-Backbone interact. energy: 1.265 local terms energy: -237.275874 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1128.298742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.298742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.916693 (E_RNA) where: Base-Base interactions energy: -787.365 where: short stacking energy: -340.469 Base-Backbone interact. energy: 2.489 local terms energy: -344.040751 where: bonds (distance) C4'-P energy: -64.065 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -72.741 flat angles P-C4'-P energy: -50.770 tors. eta vs tors. theta energy: -94.030 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: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1098.485935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.485935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.612522 (E_RNA) where: Base-Base interactions energy: -755.170 where: short stacking energy: -320.259 Base-Backbone interact. energy: -4.635 local terms energy: -338.806842 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -67.306 flat angles C4'-P-C4' energy: -68.623 flat angles P-C4'-P energy: -52.122 tors. eta vs tors. theta energy: -93.464 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1026.478924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.478924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.843977 (E_RNA) where: Base-Base interactions energy: -719.324 where: short stacking energy: -317.226 Base-Backbone interact. energy: 1.405 local terms energy: -308.925602 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -69.692 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -86.970 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1019.528676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.528676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.136384 (E_RNA) where: Base-Base interactions energy: -711.663 where: short stacking energy: -315.697 Base-Backbone interact. energy: 1.893 local terms energy: -311.366411 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -93.239 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: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -938.516312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.516312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.622633 (E_RNA) where: Base-Base interactions energy: -663.052 where: short stacking energy: -285.358 Base-Backbone interact. energy: -2.366 local terms energy: -278.204520 where: bonds (distance) C4'-P energy: -62.018 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -60.558 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -70.168 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -892.695184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.695184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.413383 (E_RNA) where: Base-Base interactions energy: -619.038 where: short stacking energy: -268.730 Base-Backbone interact. energy: -1.324 local terms energy: -273.052194 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -72.658 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: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -841.921096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.921096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.454602 (E_RNA) where: Base-Base interactions energy: -573.500 where: short stacking energy: -231.713 Base-Backbone interact. energy: -1.974 local terms energy: -266.981161 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -61.374 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: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -817.363569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.363569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.798501 (E_RNA) where: Base-Base interactions energy: -568.175 where: short stacking energy: -236.511 Base-Backbone interact. energy: -1.501 local terms energy: -248.121970 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -769.229831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.229831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.077382 (E_RNA) where: Base-Base interactions energy: -523.112 where: short stacking energy: -226.228 Base-Backbone interact. energy: 1.862 local terms energy: -249.827039 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -798.515900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.515900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.435885 (E_RNA) where: Base-Base interactions energy: -549.927 where: short stacking energy: -229.024 Base-Backbone interact. energy: -0.140 local terms energy: -249.368917 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -59.145 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1140.067591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.067591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.350096 (E_RNA) where: Base-Base interactions energy: -789.093 where: short stacking energy: -343.108 Base-Backbone interact. energy: -3.238 local terms energy: -348.018818 where: bonds (distance) C4'-P energy: -67.792 bonds (distance) P-C4' energy: -66.918 flat angles C4'-P-C4' energy: -68.422 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -98.637 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: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1089.884737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.884737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.208297 (E_RNA) where: Base-Base interactions energy: -764.063 where: short stacking energy: -341.317 Base-Backbone interact. energy: -0.806 local terms energy: -325.339752 where: bonds (distance) C4'-P energy: -61.838 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -69.970 flat angles P-C4'-P energy: -45.988 tors. eta vs tors. theta energy: -93.874 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1018.857632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.857632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.110579 (E_RNA) where: Base-Base interactions energy: -695.584 where: short stacking energy: -325.682 Base-Backbone interact. energy: 0.612 local terms energy: -324.138789 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -89.633 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: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1002.269384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.269384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.173812 (E_RNA) where: Base-Base interactions energy: -687.019 where: short stacking energy: -301.930 Base-Backbone interact. energy: 1.228 local terms energy: -317.383692 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -61.890 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -49.906 tors. eta vs tors. theta energy: -82.998 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -966.198400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.198400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.678194 (E_RNA) where: Base-Base interactions energy: -672.760 where: short stacking energy: -291.303 Base-Backbone interact. energy: 0.043 local terms energy: -297.960876 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -82.509 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -907.974291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.974291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.541159 (E_RNA) where: Base-Base interactions energy: -620.815 where: short stacking energy: -264.141 Base-Backbone interact. energy: -0.515 local terms energy: -287.211438 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -85.218 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -876.579364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.579364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.641330 (E_RNA) where: Base-Base interactions energy: -601.192 where: short stacking energy: -260.066 Base-Backbone interact. energy: -0.804 local terms energy: -275.645492 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -72.752 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -845.580359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.580359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.699336 (E_RNA) where: Base-Base interactions energy: -600.381 where: short stacking energy: -245.034 Base-Backbone interact. energy: -0.373 local terms energy: -250.945371 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -806.823044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.823044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.536410 (E_RNA) where: Base-Base interactions energy: -573.567 where: short stacking energy: -239.073 Base-Backbone interact. energy: 0.761 local terms energy: -234.730971 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -60.392 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: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -764.876650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.876650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.363639 (E_RNA) where: Base-Base interactions energy: -523.522 where: short stacking energy: -219.104 Base-Backbone interact. energy: -0.442 local terms energy: -243.399611 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -57.748 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: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1142.041841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.041841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.353292 (E_RNA) where: Base-Base interactions energy: -816.442 where: short stacking energy: -357.058 Base-Backbone interact. energy: 1.416 local terms energy: -327.327636 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -68.549 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -94.712 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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1077.288432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.288432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.236162 (E_RNA) where: Base-Base interactions energy: -763.073 where: short stacking energy: -305.274 Base-Backbone interact. energy: 0.049 local terms energy: -315.212086 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -66.327 flat angles P-C4'-P energy: -53.381 tors. eta vs tors. theta energy: -83.491 Dist. restrs. and SS energy: 0.948 (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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -980.772993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.772993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.567507 (E_RNA) where: Base-Base interactions energy: -678.513 where: short stacking energy: -308.837 Base-Backbone interact. energy: -1.818 local terms energy: -301.236658 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -61.502 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -48.651 tors. eta vs tors. theta energy: -80.224 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -992.281190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.281190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.221077 (E_RNA) where: Base-Base interactions energy: -673.742 where: short stacking energy: -306.311 Base-Backbone interact. energy: -0.831 local terms energy: -318.647771 where: bonds (distance) C4'-P energy: -63.502 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -46.865 tors. eta vs tors. theta energy: -85.027 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: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -917.197583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.197583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.069953 (E_RNA) where: Base-Base interactions energy: -636.550 where: short stacking energy: -292.424 Base-Backbone interact. energy: -1.801 local terms energy: -282.719388 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -63.611 flat angles P-C4'-P energy: -51.126 tors. eta vs tors. theta energy: -74.203 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -902.601584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.601584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.681540 (E_RNA) where: Base-Base interactions energy: -628.880 where: short stacking energy: -276.116 Base-Backbone interact. energy: 2.957 local terms energy: -277.758280 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -75.790 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -842.639671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.639671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.682893 (E_RNA) where: Base-Base interactions energy: -580.958 where: short stacking energy: -250.493 Base-Backbone interact. energy: 0.901 local terms energy: -265.625655 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -854.489206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.489206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.660563 (E_RNA) where: Base-Base interactions energy: -597.986 where: short stacking energy: -236.874 Base-Backbone interact. energy: -0.227 local terms energy: -262.447169 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -808.243855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.243855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.156577 (E_RNA) where: Base-Base interactions energy: -572.693 where: short stacking energy: -246.336 Base-Backbone interact. energy: 0.402 local terms energy: -236.864921 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -54.612 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: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -786.635715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.635715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.515048 (E_RNA) where: Base-Base interactions energy: -557.492 where: short stacking energy: -240.196 Base-Backbone interact. energy: -0.619 local terms energy: -229.403729 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1130.723685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.723685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.252037 (E_RNA) where: Base-Base interactions energy: -790.987 where: short stacking energy: -337.253 Base-Backbone interact. energy: -0.604 local terms energy: -339.661113 where: bonds (distance) C4'-P energy: -65.300 bonds (distance) P-C4' energy: -62.389 flat angles C4'-P-C4' energy: -76.150 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -92.670 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1081.093435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.093435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.526440 (E_RNA) where: Base-Base interactions energy: -757.987 where: short stacking energy: -324.449 Base-Backbone interact. energy: -0.929 local terms energy: -322.610615 where: bonds (distance) C4'-P energy: -66.976 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -66.779 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -88.854 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1013.532155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.532155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.788706 (E_RNA) where: Base-Base interactions energy: -695.878 where: short stacking energy: -300.933 Base-Backbone interact. energy: 2.478 local terms energy: -323.388383 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -62.489 flat angles C4'-P-C4' energy: -72.189 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -89.463 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -981.835424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.835424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.664229 (E_RNA) where: Base-Base interactions energy: -680.501 where: short stacking energy: -310.576 Base-Backbone interact. energy: -0.450 local terms energy: -301.713440 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -62.244 flat angles C4'-P-C4' energy: -66.735 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -78.309 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -941.747260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.747260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.278260 (E_RNA) where: Base-Base interactions energy: -637.626 where: short stacking energy: -296.193 Base-Backbone interact. energy: -0.187 local terms energy: -304.465583 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -64.903 flat angles P-C4'-P energy: -47.876 tors. eta vs tors. theta energy: -85.494 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: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -908.304502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.304502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.098170 (E_RNA) where: Base-Base interactions energy: -635.242 where: short stacking energy: -274.993 Base-Backbone interact. energy: -2.538 local terms energy: -275.318381 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -76.540 Dist. restrs. and SS energy: 4.794 (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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -899.141170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.141170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.854761 (E_RNA) where: Base-Base interactions energy: -647.708 where: short stacking energy: -268.618 Base-Backbone interact. energy: -0.828 local terms energy: -255.318002 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -63.395 Dist. restrs. and SS energy: 4.714 (S_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: 144 Temperature: 1.250000 Total energy: -830.887676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.887676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.794378 (E_RNA) where: Base-Base interactions energy: -565.026 where: short stacking energy: -235.952 Base-Backbone interact. energy: -0.954 local terms energy: -267.814010 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -73.712 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: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -816.056578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.056578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.828191 (E_RNA) where: Base-Base interactions energy: -556.413 where: short stacking energy: -249.775 Base-Backbone interact. energy: -0.129 local terms energy: -260.286211 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -73.898 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: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -765.837107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.837107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.523075 (E_RNA) where: Base-Base interactions energy: -547.307 where: short stacking energy: -213.516 Base-Backbone interact. energy: 0.095 local terms energy: -219.310981 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -43.677 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: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1124.897792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.897792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.450540 (E_RNA) where: Base-Base interactions energy: -779.413 where: short stacking energy: -327.849 Base-Backbone interact. energy: -3.491 local terms energy: -342.546532 where: bonds (distance) C4'-P energy: -65.815 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -68.147 flat angles P-C4'-P energy: -53.299 tors. eta vs tors. theta energy: -99.496 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1103.090759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.090759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.430824 (E_RNA) where: Base-Base interactions energy: -758.823 where: short stacking energy: -328.377 Base-Backbone interact. energy: -1.098 local terms energy: -343.509415 where: bonds (distance) C4'-P energy: -67.525 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -71.189 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -94.794 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1031.656272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.656272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.223540 (E_RNA) where: Base-Base interactions energy: -721.925 where: short stacking energy: -322.185 Base-Backbone interact. energy: 2.794 local terms energy: -313.092774 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -85.813 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: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -980.822276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.822276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.382917 (E_RNA) where: Base-Base interactions energy: -676.033 where: short stacking energy: -303.642 Base-Backbone interact. energy: -1.962 local terms energy: -303.387539 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -64.079 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -77.854 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -929.815156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.815156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.306436 (E_RNA) where: Base-Base interactions energy: -650.314 where: short stacking energy: -286.598 Base-Backbone interact. energy: 0.695 local terms energy: -280.686740 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -72.498 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: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -934.742398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.742398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.299950 (E_RNA) where: Base-Base interactions energy: -658.087 where: short stacking energy: -296.047 Base-Backbone interact. energy: 1.488 local terms energy: -284.700501 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -81.031 Dist. restrs. and SS energy: 6.558 (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: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -879.907926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.907926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.942670 (E_RNA) where: Base-Base interactions energy: -607.091 where: short stacking energy: -265.297 Base-Backbone interact. energy: -1.469 local terms energy: -276.382895 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -73.000 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -831.561350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.561350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.642725 (E_RNA) where: Base-Base interactions energy: -579.867 where: short stacking energy: -258.448 Base-Backbone interact. energy: 0.394 local terms energy: -253.169121 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -70.140 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: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -795.836640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.836640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.453087 (E_RNA) where: Base-Base interactions energy: -543.739 where: short stacking energy: -232.679 Base-Backbone interact. energy: -0.302 local terms energy: -254.412053 where: bonds (distance) C4'-P energy: -57.234 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -742.676386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.676386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.834888 (E_RNA) where: Base-Base interactions energy: -528.984 where: short stacking energy: -229.315 Base-Backbone interact. energy: 2.980 local terms energy: -217.830960 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1123.013682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.013682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.697232 (E_RNA) where: Base-Base interactions energy: -778.311 where: short stacking energy: -333.170 Base-Backbone interact. energy: 0.120 local terms energy: -345.506510 where: bonds (distance) C4'-P energy: -60.600 bonds (distance) P-C4' energy: -71.603 flat angles C4'-P-C4' energy: -69.906 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -96.353 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1084.712245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.712245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.912952 (E_RNA) where: Base-Base interactions energy: -771.819 where: short stacking energy: -333.186 Base-Backbone interact. energy: 0.664 local terms energy: -313.757562 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -67.822 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -91.007 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1047.123616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.123616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.102560 (E_RNA) where: Base-Base interactions energy: -736.443 where: short stacking energy: -328.973 Base-Backbone interact. energy: -0.285 local terms energy: -311.375233 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -62.288 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -46.521 tors. eta vs tors. theta energy: -93.312 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: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -974.153796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.153796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.275949 (E_RNA) where: Base-Base interactions energy: -660.784 where: short stacking energy: -289.912 Base-Backbone interact. energy: 1.414 local terms energy: -314.905324 where: bonds (distance) C4'-P energy: -61.203 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -43.749 tors. eta vs tors. theta energy: -83.577 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -954.278366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.278366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.987718 (E_RNA) where: Base-Base interactions energy: -661.345 where: short stacking energy: -290.257 Base-Backbone interact. energy: -1.947 local terms energy: -295.695421 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -84.579 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -895.263265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.263265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.409296 (E_RNA) where: Base-Base interactions energy: -615.742 where: short stacking energy: -265.082 Base-Backbone interact. energy: 2.485 local terms energy: -282.153074 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -68.260 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -856.485437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.485437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.688855 (E_RNA) where: Base-Base interactions energy: -608.890 where: short stacking energy: -256.354 Base-Backbone interact. energy: -2.687 local terms energy: -250.112152 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -70.206 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -855.839797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.839797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.629720 (E_RNA) where: Base-Base interactions energy: -610.795 where: short stacking energy: -263.462 Base-Backbone interact. energy: -0.504 local terms energy: -245.330870 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -72.069 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -819.468950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.468950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.444092 (E_RNA) where: Base-Base interactions energy: -550.183 where: short stacking energy: -244.950 Base-Backbone interact. energy: 0.160 local terms energy: -271.421339 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -778.406419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.406419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.684372 (E_RNA) where: Base-Base interactions energy: -543.253 where: short stacking energy: -236.098 Base-Backbone interact. energy: -0.224 local terms energy: -236.206869 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -61.173 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1108.336166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.336166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.863963 (E_RNA) where: Base-Base interactions energy: -774.033 where: short stacking energy: -346.739 Base-Backbone interact. energy: -0.168 local terms energy: -334.663213 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -76.479 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -93.745 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1092.261905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.261905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.001555 (E_RNA) where: Base-Base interactions energy: -778.623 where: short stacking energy: -332.081 Base-Backbone interact. energy: -0.781 local terms energy: -313.597499 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -69.805 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -98.030 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: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1052.298003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.298003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.876466 (E_RNA) where: Base-Base interactions energy: -729.199 where: short stacking energy: -309.190 Base-Backbone interact. energy: -2.024 local terms energy: -321.652608 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -70.925 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -93.247 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: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -974.127145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.127145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.150862 (E_RNA) where: Base-Base interactions energy: -681.365 where: short stacking energy: -288.771 Base-Backbone interact. energy: 0.031 local terms energy: -294.816915 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -60.469 flat angles C4'-P-C4' energy: -68.894 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -74.831 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -948.795531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.795531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.952498 (E_RNA) where: Base-Base interactions energy: -661.745 where: short stacking energy: -270.654 Base-Backbone interact. energy: -0.968 local terms energy: -293.240461 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -68.379 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -920.413731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.413731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.804228 (E_RNA) where: Base-Base interactions energy: -648.728 where: short stacking energy: -275.576 Base-Backbone interact. energy: -0.725 local terms energy: -277.351576 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -65.642 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -71.366 Dist. restrs. and SS energy: 6.390 (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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -891.473193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.473193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.620548 (E_RNA) where: Base-Base interactions energy: -623.332 where: short stacking energy: -277.019 Base-Backbone interact. energy: -0.750 local terms energy: -268.538057 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -66.938 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -67.740 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -829.240479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.240479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.755965 (E_RNA) where: Base-Base interactions energy: -573.046 where: short stacking energy: -244.152 Base-Backbone interact. energy: -0.742 local terms energy: -256.967644 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -61.347 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: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -838.901969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.901969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.226901 (E_RNA) where: Base-Base interactions energy: -578.777 where: short stacking energy: -242.315 Base-Backbone interact. energy: -0.410 local terms energy: -260.040069 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -63.090 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: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -764.391194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.391194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.045117 (E_RNA) where: Base-Base interactions energy: -534.468 where: short stacking energy: -212.402 Base-Backbone interact. energy: -1.511 local terms energy: -231.065871 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1137.512392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.512392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.921558 (E_RNA) where: Base-Base interactions energy: -804.139 where: short stacking energy: -328.577 Base-Backbone interact. energy: -1.314 local terms energy: -332.468876 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -62.343 flat angles C4'-P-C4' energy: -67.057 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -88.874 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1085.274248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.274248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.751641 (E_RNA) where: Base-Base interactions energy: -768.098 where: short stacking energy: -313.688 Base-Backbone interact. energy: -1.528 local terms energy: -316.126151 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -64.445 flat angles C4'-P-C4' energy: -68.012 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -90.700 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: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1000.040160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.040160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.840749 (E_RNA) where: Base-Base interactions energy: -686.211 where: short stacking energy: -302.794 Base-Backbone interact. energy: -2.757 local terms energy: -311.872269 where: bonds (distance) C4'-P energy: -63.372 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -65.153 flat angles P-C4'-P energy: -46.337 tors. eta vs tors. theta energy: -79.337 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1005.820697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.820697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.254320 (E_RNA) where: Base-Base interactions energy: -702.742 where: short stacking energy: -287.511 Base-Backbone interact. energy: -4.078 local terms energy: -299.433432 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -84.832 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -972.912363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.912363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.098018 (E_RNA) where: Base-Base interactions energy: -687.262 where: short stacking energy: -288.977 Base-Backbone interact. energy: -1.803 local terms energy: -289.032864 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -58.665 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -50.037 tors. eta vs tors. theta energy: -74.980 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: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -909.905613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.905613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.661253 (E_RNA) where: Base-Base interactions energy: -630.274 where: short stacking energy: -261.955 Base-Backbone interact. energy: -3.014 local terms energy: -282.373301 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -67.367 Dist. restrs. and SS energy: 5.756 (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: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -885.272304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.272304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.723743 (E_RNA) where: Base-Base interactions energy: -605.803 where: short stacking energy: -267.850 Base-Backbone interact. energy: -1.758 local terms energy: -278.162268 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -68.957 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: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -833.701326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.701326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.272826 (E_RNA) where: Base-Base interactions energy: -568.380 where: short stacking energy: -251.432 Base-Backbone interact. energy: -0.653 local terms energy: -266.239204 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -60.525 flat angles C4'-P-C4' energy: -65.671 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -62.643 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -794.150142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.150142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.649934 (E_RNA) where: Base-Base interactions energy: -556.137 where: short stacking energy: -233.044 Base-Backbone interact. energy: -0.902 local terms energy: -238.610857 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -60.367 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -773.419391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.419391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.018515 (E_RNA) where: Base-Base interactions energy: -537.398 where: short stacking energy: -234.872 Base-Backbone interact. energy: -1.156 local terms energy: -236.463947 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -55.044 Dist. restrs. and SS energy: 1.599 (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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1118.179401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.179401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.944445 (E_RNA) where: Base-Base interactions energy: -783.035 where: short stacking energy: -324.655 Base-Backbone interact. energy: -2.639 local terms energy: -333.270782 where: bonds (distance) C4'-P energy: -64.799 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -73.943 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -92.767 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: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1079.537823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.537823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.965047 (E_RNA) where: Base-Base interactions energy: -760.678 where: short stacking energy: -310.202 Base-Backbone interact. energy: -0.995 local terms energy: -318.292158 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -70.587 flat angles C4'-P-C4' energy: -71.325 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -85.045 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1013.399372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.399372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.100478 (E_RNA) where: Base-Base interactions energy: -687.729 where: short stacking energy: -319.761 Base-Backbone interact. energy: -1.093 local terms energy: -325.278384 where: bonds (distance) C4'-P energy: -60.575 bonds (distance) P-C4' energy: -67.946 flat angles C4'-P-C4' energy: -65.824 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -88.084 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: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -996.408476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.408476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.788579 (E_RNA) where: Base-Base interactions energy: -698.048 where: short stacking energy: -305.945 Base-Backbone interact. energy: 0.436 local terms energy: -303.176741 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -64.764 flat angles C4'-P-C4' energy: -66.525 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -81.915 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1004.122690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.122690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.586519 (E_RNA) where: Base-Base interactions energy: -693.289 where: short stacking energy: -322.074 Base-Backbone interact. energy: -1.879 local terms energy: -310.418366 where: bonds (distance) C4'-P energy: -63.779 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -90.046 Dist. restrs. and SS energy: 1.464 (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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -907.696857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.696857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.705147 (E_RNA) where: Base-Base interactions energy: -644.483 where: short stacking energy: -293.791 Base-Backbone interact. energy: -2.426 local terms energy: -264.795814 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -73.408 Dist. restrs. and SS energy: 4.008 (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: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -874.236912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.236912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.519560 (E_RNA) where: Base-Base interactions energy: -622.625 where: short stacking energy: -266.799 Base-Backbone interact. energy: -0.599 local terms energy: -251.295267 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -66.943 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -844.222042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.222042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.494065 (E_RNA) where: Base-Base interactions energy: -592.635 where: short stacking energy: -242.448 Base-Backbone interact. energy: -1.675 local terms energy: -251.183689 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -63.884 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -59.395 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -812.463192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.463192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.638737 (E_RNA) where: Base-Base interactions energy: -554.232 where: short stacking energy: -243.561 Base-Backbone interact. energy: 0.910 local terms energy: -260.316427 where: bonds (distance) C4'-P energy: -60.756 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -792.546597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.546597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.165736 (E_RNA) where: Base-Base interactions energy: -565.761 where: short stacking energy: -239.375 Base-Backbone interact. energy: -0.532 local terms energy: -228.872257 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -60.305 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1123.011918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.011918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.781434 (E_RNA) where: Base-Base interactions energy: -803.496 where: short stacking energy: -345.905 Base-Backbone interact. energy: -0.022 local terms energy: -320.262629 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -75.315 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -87.442 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: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1092.188772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.188772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.260319 (E_RNA) where: Base-Base interactions energy: -763.234 where: short stacking energy: -315.318 Base-Backbone interact. energy: 6.676 local terms energy: -336.702959 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -70.069 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -55.773 tors. eta vs tors. theta energy: -88.810 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -992.636698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.636698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.527112 (E_RNA) where: Base-Base interactions energy: -691.122 where: short stacking energy: -320.154 Base-Backbone interact. energy: -0.950 local terms energy: -301.455023 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -65.407 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -85.080 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -979.895980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.895980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.601790 (E_RNA) where: Base-Base interactions energy: -696.780 where: short stacking energy: -305.502 Base-Backbone interact. energy: -0.772 local terms energy: -289.049649 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -62.992 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -77.847 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1009.822887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.822887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.712357 (E_RNA) where: Base-Base interactions energy: -683.891 where: short stacking energy: -306.874 Base-Backbone interact. energy: -1.944 local terms energy: -324.876922 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -71.177 flat angles P-C4'-P energy: -42.682 tors. eta vs tors. theta energy: -98.826 Dist. restrs. and SS energy: 0.889 (S_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: 150 Temperature: 1.150000 Total energy: -923.457140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.457140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.755550 (E_RNA) where: Base-Base interactions energy: -646.295 where: short stacking energy: -280.350 Base-Backbone interact. energy: -0.413 local terms energy: -282.046841 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -78.734 Dist. restrs. and SS energy: 5.298 (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: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -903.724358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.724358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.349978 (E_RNA) where: Base-Base interactions energy: -626.172 where: short stacking energy: -267.726 Base-Backbone interact. energy: 1.249 local terms energy: -279.426250 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -63.064 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -66.291 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -820.954639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.954639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.003650 (E_RNA) where: Base-Base interactions energy: -579.915 where: short stacking energy: -246.889 Base-Backbone interact. energy: -0.990 local terms energy: -241.099327 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -62.569 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -810.790666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.790666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.322492 (E_RNA) where: Base-Base interactions energy: -561.167 where: short stacking energy: -235.924 Base-Backbone interact. energy: -1.515 local terms energy: -248.640784 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -56.603 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: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -805.968076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.968076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.145309 (E_RNA) where: Base-Base interactions energy: -567.179 where: short stacking energy: -257.353 Base-Backbone interact. energy: 0.445 local terms energy: -240.411435 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -65.438 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1106.804133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.804133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.452595 (E_RNA) where: Base-Base interactions energy: -770.601 where: short stacking energy: -332.127 Base-Backbone interact. energy: -0.529 local terms energy: -336.323033 where: bonds (distance) C4'-P energy: -66.259 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -76.296 flat angles P-C4'-P energy: -47.769 tors. eta vs tors. theta energy: -91.716 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1070.943572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.943572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.290588 (E_RNA) where: Base-Base interactions energy: -752.504 where: short stacking energy: -328.771 Base-Backbone interact. energy: -0.769 local terms energy: -318.017301 where: bonds (distance) C4'-P energy: -63.552 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -66.782 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -88.604 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: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1002.374955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.374955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.632570 (E_RNA) where: Base-Base interactions energy: -700.697 where: short stacking energy: -315.308 Base-Backbone interact. energy: -0.470 local terms energy: -301.464787 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -47.208 tors. eta vs tors. theta energy: -93.725 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1013.032537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.032537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.625112 (E_RNA) where: Base-Base interactions energy: -700.571 where: short stacking energy: -305.774 Base-Backbone interact. energy: 3.198 local terms energy: -316.252725 where: bonds (distance) C4'-P energy: -59.414 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -70.358 flat angles P-C4'-P energy: -46.319 tors. eta vs tors. theta energy: -86.023 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: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -942.215136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.215136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.281336 (E_RNA) where: Base-Base interactions energy: -666.706 where: short stacking energy: -289.069 Base-Backbone interact. energy: -0.949 local terms energy: -279.625954 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -74.579 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -899.499708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.499708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.215690 (E_RNA) where: Base-Base interactions energy: -640.541 where: short stacking energy: -273.288 Base-Backbone interact. energy: -0.720 local terms energy: -258.954779 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -69.533 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: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -896.126495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.126495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.348494 (E_RNA) where: Base-Base interactions energy: -633.714 where: short stacking energy: -252.536 Base-Backbone interact. energy: 0.632 local terms energy: -270.267415 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -65.221 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -850.445449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.445449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.591758 (E_RNA) where: Base-Base interactions energy: -585.078 where: short stacking energy: -261.487 Base-Backbone interact. energy: -0.611 local terms energy: -265.902160 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -75.297 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -817.547733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.547733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.579278 (E_RNA) where: Base-Base interactions energy: -555.409 where: short stacking energy: -246.848 Base-Backbone interact. energy: -0.733 local terms energy: -263.437357 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -61.511 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -777.933474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.933474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.609865 (E_RNA) where: Base-Base interactions energy: -538.687 where: short stacking energy: -218.088 Base-Backbone interact. energy: 5.511 local terms energy: -246.434113 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -65.579 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1113.364506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.364506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.683201 (E_RNA) where: Base-Base interactions energy: -783.472 where: short stacking energy: -340.179 Base-Backbone interact. energy: -1.644 local terms energy: -328.566953 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -72.471 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -93.465 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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1110.261051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.261051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.076852 (E_RNA) where: Base-Base interactions energy: -770.748 where: short stacking energy: -336.685 Base-Backbone interact. energy: -2.212 local terms energy: -338.117127 where: bonds (distance) C4'-P energy: -62.627 bonds (distance) P-C4' energy: -62.376 flat angles C4'-P-C4' energy: -68.704 flat angles P-C4'-P energy: -48.868 tors. eta vs tors. theta energy: -95.541 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1023.783408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.783408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.522032 (E_RNA) where: Base-Base interactions energy: -712.327 where: short stacking energy: -318.795 Base-Backbone interact. energy: 6.451 local terms energy: -318.646111 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -66.408 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -52.672 tors. eta vs tors. theta energy: -86.591 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: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -960.052448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.052448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.991257 (E_RNA) where: Base-Base interactions energy: -625.411 where: short stacking energy: -298.888 Base-Backbone interact. energy: -2.067 local terms energy: -333.512953 where: bonds (distance) C4'-P energy: -66.024 bonds (distance) P-C4' energy: -68.298 flat angles C4'-P-C4' energy: -66.472 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -91.671 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -935.630033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.630033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.402112 (E_RNA) where: Base-Base interactions energy: -640.861 where: short stacking energy: -273.489 Base-Backbone interact. energy: -2.874 local terms energy: -296.666633 where: bonds (distance) C4'-P energy: -57.989 bonds (distance) P-C4' energy: -62.382 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -74.046 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -894.622992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.622992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.580638 (E_RNA) where: Base-Base interactions energy: -608.728 where: short stacking energy: -264.958 Base-Backbone interact. energy: 0.771 local terms energy: -287.624215 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -69.161 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -66.721 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: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -871.662501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.662501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.584231 (E_RNA) where: Base-Base interactions energy: -616.593 where: short stacking energy: -264.565 Base-Backbone interact. energy: -0.509 local terms energy: -259.481800 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -64.064 Dist. restrs. and SS energy: 4.922 (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: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -849.351245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.351245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.982217 (E_RNA) where: Base-Base interactions energy: -580.822 where: short stacking energy: -250.824 Base-Backbone interact. energy: -1.791 local terms energy: -267.369320 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -67.470 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -810.780249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.780249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.434354 (E_RNA) where: Base-Base interactions energy: -566.774 where: short stacking energy: -243.005 Base-Backbone interact. energy: -1.079 local terms energy: -243.581388 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -66.337 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -792.699325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.699325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.145202 (E_RNA) where: Base-Base interactions energy: -558.883 where: short stacking energy: -243.200 Base-Backbone interact. energy: -0.862 local terms energy: -234.400689 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -60.740 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1123.913644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.913644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.297217 (E_RNA) where: Base-Base interactions energy: -780.811 where: short stacking energy: -330.068 Base-Backbone interact. energy: -1.588 local terms energy: -341.898100 where: bonds (distance) C4'-P energy: -66.576 bonds (distance) P-C4' energy: -64.345 flat angles C4'-P-C4' energy: -68.757 flat angles P-C4'-P energy: -54.122 tors. eta vs tors. theta energy: -88.097 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1111.192594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.192594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.765926 (E_RNA) where: Base-Base interactions energy: -781.579 where: short stacking energy: -331.283 Base-Backbone interact. energy: -1.487 local terms energy: -328.699891 where: bonds (distance) C4'-P energy: -66.306 bonds (distance) P-C4' energy: -66.206 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -54.078 tors. eta vs tors. theta energy: -86.358 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1041.714155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.714155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.301361 (E_RNA) where: Base-Base interactions energy: -735.388 where: short stacking energy: -312.626 Base-Backbone interact. energy: -0.970 local terms energy: -305.943527 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -62.958 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -92.224 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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -970.308113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.308113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.653627 (E_RNA) where: Base-Base interactions energy: -672.403 where: short stacking energy: -294.371 Base-Backbone interact. energy: -0.654 local terms energy: -300.596630 where: bonds (distance) C4'-P energy: -57.543 bonds (distance) P-C4' energy: -60.082 flat angles C4'-P-C4' energy: -65.277 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -81.279 Dist. restrs. and SS energy: 3.346 (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: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -969.762217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.762217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.474197 (E_RNA) where: Base-Base interactions energy: -683.912 where: short stacking energy: -301.800 Base-Backbone interact. energy: -1.538 local terms energy: -289.024280 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -74.473 Dist. restrs. and SS energy: 4.712 (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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -915.853561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.853561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.009556 (E_RNA) where: Base-Base interactions energy: -634.653 where: short stacking energy: -285.063 Base-Backbone interact. energy: -1.540 local terms energy: -280.816114 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -62.274 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -46.977 tors. eta vs tors. theta energy: -70.508 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -872.561788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.561788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.626139 (E_RNA) where: Base-Base interactions energy: -599.627 where: short stacking energy: -258.443 Base-Backbone interact. energy: 2.353 local terms energy: -282.352434 where: bonds (distance) C4'-P energy: -60.837 bonds (distance) P-C4' energy: -60.204 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -846.147221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.147221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.583724 (E_RNA) where: Base-Base interactions energy: -594.507 where: short stacking energy: -247.721 Base-Backbone interact. energy: -1.389 local terms energy: -250.687660 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -826.068146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.068146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.438373 (E_RNA) where: Base-Base interactions energy: -573.709 where: short stacking energy: -243.342 Base-Backbone interact. energy: -0.428 local terms energy: -252.301470 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -42.802 tors. eta vs tors. theta energy: -64.713 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -790.764847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.764847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.390607 (E_RNA) where: Base-Base interactions energy: -534.152 where: short stacking energy: -234.419 Base-Backbone interact. energy: 2.695 local terms energy: -260.933952 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -65.380 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1112.534457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.534457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.970775 (E_RNA) where: Base-Base interactions energy: -762.775 where: short stacking energy: -342.891 Base-Backbone interact. energy: -1.131 local terms energy: -349.064925 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -66.846 flat angles C4'-P-C4' energy: -77.692 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -95.173 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: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1118.582330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.582330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.146421 (E_RNA) where: Base-Base interactions energy: -779.905 where: short stacking energy: -327.810 Base-Backbone interact. energy: -0.704 local terms energy: -338.536822 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -72.008 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -93.936 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: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1026.272537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.272537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.497729 (E_RNA) where: Base-Base interactions energy: -702.177 where: short stacking energy: -305.151 Base-Backbone interact. energy: -0.629 local terms energy: -323.691773 where: bonds (distance) C4'-P energy: -63.696 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -71.948 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -87.625 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1007.980890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.980890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.477634 (E_RNA) where: Base-Base interactions energy: -708.940 where: short stacking energy: -305.077 Base-Backbone interact. energy: -1.031 local terms energy: -298.506545 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -63.998 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -89.597 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -928.065468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.065468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.000899 (E_RNA) where: Base-Base interactions energy: -640.168 where: short stacking energy: -282.614 Base-Backbone interact. energy: 0.809 local terms energy: -289.642124 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -61.852 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -47.528 tors. eta vs tors. theta energy: -75.618 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -968.143036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.143036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.208946 (E_RNA) where: Base-Base interactions energy: -680.246 where: short stacking energy: -301.090 Base-Backbone interact. energy: -1.442 local terms energy: -293.520141 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -77.856 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -894.018494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.018494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.683911 (E_RNA) where: Base-Base interactions energy: -611.474 where: short stacking energy: -277.427 Base-Backbone interact. energy: -0.476 local terms energy: -282.734088 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -72.914 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -854.958797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.958797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.276274 (E_RNA) where: Base-Base interactions energy: -617.090 where: short stacking energy: -260.210 Base-Backbone interact. energy: 0.240 local terms energy: -244.426269 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -787.801121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.801121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.853952 (E_RNA) where: Base-Base interactions energy: -553.078 where: short stacking energy: -237.981 Base-Backbone interact. energy: -0.370 local terms energy: -238.405276 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -785.665269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.665269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.517589 (E_RNA) where: Base-Base interactions energy: -538.793 where: short stacking energy: -226.121 Base-Backbone interact. energy: -0.932 local terms energy: -246.792186 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -58.851 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: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1108.075199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.075199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.596222 (E_RNA) where: Base-Base interactions energy: -768.430 where: short stacking energy: -321.286 Base-Backbone interact. energy: -0.905 local terms energy: -339.261079 where: bonds (distance) C4'-P energy: -62.733 bonds (distance) P-C4' energy: -61.721 flat angles C4'-P-C4' energy: -71.455 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -93.863 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: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1102.200900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.200900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.319659 (E_RNA) where: Base-Base interactions energy: -773.316 where: short stacking energy: -334.712 Base-Backbone interact. energy: -1.049 local terms energy: -328.954188 where: bonds (distance) C4'-P energy: -56.099 bonds (distance) P-C4' energy: -62.610 flat angles C4'-P-C4' energy: -67.640 flat angles P-C4'-P energy: -48.151 tors. eta vs tors. theta energy: -94.455 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -997.388309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.388309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.575366 (E_RNA) where: Base-Base interactions energy: -703.850 where: short stacking energy: -312.591 Base-Backbone interact. energy: -1.210 local terms energy: -293.515379 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -63.438 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -87.704 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: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -986.181657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.181657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.798888 (E_RNA) where: Base-Base interactions energy: -679.948 where: short stacking energy: -297.028 Base-Backbone interact. energy: 2.654 local terms energy: -309.504332 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -67.494 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -80.147 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: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -953.251735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.251735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.636825 (E_RNA) where: Base-Base interactions energy: -642.313 where: short stacking energy: -285.992 Base-Backbone interact. energy: -0.303 local terms energy: -312.021154 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -72.797 flat angles C4'-P-C4' energy: -63.899 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -76.388 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: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -957.174916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.174916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.957550 (E_RNA) where: Base-Base interactions energy: -650.343 where: short stacking energy: -284.150 Base-Backbone interact. energy: -3.939 local terms energy: -308.675332 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -70.127 flat angles P-C4'-P energy: -45.829 tors. eta vs tors. theta energy: -86.964 Dist. restrs. and SS energy: 5.783 (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: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -904.681726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.681726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.151720 (E_RNA) where: Base-Base interactions energy: -616.218 where: short stacking energy: -268.495 Base-Backbone interact. energy: -1.459 local terms energy: -287.474906 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -66.986 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -75.096 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: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -910.606844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.606844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.447162 (E_RNA) where: Base-Base interactions energy: -634.964 where: short stacking energy: -267.948 Base-Backbone interact. energy: 1.103 local terms energy: -280.586507 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -64.320 flat angles P-C4'-P energy: -54.255 tors. eta vs tors. theta energy: -69.258 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: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -816.980373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.980373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.324475 (E_RNA) where: Base-Base interactions energy: -576.064 where: short stacking energy: -245.078 Base-Backbone interact. energy: -0.050 local terms energy: -242.210594 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -62.727 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: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -737.746279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.746279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.740857 (E_RNA) where: Base-Base interactions energy: -511.298 where: short stacking energy: -215.878 Base-Backbone interact. energy: 1.632 local terms energy: -233.074612 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 4.995 (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: 156 Temperature: 0.900000 Total energy: -1123.820563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.820563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.023877 (E_RNA) where: Base-Base interactions energy: -786.461 where: short stacking energy: -341.899 Base-Backbone interact. energy: -1.696 local terms energy: -335.866285 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -63.206 flat angles C4'-P-C4' energy: -69.971 flat angles P-C4'-P energy: -56.782 tors. eta vs tors. theta energy: -93.119 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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1097.766959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.766959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.959372 (E_RNA) where: Base-Base interactions energy: -763.072 where: short stacking energy: -338.250 Base-Backbone interact. energy: -1.019 local terms energy: -333.868423 where: bonds (distance) C4'-P energy: -59.608 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -70.522 flat angles P-C4'-P energy: -49.094 tors. eta vs tors. theta energy: -99.172 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1020.810109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.810109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.375961 (E_RNA) where: Base-Base interactions energy: -728.690 where: short stacking energy: -310.005 Base-Backbone interact. energy: -2.345 local terms energy: -291.341384 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -92.501 Dist. restrs. and SS energy: 1.566 (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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1004.586931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.586931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.071379 (E_RNA) where: Base-Base interactions energy: -690.030 where: short stacking energy: -307.039 Base-Backbone interact. energy: 1.096 local terms energy: -316.137405 where: bonds (distance) C4'-P energy: -65.258 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -64.605 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -90.957 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -956.678052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.678052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.168055 (E_RNA) where: Base-Base interactions energy: -662.881 where: short stacking energy: -293.344 Base-Backbone interact. energy: 0.212 local terms energy: -299.498981 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -85.555 Dist. restrs. and SS energy: 5.490 (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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -916.140943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.140943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.614628 (E_RNA) where: Base-Base interactions energy: -630.200 where: short stacking energy: -274.421 Base-Backbone interact. energy: -1.471 local terms energy: -284.943663 where: bonds (distance) C4'-P energy: -56.070 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -82.652 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: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -897.365746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.365746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.166551 (E_RNA) where: Base-Base interactions energy: -622.965 where: short stacking energy: -255.680 Base-Backbone interact. energy: -0.650 local terms energy: -274.551262 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -60.425 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -73.820 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -884.474483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.474483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.529145 (E_RNA) where: Base-Base interactions energy: -628.022 where: short stacking energy: -253.066 Base-Backbone interact. energy: 0.419 local terms energy: -262.926067 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -61.949 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -785.829198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.829198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.888458 (E_RNA) where: Base-Base interactions energy: -565.141 where: short stacking energy: -239.594 Base-Backbone interact. energy: 0.954 local terms energy: -225.701305 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -53.539 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: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -777.211979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.211979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.168926 (E_RNA) where: Base-Base interactions energy: -523.616 where: short stacking energy: -222.241 Base-Backbone interact. energy: -2.655 local terms energy: -256.898074 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: 5.957 (S_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: 157 Temperature: 0.900000 Total energy: -1128.456272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.456272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.413582 (E_RNA) where: Base-Base interactions energy: -796.879 where: short stacking energy: -344.292 Base-Backbone interact. energy: -0.785 local terms energy: -331.750030 where: bonds (distance) C4'-P energy: -66.631 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -92.020 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: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1098.497441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.497441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.364180 (E_RNA) where: Base-Base interactions energy: -780.377 where: short stacking energy: -325.988 Base-Backbone interact. energy: -2.190 local terms energy: -317.796762 where: bonds (distance) C4'-P energy: -60.817 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -92.935 Dist. restrs. and SS energy: 1.867 (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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1021.053714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.053714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.692422 (E_RNA) where: Base-Base interactions energy: -712.187 where: short stacking energy: -306.901 Base-Backbone interact. energy: -2.113 local terms energy: -309.392229 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -67.029 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -82.615 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1004.440330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.440330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.206432 (E_RNA) where: Base-Base interactions energy: -695.202 where: short stacking energy: -304.103 Base-Backbone interact. energy: -1.553 local terms energy: -308.451689 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -73.523 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -89.972 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -960.015015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.015015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.901362 (E_RNA) where: Base-Base interactions energy: -670.456 where: short stacking energy: -293.149 Base-Backbone interact. energy: -1.316 local terms energy: -294.129493 where: bonds (distance) C4'-P energy: -62.307 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -76.335 Dist. restrs. and SS energy: 5.886 (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: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -884.990160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.990160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.494010 (E_RNA) where: Base-Base interactions energy: -590.158 where: short stacking energy: -256.034 Base-Backbone interact. energy: -0.368 local terms energy: -294.967728 where: bonds (distance) C4'-P energy: -64.259 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -66.291 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -67.146 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -876.959350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.959350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.802650 (E_RNA) where: Base-Base interactions energy: -584.280 where: short stacking energy: -246.674 Base-Backbone interact. energy: 1.117 local terms energy: -294.640136 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -63.039 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -73.180 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -875.430847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.430847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.644329 (E_RNA) where: Base-Base interactions energy: -619.399 where: short stacking energy: -261.862 Base-Backbone interact. energy: -2.653 local terms energy: -258.592226 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -72.024 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -796.198776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.198776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.326294 (E_RNA) where: Base-Base interactions energy: -548.029 where: short stacking energy: -224.254 Base-Backbone interact. energy: -2.219 local terms energy: -247.078451 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -59.847 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -793.262790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.262790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.711080 (E_RNA) where: Base-Base interactions energy: -548.949 where: short stacking energy: -223.844 Base-Backbone interact. energy: -1.656 local terms energy: -244.105224 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -61.618 Dist. restrs. and SS energy: 1.448 (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: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1120.530845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.530845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.965999 (E_RNA) where: Base-Base interactions energy: -781.942 where: short stacking energy: -339.585 Base-Backbone interact. energy: -1.903 local terms energy: -337.120699 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -68.069 flat angles P-C4'-P energy: -55.194 tors. eta vs tors. theta energy: -95.725 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: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1120.321680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.321680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.243723 (E_RNA) where: Base-Base interactions energy: -783.839 where: short stacking energy: -331.763 Base-Backbone interact. energy: 0.101 local terms energy: -337.506160 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -64.901 flat angles C4'-P-C4' energy: -71.275 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -98.892 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1031.901509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.901509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.068654 (E_RNA) where: Base-Base interactions energy: -717.377 where: short stacking energy: -311.905 Base-Backbone interact. energy: -1.526 local terms energy: -318.165907 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -62.870 flat angles C4'-P-C4' energy: -63.382 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -90.400 Dist. restrs. and SS energy: 5.167 (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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1029.754668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.754668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.650245 (E_RNA) where: Base-Base interactions energy: -731.409 where: short stacking energy: -330.000 Base-Backbone interact. energy: 0.298 local terms energy: -299.539877 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -94.245 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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -951.645171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.645171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.955790 (E_RNA) where: Base-Base interactions energy: -643.417 where: short stacking energy: -279.624 Base-Backbone interact. energy: -1.192 local terms energy: -311.346890 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -53.565 tors. eta vs tors. theta energy: -75.331 Dist. restrs. and SS energy: 4.311 (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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -938.537805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.537805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.413049 (E_RNA) where: Base-Base interactions energy: -654.468 where: short stacking energy: -281.275 Base-Backbone interact. energy: -0.205 local terms energy: -284.740203 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -76.308 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: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -892.082528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.082528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.024232 (E_RNA) where: Base-Base interactions energy: -626.485 where: short stacking energy: -262.625 Base-Backbone interact. energy: 3.056 local terms energy: -270.595253 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -873.904056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.904056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.696997 (E_RNA) where: Base-Base interactions energy: -630.139 where: short stacking energy: -274.481 Base-Backbone interact. energy: -0.170 local terms energy: -244.388281 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -789.136414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.136414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.712659 (E_RNA) where: Base-Base interactions energy: -541.711 where: short stacking energy: -248.426 Base-Backbone interact. energy: 0.169 local terms energy: -248.170452 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -787.715209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.715209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.631129 (E_RNA) where: Base-Base interactions energy: -549.275 where: short stacking energy: -225.213 Base-Backbone interact. energy: 0.631 local terms energy: -239.987267 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -55.164 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: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1122.939524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.939524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.170714 (E_RNA) where: Base-Base interactions energy: -799.026 where: short stacking energy: -348.247 Base-Backbone interact. energy: -2.214 local terms energy: -321.931162 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -63.849 flat angles C4'-P-C4' energy: -70.954 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -93.861 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: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1115.861074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.861074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.600103 (E_RNA) where: Base-Base interactions energy: -779.550 where: short stacking energy: -336.189 Base-Backbone interact. energy: -2.417 local terms energy: -334.632657 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -57.929 flat angles C4'-P-C4' energy: -78.614 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -98.323 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: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1026.337219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.337219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.695586 (E_RNA) where: Base-Base interactions energy: -708.942 where: short stacking energy: -312.865 Base-Backbone interact. energy: 0.023 local terms energy: -320.776777 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -62.486 flat angles C4'-P-C4' energy: -65.427 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -90.527 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1039.003463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.003463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.878410 (E_RNA) where: Base-Base interactions energy: -737.037 where: short stacking energy: -313.226 Base-Backbone interact. energy: 0.892 local terms energy: -303.734032 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -74.023 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -92.075 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -951.450104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.450104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.226274 (E_RNA) where: Base-Base interactions energy: -684.501 where: short stacking energy: -271.863 Base-Backbone interact. energy: 0.410 local terms energy: -273.135382 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -71.830 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: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -917.803793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.803793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.654225 (E_RNA) where: Base-Base interactions energy: -632.722 where: short stacking energy: -280.164 Base-Backbone interact. energy: 0.112 local terms energy: -286.044022 where: bonds (distance) C4'-P energy: -59.145 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -76.333 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -902.640485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.640485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.946898 (E_RNA) where: Base-Base interactions energy: -636.926 where: short stacking energy: -250.894 Base-Backbone interact. energy: -1.084 local terms energy: -265.937238 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -63.287 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -75.027 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -828.267238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.267238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.584485 (E_RNA) where: Base-Base interactions energy: -572.185 where: short stacking energy: -243.803 Base-Backbone interact. energy: 0.282 local terms energy: -256.682058 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -787.904253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.904253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.238574 (E_RNA) where: Base-Base interactions energy: -543.875 where: short stacking energy: -236.970 Base-Backbone interact. energy: 3.209 local terms energy: -248.572566 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -59.103 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -59.399 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: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -754.356968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.356968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.864176 (E_RNA) where: Base-Base interactions energy: -522.028 where: short stacking energy: -209.970 Base-Backbone interact. energy: -0.544 local terms energy: -233.292087 where: bonds (distance) C4'-P energy: -59.284 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 1.507 (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: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1120.657611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.657611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.187896 (E_RNA) where: Base-Base interactions energy: -782.400 where: short stacking energy: -342.860 Base-Backbone interact. energy: -1.967 local terms energy: -336.820970 where: bonds (distance) C4'-P energy: -69.414 bonds (distance) P-C4' energy: -65.689 flat angles C4'-P-C4' energy: -68.483 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -87.739 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: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1107.428397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.428397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.745844 (E_RNA) where: Base-Base interactions energy: -766.174 where: short stacking energy: -327.018 Base-Backbone interact. energy: -0.734 local terms energy: -340.837649 where: bonds (distance) C4'-P energy: -67.454 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -71.578 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -94.823 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: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1085.895102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.895102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.500199 (E_RNA) where: Base-Base interactions energy: -750.997 where: short stacking energy: -334.909 Base-Backbone interact. energy: -3.246 local terms energy: -332.257236 where: bonds (distance) C4'-P energy: -62.451 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -56.403 tors. eta vs tors. theta energy: -102.414 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: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1010.892860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.892860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.038049 (E_RNA) where: Base-Base interactions energy: -704.378 where: short stacking energy: -304.756 Base-Backbone interact. energy: -1.956 local terms energy: -307.703888 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -67.252 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -85.430 Dist. restrs. and SS energy: 3.145 (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: 160 Temperature: 1.100000 Total energy: -984.261170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.261170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.024875 (E_RNA) where: Base-Base interactions energy: -682.478 where: short stacking energy: -294.576 Base-Backbone interact. energy: -1.009 local terms energy: -301.538075 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -70.625 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -86.293 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: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -930.131430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.131430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.392567 (E_RNA) where: Base-Base interactions energy: -653.440 where: short stacking energy: -267.445 Base-Backbone interact. energy: -0.569 local terms energy: -282.383017 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -73.065 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -881.728799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.728799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.229492 (E_RNA) where: Base-Base interactions energy: -627.347 where: short stacking energy: -265.084 Base-Backbone interact. energy: -0.503 local terms energy: -256.379845 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -65.330 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: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -830.751562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.751562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.798178 (E_RNA) where: Base-Base interactions energy: -594.814 where: short stacking energy: -247.182 Base-Backbone interact. energy: 3.619 local terms energy: -240.603012 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -68.019 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: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -763.050658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.050658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.784359 (E_RNA) where: Base-Base interactions energy: -539.095 where: short stacking energy: -226.767 Base-Backbone interact. energy: 2.526 local terms energy: -233.215344 where: bonds (distance) C4'-P energy: -53.561 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -763.828651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.828651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.728113 (E_RNA) where: Base-Base interactions energy: -539.043 where: short stacking energy: -228.352 Base-Backbone interact. energy: -0.865 local terms energy: -228.820121 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 4.899 (S_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: 161 Temperature: 0.900000 Total energy: -1132.233030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.233030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.737891 (E_RNA) where: Base-Base interactions energy: -801.550 where: short stacking energy: -352.725 Base-Backbone interact. energy: 0.708 local terms energy: -331.894966 where: bonds (distance) C4'-P energy: -60.279 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -72.998 flat angles P-C4'-P energy: -52.979 tors. eta vs tors. theta energy: -88.850 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1096.536917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.536917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.942539 (E_RNA) where: Base-Base interactions energy: -760.675 where: short stacking energy: -340.087 Base-Backbone interact. energy: 0.038 local terms energy: -336.305973 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -64.441 flat angles C4'-P-C4' energy: -68.842 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -91.213 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1087.882995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.882995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.461137 (E_RNA) where: Base-Base interactions energy: -759.641 where: short stacking energy: -313.296 Base-Backbone interact. energy: 0.405 local terms energy: -329.225193 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -49.605 tors. eta vs tors. theta energy: -96.405 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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1003.422880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.422880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.981231 (E_RNA) where: Base-Base interactions energy: -675.020 where: short stacking energy: -291.345 Base-Backbone interact. energy: -1.775 local terms energy: -327.185617 where: bonds (distance) C4'-P energy: -64.769 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -65.903 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -89.897 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: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -930.758553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.758553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.164454 (E_RNA) where: Base-Base interactions energy: -634.911 where: short stacking energy: -290.662 Base-Backbone interact. energy: -1.896 local terms energy: -294.357240 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -69.185 flat angles P-C4'-P energy: -47.491 tors. eta vs tors. theta energy: -75.886 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -940.624296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.624296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.223982 (E_RNA) where: Base-Base interactions energy: -666.024 where: short stacking energy: -293.103 Base-Backbone interact. energy: 0.197 local terms energy: -279.397477 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -76.010 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -899.629954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.629954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.912761 (E_RNA) where: Base-Base interactions energy: -630.466 where: short stacking energy: -250.556 Base-Backbone interact. energy: -1.321 local terms energy: -269.125338 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -72.004 Dist. restrs. and SS energy: 1.283 (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: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -842.358845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.358845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.318329 (E_RNA) where: Base-Base interactions energy: -566.339 where: short stacking energy: -262.868 Base-Backbone interact. energy: -2.506 local terms energy: -274.473003 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -73.232 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -799.428924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.428924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.125096 (E_RNA) where: Base-Base interactions energy: -534.789 where: short stacking energy: -221.920 Base-Backbone interact. energy: -0.919 local terms energy: -264.416556 where: bonds (distance) C4'-P energy: -60.721 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -55.526 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: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -769.303291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.303291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.873095 (E_RNA) where: Base-Base interactions energy: -538.934 where: short stacking energy: -221.154 Base-Backbone interact. energy: -0.210 local terms energy: -230.729580 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1127.563117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.563117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.718786 (E_RNA) where: Base-Base interactions energy: -789.472 where: short stacking energy: -341.480 Base-Backbone interact. energy: -0.223 local terms energy: -338.024239 where: bonds (distance) C4'-P energy: -59.585 bonds (distance) P-C4' energy: -62.198 flat angles C4'-P-C4' energy: -73.357 flat angles P-C4'-P energy: -53.814 tors. eta vs tors. theta energy: -89.071 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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1089.798058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.798058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.330157 (E_RNA) where: Base-Base interactions energy: -769.799 where: short stacking energy: -321.347 Base-Backbone interact. energy: -0.546 local terms energy: -319.985821 where: bonds (distance) C4'-P energy: -61.604 bonds (distance) P-C4' energy: -63.164 flat angles C4'-P-C4' energy: -73.279 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -82.831 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1094.680757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.680757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.887300 (E_RNA) where: Base-Base interactions energy: -769.028 where: short stacking energy: -317.944 Base-Backbone interact. energy: -0.374 local terms energy: -325.485080 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -73.472 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -90.296 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1002.952244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.952244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.052743 (E_RNA) where: Base-Base interactions energy: -682.363 where: short stacking energy: -303.218 Base-Backbone interact. energy: -0.851 local terms energy: -320.838764 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -64.376 flat angles C4'-P-C4' energy: -68.059 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -90.921 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: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -920.341168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.341168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.068458 (E_RNA) where: Base-Base interactions energy: -641.014 where: short stacking energy: -270.663 Base-Backbone interact. energy: 4.302 local terms energy: -284.356408 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -74.336 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -921.421356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.421356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.249847 (E_RNA) where: Base-Base interactions energy: -636.210 where: short stacking energy: -275.992 Base-Backbone interact. energy: 0.449 local terms energy: -291.488782 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -65.776 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -70.504 Dist. restrs. and SS energy: 5.828 (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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -877.063951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.063951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.920040 (E_RNA) where: Base-Base interactions energy: -593.410 where: short stacking energy: -251.536 Base-Backbone interact. energy: -0.443 local terms energy: -284.067614 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -62.014 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -68.076 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: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -891.887037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.887037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.712112 (E_RNA) where: Base-Base interactions energy: -616.691 where: short stacking energy: -259.840 Base-Backbone interact. energy: -2.122 local terms energy: -273.898823 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -61.773 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -812.887608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.887608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.206852 (E_RNA) where: Base-Base interactions energy: -580.832 where: short stacking energy: -251.246 Base-Backbone interact. energy: -0.404 local terms energy: -232.971093 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -773.165751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.165751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.280561 (E_RNA) where: Base-Base interactions energy: -561.330 where: short stacking energy: -224.941 Base-Backbone interact. energy: 0.412 local terms energy: -213.362357 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1130.582179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.582179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.142103 (E_RNA) where: Base-Base interactions energy: -794.095 where: short stacking energy: -339.163 Base-Backbone interact. energy: -1.369 local terms energy: -335.678259 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -68.019 flat angles P-C4'-P energy: -51.452 tors. eta vs tors. theta energy: -100.235 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1101.831464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.831464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.772533 (E_RNA) where: Base-Base interactions energy: -788.037 where: short stacking energy: -325.800 Base-Backbone interact. energy: -1.488 local terms energy: -313.247142 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -61.091 flat angles C4'-P-C4' energy: -60.364 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -94.258 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: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1062.282580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.282580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.993308 (E_RNA) where: Base-Base interactions energy: -743.812 where: short stacking energy: -314.266 Base-Backbone interact. energy: -1.865 local terms energy: -317.316651 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -89.539 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -981.144285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.144285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.343874 (E_RNA) where: Base-Base interactions energy: -691.919 where: short stacking energy: -295.980 Base-Backbone interact. energy: -2.093 local terms energy: -287.331608 where: bonds (distance) C4'-P energy: -62.374 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -75.751 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -969.988588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.988588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.665655 (E_RNA) where: Base-Base interactions energy: -651.190 where: short stacking energy: -290.585 Base-Backbone interact. energy: -0.803 local terms energy: -318.672823 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -66.652 flat angles C4'-P-C4' energy: -71.671 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -88.739 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: 163 Temperature: 1.150000 Total energy: -952.788296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.788296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.053182 (E_RNA) where: Base-Base interactions energy: -655.236 where: short stacking energy: -285.062 Base-Backbone interact. energy: -0.342 local terms energy: -298.475644 where: bonds (distance) C4'-P energy: -59.009 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -80.755 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -872.817698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.817698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.061951 (E_RNA) where: Base-Base interactions energy: -597.887 where: short stacking energy: -255.002 Base-Backbone interact. energy: -0.201 local terms energy: -277.973974 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -66.083 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -73.275 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: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -913.199460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.199460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.774710 (E_RNA) where: Base-Base interactions energy: -633.391 where: short stacking energy: -275.828 Base-Backbone interact. energy: -0.403 local terms energy: -279.980299 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -62.428 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -70.780 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: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -818.402266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.402266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.055929 (E_RNA) where: Base-Base interactions energy: -561.094 where: short stacking energy: -247.353 Base-Backbone interact. energy: 0.669 local terms energy: -260.630952 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -61.477 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -767.203870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.203870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.108651 (E_RNA) where: Base-Base interactions energy: -561.952 where: short stacking energy: -217.396 Base-Backbone interact. energy: -0.269 local terms energy: -209.887850 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 4.905 (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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1135.961832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.961832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.493047 (E_RNA) where: Base-Base interactions energy: -815.387 where: short stacking energy: -342.582 Base-Backbone interact. energy: -1.195 local terms energy: -319.910815 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -69.000 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -93.753 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1115.541146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.541146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.379961 (E_RNA) where: Base-Base interactions energy: -788.164 where: short stacking energy: -351.276 Base-Backbone interact. energy: 0.070 local terms energy: -328.285450 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -67.081 flat angles C4'-P-C4' energy: -72.309 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -94.131 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: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1021.142090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.142090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.275573 (E_RNA) where: Base-Base interactions energy: -701.593 where: short stacking energy: -323.961 Base-Backbone interact. energy: -1.058 local terms energy: -319.624444 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -71.450 flat angles P-C4'-P energy: -46.942 tors. eta vs tors. theta energy: -89.253 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1033.627542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.627542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.043434 (E_RNA) where: Base-Base interactions energy: -733.319 where: short stacking energy: -313.068 Base-Backbone interact. energy: -1.449 local terms energy: -299.275405 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -59.996 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -46.805 tors. eta vs tors. theta energy: -82.936 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -970.647523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.647523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.843791 (E_RNA) where: Base-Base interactions energy: -672.130 where: short stacking energy: -291.631 Base-Backbone interact. energy: -1.490 local terms energy: -297.223456 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -65.835 flat angles C4'-P-C4' energy: -62.094 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -77.902 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -921.492913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.492913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.146565 (E_RNA) where: Base-Base interactions energy: -628.279 where: short stacking energy: -276.125 Base-Backbone interact. energy: -1.095 local terms energy: -292.772019 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -73.908 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: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -900.791418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.791418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.011772 (E_RNA) where: Base-Base interactions energy: -632.195 where: short stacking energy: -266.970 Base-Backbone interact. energy: 6.019 local terms energy: -275.836242 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -65.959 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: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -855.499259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.499259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.251361 (E_RNA) where: Base-Base interactions energy: -577.537 where: short stacking energy: -253.344 Base-Backbone interact. energy: 1.201 local terms energy: -279.915603 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -67.699 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -812.357859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.357859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.885994 (E_RNA) where: Base-Base interactions energy: -573.211 where: short stacking energy: -225.539 Base-Backbone interact. energy: 2.664 local terms energy: -242.339121 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -60.824 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -804.404180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.404180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.955966 (E_RNA) where: Base-Base interactions energy: -574.436 where: short stacking energy: -246.976 Base-Backbone interact. energy: 2.201 local terms energy: -234.721554 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -66.229 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1122.281826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.281826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.508898 (E_RNA) where: Base-Base interactions energy: -805.915 where: short stacking energy: -328.223 Base-Backbone interact. energy: -0.237 local terms energy: -317.356134 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -69.872 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -45.587 tors. eta vs tors. theta energy: -85.524 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: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1115.504387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.504387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.076036 (E_RNA) where: Base-Base interactions energy: -774.409 where: short stacking energy: -324.951 Base-Backbone interact. energy: -0.230 local terms energy: -341.437747 where: bonds (distance) C4'-P energy: -62.543 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -70.605 flat angles P-C4'-P energy: -52.815 tors. eta vs tors. theta energy: -93.590 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: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1035.911776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.911776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.069369 (E_RNA) where: Base-Base interactions energy: -718.542 where: short stacking energy: -307.581 Base-Backbone interact. energy: 0.110 local terms energy: -317.638032 where: bonds (distance) C4'-P energy: -67.795 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -61.879 flat angles P-C4'-P energy: -46.078 tors. eta vs tors. theta energy: -84.258 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1051.452478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.452478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.047098 (E_RNA) where: Base-Base interactions energy: -747.108 where: short stacking energy: -299.245 Base-Backbone interact. energy: 0.330 local terms energy: -305.268492 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -66.667 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -91.028 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -983.253747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.253747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.165056 (E_RNA) where: Base-Base interactions energy: -691.940 where: short stacking energy: -294.699 Base-Backbone interact. energy: -1.431 local terms energy: -290.794080 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -68.958 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -81.226 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -915.379305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.379305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.518717 (E_RNA) where: Base-Base interactions energy: -632.606 where: short stacking energy: -275.650 Base-Backbone interact. energy: -0.959 local terms energy: -282.954126 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -61.809 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -74.935 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -910.250344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.250344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.241696 (E_RNA) where: Base-Base interactions energy: -643.072 where: short stacking energy: -278.208 Base-Backbone interact. energy: -1.062 local terms energy: -268.107386 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -65.648 Dist. restrs. and SS energy: 1.991 (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: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -862.714774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.714774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.943518 (E_RNA) where: Base-Base interactions energy: -604.294 where: short stacking energy: -262.038 Base-Backbone interact. energy: 0.775 local terms energy: -260.424358 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -60.251 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -67.246 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: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -826.909252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.909252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.279551 (E_RNA) where: Base-Base interactions energy: -564.569 where: short stacking energy: -251.013 Base-Backbone interact. energy: -1.408 local terms energy: -261.302555 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -75.225 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -828.174255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.174255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.268253 (E_RNA) where: Base-Base interactions energy: -579.866 where: short stacking energy: -230.367 Base-Backbone interact. energy: -1.202 local terms energy: -250.199892 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -62.740 Dist. restrs. and SS energy: 3.094 (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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1140.561627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.561627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.806793 (E_RNA) where: Base-Base interactions energy: -798.304 where: short stacking energy: -333.867 Base-Backbone interact. energy: -1.745 local terms energy: -340.757148 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -67.769 flat angles C4'-P-C4' energy: -72.336 flat angles P-C4'-P energy: -46.409 tors. eta vs tors. theta energy: -99.529 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1114.335207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.335207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.633292 (E_RNA) where: Base-Base interactions energy: -795.547 where: short stacking energy: -347.746 Base-Backbone interact. energy: 0.439 local terms energy: -319.524467 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -61.521 flat angles C4'-P-C4' energy: -69.719 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -95.875 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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1093.464867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.464867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.961455 (E_RNA) where: Base-Base interactions energy: -754.426 where: short stacking energy: -333.215 Base-Backbone interact. energy: -2.550 local terms energy: -336.985744 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -79.626 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -95.827 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: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -999.821357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.821357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.218342 (E_RNA) where: Base-Base interactions energy: -711.141 where: short stacking energy: -300.252 Base-Backbone interact. energy: -2.466 local terms energy: -286.611597 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -83.079 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: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -978.308545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.308545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.964076 (E_RNA) where: Base-Base interactions energy: -685.978 where: short stacking energy: -295.414 Base-Backbone interact. energy: -0.788 local terms energy: -292.197466 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -84.443 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -936.610337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.610337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.831673 (E_RNA) where: Base-Base interactions energy: -654.098 where: short stacking energy: -283.321 Base-Backbone interact. energy: -1.982 local terms energy: -280.751853 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -69.420 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -73.510 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -903.923731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.923731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.581045 (E_RNA) where: Base-Base interactions energy: -634.979 where: short stacking energy: -265.564 Base-Backbone interact. energy: -0.459 local terms energy: -270.142722 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -69.836 Dist. restrs. and SS energy: 1.657 (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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -884.788633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.788633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.217937 (E_RNA) where: Base-Base interactions energy: -615.908 where: short stacking energy: -253.482 Base-Backbone interact. energy: -1.990 local terms energy: -268.319410 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -832.619531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.619531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.969359 (E_RNA) where: Base-Base interactions energy: -581.227 where: short stacking energy: -237.304 Base-Backbone interact. energy: 0.872 local terms energy: -252.614347 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -66.971 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -807.255731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.255731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.701732 (E_RNA) where: Base-Base interactions energy: -577.338 where: short stacking energy: -234.161 Base-Backbone interact. energy: -1.770 local terms energy: -229.594420 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1131.678115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.678115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.822222 (E_RNA) where: Base-Base interactions energy: -780.834 where: short stacking energy: -331.702 Base-Backbone interact. energy: -4.826 local terms energy: -346.162309 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -67.952 flat angles P-C4'-P energy: -55.740 tors. eta vs tors. theta energy: -99.099 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1111.197807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.197807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.430451 (E_RNA) where: Base-Base interactions energy: -791.437 where: short stacking energy: -337.760 Base-Backbone interact. energy: -0.842 local terms energy: -319.150731 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -60.764 flat angles C4'-P-C4' energy: -73.674 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -84.701 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: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1085.815920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.815920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.286149 (E_RNA) where: Base-Base interactions energy: -756.174 where: short stacking energy: -328.095 Base-Backbone interact. energy: 0.598 local terms energy: -330.709455 where: bonds (distance) C4'-P energy: -57.320 bonds (distance) P-C4' energy: -64.217 flat angles C4'-P-C4' energy: -67.096 flat angles P-C4'-P energy: -52.013 tors. eta vs tors. theta energy: -90.063 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -983.723933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.723933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.190470 (E_RNA) where: Base-Base interactions energy: -696.065 where: short stacking energy: -287.959 Base-Backbone interact. energy: -2.460 local terms energy: -285.665617 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -73.907 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -980.815237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.815237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.105770 (E_RNA) where: Base-Base interactions energy: -677.667 where: short stacking energy: -303.450 Base-Backbone interact. energy: -0.977 local terms energy: -304.462395 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -65.736 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -90.037 Dist. restrs. and SS energy: 2.291 (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: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -926.884435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.884435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.688523 (E_RNA) where: Base-Base interactions energy: -626.158 where: short stacking energy: -262.689 Base-Backbone interact. energy: 1.183 local terms energy: -304.713395 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -66.951 flat angles C4'-P-C4' energy: -64.832 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -79.488 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -907.648688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.648688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.243215 (E_RNA) where: Base-Base interactions energy: -637.580 where: short stacking energy: -285.965 Base-Backbone interact. energy: 2.548 local terms energy: -273.211189 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -63.700 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -75.598 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -900.406855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.406855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.757441 (E_RNA) where: Base-Base interactions energy: -629.475 where: short stacking energy: -268.860 Base-Backbone interact. energy: -1.351 local terms energy: -269.931497 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -58.383 flat angles C4'-P-C4' energy: -68.394 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -73.986 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -846.877431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.877431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.178252 (E_RNA) where: Base-Base interactions energy: -590.362 where: short stacking energy: -252.137 Base-Backbone interact. energy: -0.585 local terms energy: -257.230973 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -58.132 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: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -796.169357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.169357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.621886 (E_RNA) where: Base-Base interactions energy: -556.822 where: short stacking energy: -233.942 Base-Backbone interact. energy: 3.755 local terms energy: -244.555291 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1122.321956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.321956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.478381 (E_RNA) where: Base-Base interactions energy: -774.090 where: short stacking energy: -329.801 Base-Backbone interact. energy: -0.462 local terms energy: -348.926787 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -69.844 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -101.047 Dist. restrs. and SS energy: 1.156 (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: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1113.763439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.763439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.066400 (E_RNA) where: Base-Base interactions energy: -780.932 where: short stacking energy: -341.598 Base-Backbone interact. energy: -0.966 local terms energy: -332.168129 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -65.504 flat angles C4'-P-C4' energy: -72.283 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -92.748 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1066.495323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.495323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.748327 (E_RNA) where: Base-Base interactions energy: -750.724 where: short stacking energy: -338.695 Base-Backbone interact. energy: 0.305 local terms energy: -316.329363 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -63.823 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -92.593 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1011.839661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.839661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.434950 (E_RNA) where: Base-Base interactions energy: -705.684 where: short stacking energy: -304.062 Base-Backbone interact. energy: -0.959 local terms energy: -305.791681 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -64.819 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -83.999 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -964.793882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.793882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.694082 (E_RNA) where: Base-Base interactions energy: -678.721 where: short stacking energy: -294.940 Base-Backbone interact. energy: 3.148 local terms energy: -290.121320 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -79.884 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -964.787271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.787271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.621783 (E_RNA) where: Base-Base interactions energy: -663.357 where: short stacking energy: -282.821 Base-Backbone interact. energy: -2.051 local terms energy: -301.214023 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -83.363 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -921.616369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.616369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.002106 (E_RNA) where: Base-Base interactions energy: -654.592 where: short stacking energy: -277.049 Base-Backbone interact. energy: -3.187 local terms energy: -264.223202 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -59.177 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -78.424 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: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -908.484013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.484013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.413389 (E_RNA) where: Base-Base interactions energy: -629.586 where: short stacking energy: -272.687 Base-Backbone interact. energy: -2.934 local terms energy: -277.892842 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -836.551255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.551255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.718685 (E_RNA) where: Base-Base interactions energy: -587.756 where: short stacking energy: -251.568 Base-Backbone interact. energy: -1.988 local terms energy: -247.974924 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -792.097818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.097818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.056431 (E_RNA) where: Base-Base interactions energy: -563.661 where: short stacking energy: -241.790 Base-Backbone interact. energy: 2.849 local terms energy: -232.244353 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -58.575 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -56.194 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: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1149.351945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.351945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.697277 (E_RNA) where: Base-Base interactions energy: -815.950 where: short stacking energy: -334.037 Base-Backbone interact. energy: -0.394 local terms energy: -333.353523 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -63.569 flat angles C4'-P-C4' energy: -69.372 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -95.708 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1110.794055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.794055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.278155 (E_RNA) where: Base-Base interactions energy: -782.798 where: short stacking energy: -335.881 Base-Backbone interact. energy: 1.058 local terms energy: -329.538312 where: bonds (distance) C4'-P energy: -69.601 bonds (distance) P-C4' energy: -58.954 flat angles C4'-P-C4' energy: -67.750 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -82.390 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1092.408478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.408478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.283744 (E_RNA) where: Base-Base interactions energy: -752.807 where: short stacking energy: -322.944 Base-Backbone interact. energy: -3.108 local terms energy: -338.368255 where: bonds (distance) C4'-P energy: -56.469 bonds (distance) P-C4' energy: -68.010 flat angles C4'-P-C4' energy: -70.190 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -91.701 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -998.553497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.553497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.900253 (E_RNA) where: Base-Base interactions energy: -697.162 where: short stacking energy: -296.222 Base-Backbone interact. energy: -1.647 local terms energy: -300.091611 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -84.472 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -963.515709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.515709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.015595 (E_RNA) where: Base-Base interactions energy: -667.247 where: short stacking energy: -289.148 Base-Backbone interact. energy: -0.998 local terms energy: -295.770568 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -65.464 flat angles C4'-P-C4' energy: -62.626 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -71.884 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -936.212818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.212818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.848929 (E_RNA) where: Base-Base interactions energy: -636.422 where: short stacking energy: -275.028 Base-Backbone interact. energy: 0.252 local terms energy: -300.678558 where: bonds (distance) C4'-P energy: -58.578 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -70.172 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -79.317 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -929.127755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.127755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.618146 (E_RNA) where: Base-Base interactions energy: -650.919 where: short stacking energy: -281.074 Base-Backbone interact. energy: -1.512 local terms energy: -277.186715 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -81.248 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: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -929.250110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.250110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.676586 (E_RNA) where: Base-Base interactions energy: -647.933 where: short stacking energy: -295.837 Base-Backbone interact. energy: -1.288 local terms energy: -281.455496 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -82.728 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -845.420051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.420051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.873633 (E_RNA) where: Base-Base interactions energy: -586.338 where: short stacking energy: -242.919 Base-Backbone interact. energy: -1.830 local terms energy: -257.706297 where: bonds (distance) C4'-P energy: -59.412 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -789.396451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.396451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.092778 (E_RNA) where: Base-Base interactions energy: -541.180 where: short stacking energy: -220.398 Base-Backbone interact. energy: 2.327 local terms energy: -253.239679 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -62.868 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: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1136.103493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.103493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.791365 (E_RNA) where: Base-Base interactions energy: -808.145 where: short stacking energy: -339.098 Base-Backbone interact. energy: 10.121 local terms energy: -338.767482 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -71.618 flat angles P-C4'-P energy: -48.918 tors. eta vs tors. theta energy: -98.085 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: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1077.602770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.602770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.969886 (E_RNA) where: Base-Base interactions energy: -746.071 where: short stacking energy: -337.697 Base-Backbone interact. energy: -2.292 local terms energy: -329.606820 where: bonds (distance) C4'-P energy: -65.524 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -70.804 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -90.354 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1101.112742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.112742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.479006 (E_RNA) where: Base-Base interactions energy: -759.352 where: short stacking energy: -331.048 Base-Backbone interact. energy: -1.455 local terms energy: -341.671988 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -73.434 flat angles P-C4'-P energy: -56.995 tors. eta vs tors. theta energy: -95.885 Dist. restrs. and SS energy: 1.366 (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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -992.794293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.794293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.330901 (E_RNA) where: Base-Base interactions energy: -700.550 where: short stacking energy: -313.302 Base-Backbone interact. energy: -0.302 local terms energy: -292.478635 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -62.564 flat angles C4'-P-C4' energy: -65.689 flat angles P-C4'-P energy: -46.268 tors. eta vs tors. theta energy: -80.805 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -995.823855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.823855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.393240 (E_RNA) where: Base-Base interactions energy: -705.860 where: short stacking energy: -309.057 Base-Backbone interact. energy: -0.929 local terms energy: -289.604171 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -85.489 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: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -893.428253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.428253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.893686 (E_RNA) where: Base-Base interactions energy: -625.956 where: short stacking energy: -268.888 Base-Backbone interact. energy: 0.528 local terms energy: -268.465913 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -68.318 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: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -968.826416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.826416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.235603 (E_RNA) where: Base-Base interactions energy: -678.784 where: short stacking energy: -300.388 Base-Backbone interact. energy: -0.981 local terms energy: -289.470856 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -90.752 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -870.652998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.652998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.773898 (E_RNA) where: Base-Base interactions energy: -596.874 where: short stacking energy: -254.781 Base-Backbone interact. energy: -1.851 local terms energy: -273.048871 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -72.645 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -812.647625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.647625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.199476 (E_RNA) where: Base-Base interactions energy: -558.967 where: short stacking energy: -226.357 Base-Backbone interact. energy: -1.542 local terms energy: -252.689996 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -65.703 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -830.631861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.631861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.608589 (E_RNA) where: Base-Base interactions energy: -587.687 where: short stacking energy: -245.103 Base-Backbone interact. energy: -0.435 local terms energy: -243.486908 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -62.251 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -68.246 Dist. restrs. and SS energy: 0.977 (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: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1145.415673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.415673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.815080 (E_RNA) where: Base-Base interactions energy: -801.007 where: short stacking energy: -346.433 Base-Backbone interact. energy: -1.650 local terms energy: -343.158767 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -73.428 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -96.345 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1091.005214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.005214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.331285 (E_RNA) where: Base-Base interactions energy: -766.787 where: short stacking energy: -325.279 Base-Backbone interact. energy: 0.019 local terms energy: -324.563012 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -62.770 flat angles C4'-P-C4' energy: -62.811 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -92.337 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1063.651304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.651304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.945456 (E_RNA) where: Base-Base interactions energy: -748.610 where: short stacking energy: -332.102 Base-Backbone interact. energy: -1.450 local terms energy: -313.884966 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -63.328 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -92.651 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: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1008.149090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.149090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.030726 (E_RNA) where: Base-Base interactions energy: -706.737 where: short stacking energy: -315.434 Base-Backbone interact. energy: -3.298 local terms energy: -300.995862 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -61.763 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -85.544 Dist. restrs. and SS energy: 2.882 (S_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: 171 Temperature: 1.100000 Total energy: -1009.633270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.633270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.323610 (E_RNA) where: Base-Base interactions energy: -706.187 where: short stacking energy: -295.255 Base-Backbone interact. energy: -1.142 local terms energy: -302.994050 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -63.625 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -85.161 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: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -974.825866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.825866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.796194 (E_RNA) where: Base-Base interactions energy: -669.874 where: short stacking energy: -292.472 Base-Backbone interact. energy: -0.873 local terms energy: -306.049125 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -71.656 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -81.989 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -889.258799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.258799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.170667 (E_RNA) where: Base-Base interactions energy: -610.059 where: short stacking energy: -259.542 Base-Backbone interact. energy: -1.303 local terms energy: -278.808491 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -75.158 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -864.601703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.601703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.791731 (E_RNA) where: Base-Base interactions energy: -624.653 where: short stacking energy: -254.709 Base-Backbone interact. energy: 0.672 local terms energy: -244.810591 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -68.020 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -856.828289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.828289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.513127 (E_RNA) where: Base-Base interactions energy: -586.912 where: short stacking energy: -253.476 Base-Backbone interact. energy: -1.767 local terms energy: -268.834570 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -70.242 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -761.589913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.589913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.547095 (E_RNA) where: Base-Base interactions energy: -544.618 where: short stacking energy: -232.097 Base-Backbone interact. energy: 0.432 local terms energy: -220.361513 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1137.469198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.469198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.705150 (E_RNA) where: Base-Base interactions energy: -817.697 where: short stacking energy: -329.993 Base-Backbone interact. energy: -1.215 local terms energy: -318.793531 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -68.535 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -92.198 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1113.062868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.062868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.274461 (E_RNA) where: Base-Base interactions energy: -784.469 where: short stacking energy: -342.459 Base-Backbone interact. energy: -0.998 local terms energy: -327.807452 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -64.275 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -54.601 tors. eta vs tors. theta energy: -92.659 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1072.962999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.962999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.404524 (E_RNA) where: Base-Base interactions energy: -751.944 where: short stacking energy: -325.463 Base-Backbone interact. energy: -1.857 local terms energy: -319.603422 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -66.042 flat angles C4'-P-C4' energy: -68.091 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -90.526 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: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1010.163619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.163619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.825606 (E_RNA) where: Base-Base interactions energy: -697.348 where: short stacking energy: -301.212 Base-Backbone interact. energy: 0.856 local terms energy: -314.333417 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -84.872 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1015.027437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.027437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.791565 (E_RNA) where: Base-Base interactions energy: -715.045 where: short stacking energy: -317.417 Base-Backbone interact. energy: -1.459 local terms energy: -299.288051 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -69.329 flat angles P-C4'-P energy: -50.766 tors. eta vs tors. theta energy: -77.991 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -971.466858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.466858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.372247 (E_RNA) where: Base-Base interactions energy: -661.321 where: short stacking energy: -304.175 Base-Backbone interact. energy: -1.828 local terms energy: -309.223152 where: bonds (distance) C4'-P energy: -58.566 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -62.473 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -86.719 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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -886.480708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.480708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.840542 (E_RNA) where: Base-Base interactions energy: -598.408 where: short stacking energy: -274.360 Base-Backbone interact. energy: -0.636 local terms energy: -287.796208 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -77.768 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -904.095266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.095266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.411730 (E_RNA) where: Base-Base interactions energy: -648.719 where: short stacking energy: -266.809 Base-Backbone interact. energy: -1.666 local terms energy: -256.027311 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -72.909 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: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -839.959448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.959448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.885524 (E_RNA) where: Base-Base interactions energy: -588.259 where: short stacking energy: -264.690 Base-Backbone interact. energy: -1.094 local terms energy: -251.532589 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -66.936 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: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -767.381318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.381318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.015271 (E_RNA) where: Base-Base interactions energy: -543.595 where: short stacking energy: -224.131 Base-Backbone interact. energy: 5.622 local terms energy: -234.042609 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 4.634 (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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1138.917997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.917997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.242517 (E_RNA) where: Base-Base interactions energy: -789.174 where: short stacking energy: -337.824 Base-Backbone interact. energy: -2.594 local terms energy: -347.474167 where: bonds (distance) C4'-P energy: -62.814 bonds (distance) P-C4' energy: -65.820 flat angles C4'-P-C4' energy: -71.251 flat angles P-C4'-P energy: -48.965 tors. eta vs tors. theta energy: -98.624 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1098.233156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.233156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.311229 (E_RNA) where: Base-Base interactions energy: -765.443 where: short stacking energy: -336.961 Base-Backbone interact. energy: -1.799 local terms energy: -332.070015 where: bonds (distance) C4'-P energy: -59.798 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -66.879 flat angles P-C4'-P energy: -49.137 tors. eta vs tors. theta energy: -98.394 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1059.790042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.790042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.090496 (E_RNA) where: Base-Base interactions energy: -740.016 where: short stacking energy: -337.977 Base-Backbone interact. energy: -1.314 local terms energy: -318.760250 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -46.082 tors. eta vs tors. theta energy: -92.514 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: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1037.964544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.964544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.407461 (E_RNA) where: Base-Base interactions energy: -730.945 where: short stacking energy: -316.642 Base-Backbone interact. energy: -0.025 local terms energy: -307.437701 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -63.512 flat angles P-C4'-P energy: -50.553 tors. eta vs tors. theta energy: -85.901 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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -989.034703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.034703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.769705 (E_RNA) where: Base-Base interactions energy: -689.258 where: short stacking energy: -292.479 Base-Backbone interact. energy: -2.134 local terms energy: -298.378509 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -87.099 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: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -951.565235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.565235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.345744 (E_RNA) where: Base-Base interactions energy: -656.417 where: short stacking energy: -280.521 Base-Backbone interact. energy: -0.212 local terms energy: -296.716606 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -66.465 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -75.065 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: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -858.354780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.354780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.066045 (E_RNA) where: Base-Base interactions energy: -585.610 where: short stacking energy: -253.160 Base-Backbone interact. energy: -1.101 local terms energy: -272.355220 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -62.117 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -861.439651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.439651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.440111 (E_RNA) where: Base-Base interactions energy: -595.111 where: short stacking energy: -230.746 Base-Backbone interact. energy: 0.588 local terms energy: -267.917057 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -56.731 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -56.741 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: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -812.162931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.162931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.962489 (E_RNA) where: Base-Base interactions energy: -557.271 where: short stacking energy: -223.674 Base-Backbone interact. energy: -1.012 local terms energy: -254.679284 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -61.395 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -774.063113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.063113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.809812 (E_RNA) where: Base-Base interactions energy: -537.523 where: short stacking energy: -225.906 Base-Backbone interact. energy: 1.694 local terms energy: -241.980999 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -61.725 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1131.991846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.991846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.488651 (E_RNA) where: Base-Base interactions energy: -802.228 where: short stacking energy: -323.679 Base-Backbone interact. energy: 2.732 local terms energy: -332.992163 where: bonds (distance) C4'-P energy: -57.697 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -75.357 flat angles P-C4'-P energy: -51.253 tors. eta vs tors. theta energy: -93.488 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: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1109.829424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.829424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.457943 (E_RNA) where: Base-Base interactions energy: -777.870 where: short stacking energy: -333.779 Base-Backbone interact. energy: 0.228 local terms energy: -332.816240 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -73.686 flat angles P-C4'-P energy: -50.280 tors. eta vs tors. theta energy: -89.914 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1067.832057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.832057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.222618 (E_RNA) where: Base-Base interactions energy: -750.522 where: short stacking energy: -326.100 Base-Backbone interact. energy: -1.698 local terms energy: -316.002129 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -65.931 flat angles C4'-P-C4' energy: -66.250 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -91.511 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: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1029.905179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.905179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.164641 (E_RNA) where: Base-Base interactions energy: -716.616 where: short stacking energy: -299.600 Base-Backbone interact. energy: -3.446 local terms energy: -310.102769 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -65.797 flat angles P-C4'-P energy: -48.813 tors. eta vs tors. theta energy: -86.055 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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -984.639486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.639486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.326025 (E_RNA) where: Base-Base interactions energy: -682.134 where: short stacking energy: -291.843 Base-Backbone interact. energy: -2.039 local terms energy: -301.152159 where: bonds (distance) C4'-P energy: -56.384 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -86.511 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -960.119622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.119622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.417218 (E_RNA) where: Base-Base interactions energy: -671.785 where: short stacking energy: -292.013 Base-Backbone interact. energy: -0.602 local terms energy: -288.029642 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -71.210 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -79.499 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -876.446701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.446701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.969772 (E_RNA) where: Base-Base interactions energy: -601.742 where: short stacking energy: -246.015 Base-Backbone interact. energy: -1.902 local terms energy: -273.325381 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -69.188 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: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -869.757033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.757033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.937715 (E_RNA) where: Base-Base interactions energy: -614.731 where: short stacking energy: -247.748 Base-Backbone interact. energy: -2.336 local terms energy: -254.869933 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -66.284 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -821.784732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.784732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.714066 (E_RNA) where: Base-Base interactions energy: -567.728 where: short stacking energy: -243.924 Base-Backbone interact. energy: 1.674 local terms energy: -257.659988 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -66.126 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -61.031 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -772.311149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.311149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.273695 (E_RNA) where: Base-Base interactions energy: -549.665 where: short stacking energy: -221.430 Base-Backbone interact. energy: -3.614 local terms energy: -220.995013 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1134.789046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.789046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.363323 (E_RNA) where: Base-Base interactions energy: -807.357 where: short stacking energy: -333.303 Base-Backbone interact. energy: -1.505 local terms energy: -326.501382 where: bonds (distance) C4'-P energy: -62.561 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -63.813 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -94.247 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1114.905065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.905065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.255705 (E_RNA) where: Base-Base interactions energy: -788.988 where: short stacking energy: -345.576 Base-Backbone interact. energy: -0.932 local terms energy: -325.335962 where: bonds (distance) C4'-P energy: -65.755 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -68.667 flat angles P-C4'-P energy: -45.741 tors. eta vs tors. theta energy: -90.574 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: 175 Temperature: 1.000000 Total energy: -1055.054353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.054353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.336669 (E_RNA) where: Base-Base interactions energy: -744.219 where: short stacking energy: -317.297 Base-Backbone interact. energy: -1.342 local terms energy: -309.776266 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -63.170 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -92.335 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1024.639486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.639486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.103971 (E_RNA) where: Base-Base interactions energy: -720.404 where: short stacking energy: -320.326 Base-Backbone interact. energy: -0.807 local terms energy: -304.893117 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -73.860 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -90.031 Dist. restrs. and SS energy: 1.464 (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: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -996.807676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.807676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.266045 (E_RNA) where: Base-Base interactions energy: -701.328 where: short stacking energy: -310.596 Base-Backbone interact. energy: -0.022 local terms energy: -295.916787 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -90.570 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -963.810024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.810024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.369409 (E_RNA) where: Base-Base interactions energy: -674.703 where: short stacking energy: -291.957 Base-Backbone interact. energy: -1.134 local terms energy: -292.532191 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -47.217 tors. eta vs tors. theta energy: -82.777 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -853.902756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.902756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.505129 (E_RNA) where: Base-Base interactions energy: -604.269 where: short stacking energy: -258.561 Base-Backbone interact. energy: -0.893 local terms energy: -249.342989 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -875.657309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.657309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.065836 (E_RNA) where: Base-Base interactions energy: -609.239 where: short stacking energy: -249.280 Base-Backbone interact. energy: 1.692 local terms energy: -268.518875 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -63.417 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -809.262045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.262045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.642377 (E_RNA) where: Base-Base interactions energy: -581.422 where: short stacking energy: -238.642 Base-Backbone interact. energy: -0.863 local terms energy: -227.357812 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -62.748 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -814.681448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.681448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.414791 (E_RNA) where: Base-Base interactions energy: -570.442 where: short stacking energy: -231.612 Base-Backbone interact. energy: 3.348 local terms energy: -250.320550 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -58.823 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1125.473423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.473423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.867411 (E_RNA) where: Base-Base interactions energy: -790.716 where: short stacking energy: -317.856 Base-Backbone interact. energy: -1.394 local terms energy: -334.757528 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -69.542 flat angles C4'-P-C4' energy: -67.154 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -98.246 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: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1093.245391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.245391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.516536 (E_RNA) where: Base-Base interactions energy: -765.436 where: short stacking energy: -319.214 Base-Backbone interact. energy: 0.431 local terms energy: -328.512165 where: bonds (distance) C4'-P energy: -59.506 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -76.697 flat angles P-C4'-P energy: -48.093 tors. eta vs tors. theta energy: -87.235 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1047.839870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.839870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.354474 (E_RNA) where: Base-Base interactions energy: -734.830 where: short stacking energy: -330.803 Base-Backbone interact. energy: -1.593 local terms energy: -311.931544 where: bonds (distance) C4'-P energy: -58.931 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -46.756 tors. eta vs tors. theta energy: -86.252 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: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1037.182790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.182790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.838682 (E_RNA) where: Base-Base interactions energy: -728.971 where: short stacking energy: -306.927 Base-Backbone interact. energy: -0.182 local terms energy: -308.685352 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -70.109 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -82.305 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1000.542060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.542060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.084289 (E_RNA) where: Base-Base interactions energy: -692.836 where: short stacking energy: -300.938 Base-Backbone interact. energy: -0.658 local terms energy: -307.590690 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -87.996 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: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -962.215226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.215226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.623005 (E_RNA) where: Base-Base interactions energy: -679.319 where: short stacking energy: -278.844 Base-Backbone interact. energy: -1.151 local terms energy: -283.152482 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -76.267 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: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -894.790564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.790564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.597271 (E_RNA) where: Base-Base interactions energy: -629.521 where: short stacking energy: -254.900 Base-Backbone interact. energy: 0.565 local terms energy: -266.641868 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -69.409 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -792.276664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.276664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.567575 (E_RNA) where: Base-Base interactions energy: -576.152 where: short stacking energy: -248.304 Base-Backbone interact. energy: -0.406 local terms energy: -218.008640 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -64.397 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -815.917732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.917732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.574990 (E_RNA) where: Base-Base interactions energy: -572.017 where: short stacking energy: -235.988 Base-Backbone interact. energy: -2.905 local terms energy: -241.652881 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -61.430 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -789.370546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.370546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.649792 (E_RNA) where: Base-Base interactions energy: -539.876 where: short stacking energy: -216.027 Base-Backbone interact. energy: -0.892 local terms energy: -249.881687 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1118.987506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.987506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.660368 (E_RNA) where: Base-Base interactions energy: -780.055 where: short stacking energy: -332.246 Base-Backbone interact. energy: -1.413 local terms energy: -338.192186 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -69.915 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -103.956 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: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1098.343018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.343018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.708351 (E_RNA) where: Base-Base interactions energy: -777.648 where: short stacking energy: -333.391 Base-Backbone interact. energy: 0.612 local terms energy: -321.672098 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -52.123 tors. eta vs tors. theta energy: -82.082 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1072.080024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.080024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.595353 (E_RNA) where: Base-Base interactions energy: -756.819 where: short stacking energy: -336.264 Base-Backbone interact. energy: -0.381 local terms energy: -315.395335 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -68.877 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -97.162 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1039.844606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.844606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.445997 (E_RNA) where: Base-Base interactions energy: -722.573 where: short stacking energy: -319.989 Base-Backbone interact. energy: -1.230 local terms energy: -316.642788 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -66.154 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -92.595 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1008.206439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.206439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.638110 (E_RNA) where: Base-Base interactions energy: -703.973 where: short stacking energy: -297.552 Base-Backbone interact. energy: -1.874 local terms energy: -302.791849 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -65.845 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -86.360 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -937.221043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.221043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.151356 (E_RNA) where: Base-Base interactions energy: -658.687 where: short stacking energy: -273.858 Base-Backbone interact. energy: -1.782 local terms energy: -278.683187 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -77.298 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: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -924.378341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.378341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.320290 (E_RNA) where: Base-Base interactions energy: -647.307 where: short stacking energy: -275.025 Base-Backbone interact. energy: -1.308 local terms energy: -276.705903 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -62.280 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -78.886 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -831.979592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.979592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.010690 (E_RNA) where: Base-Base interactions energy: -563.821 where: short stacking energy: -253.511 Base-Backbone interact. energy: -1.536 local terms energy: -267.653562 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -67.271 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -59.865 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: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -820.760615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.760615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.317751 (E_RNA) where: Base-Base interactions energy: -570.439 where: short stacking energy: -246.717 Base-Backbone interact. energy: 0.406 local terms energy: -251.284429 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -806.826483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.826483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.716189 (E_RNA) where: Base-Base interactions energy: -579.303 where: short stacking energy: -242.102 Base-Backbone interact. energy: -1.810 local terms energy: -227.603613 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -64.738 Dist. restrs. and SS energy: 1.890 (S_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: 178 Temperature: 0.900000 Total energy: -1118.528598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.528598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.957756 (E_RNA) where: Base-Base interactions energy: -798.534 where: short stacking energy: -325.795 Base-Backbone interact. energy: 0.494 local terms energy: -320.917863 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -68.241 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -84.582 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: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1110.598714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.598714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.305322 (E_RNA) where: Base-Base interactions energy: -772.201 where: short stacking energy: -343.944 Base-Backbone interact. energy: -2.781 local terms energy: -336.323678 where: bonds (distance) C4'-P energy: -59.041 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -69.102 flat angles P-C4'-P energy: -49.826 tors. eta vs tors. theta energy: -99.892 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: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1061.998066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.998066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.480718 (E_RNA) where: Base-Base interactions energy: -749.000 where: short stacking energy: -329.263 Base-Backbone interact. energy: -2.463 local terms energy: -311.017529 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -55.285 tors. eta vs tors. theta energy: -87.372 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: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1041.213073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.213073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.716758 (E_RNA) where: Base-Base interactions energy: -742.227 where: short stacking energy: -316.584 Base-Backbone interact. energy: -1.476 local terms energy: -298.012990 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -66.935 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -84.958 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -976.586926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.586926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.092446 (E_RNA) where: Base-Base interactions energy: -698.488 where: short stacking energy: -282.780 Base-Backbone interact. energy: -1.488 local terms energy: -277.116334 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -74.872 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -962.167867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.167867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.556950 (E_RNA) where: Base-Base interactions energy: -663.894 where: short stacking energy: -263.660 Base-Backbone interact. energy: -0.776 local terms energy: -297.887623 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -71.437 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -77.326 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -959.927208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.927208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.176528 (E_RNA) where: Base-Base interactions energy: -686.297 where: short stacking energy: -299.736 Base-Backbone interact. energy: 1.262 local terms energy: -275.142043 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -67.558 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -76.856 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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -822.355655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.355655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.161759 (E_RNA) where: Base-Base interactions energy: -571.946 where: short stacking energy: -249.419 Base-Backbone interact. energy: -0.696 local terms energy: -251.520520 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -63.229 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: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -868.810697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.810697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.587286 (E_RNA) where: Base-Base interactions energy: -614.853 where: short stacking energy: -266.105 Base-Backbone interact. energy: -1.126 local terms energy: -253.608462 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -69.704 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: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -798.472172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.472172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.338784 (E_RNA) where: Base-Base interactions energy: -560.042 where: short stacking energy: -246.161 Base-Backbone interact. energy: -1.091 local terms energy: -242.205881 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -66.549 Dist. restrs. and SS energy: 4.867 (S_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: 179 Temperature: 0.900000 Total energy: -1103.963062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.963062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.664220 (E_RNA) where: Base-Base interactions energy: -772.057 where: short stacking energy: -332.000 Base-Backbone interact. energy: 0.393 local terms energy: -333.000817 where: bonds (distance) C4'-P energy: -69.390 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -69.418 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -94.089 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: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1119.438816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.438816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.852284 (E_RNA) where: Base-Base interactions energy: -784.201 where: short stacking energy: -343.465 Base-Backbone interact. energy: -1.040 local terms energy: -334.611709 where: bonds (distance) C4'-P energy: -56.980 bonds (distance) P-C4' energy: -61.132 flat angles C4'-P-C4' energy: -70.333 flat angles P-C4'-P energy: -50.226 tors. eta vs tors. theta energy: -95.940 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1030.700430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.700430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.335081 (E_RNA) where: Base-Base interactions energy: -710.089 where: short stacking energy: -306.157 Base-Backbone interact. energy: -0.746 local terms energy: -320.499931 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -68.300 flat angles C4'-P-C4' energy: -69.223 flat angles P-C4'-P energy: -52.354 tors. eta vs tors. theta energy: -82.143 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1026.444926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.444926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.510507 (E_RNA) where: Base-Base interactions energy: -717.814 where: short stacking energy: -307.789 Base-Backbone interact. energy: -1.428 local terms energy: -308.268799 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -62.366 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -49.045 tors. eta vs tors. theta energy: -81.535 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -978.976968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.976968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.712144 (E_RNA) where: Base-Base interactions energy: -676.820 where: short stacking energy: -274.207 Base-Backbone interact. energy: -1.767 local terms energy: -301.125634 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -73.269 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: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -971.776233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.776233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.221566 (E_RNA) where: Base-Base interactions energy: -674.223 where: short stacking energy: -294.038 Base-Backbone interact. energy: 0.548 local terms energy: -299.546737 where: bonds (distance) C4'-P energy: -61.794 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -937.437993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.437993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.953080 (E_RNA) where: Base-Base interactions energy: -651.557 where: short stacking energy: -278.049 Base-Backbone interact. energy: -1.405 local terms energy: -285.990671 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -51.669 tors. eta vs tors. theta energy: -77.906 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: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -869.497029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.497029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.727460 (E_RNA) where: Base-Base interactions energy: -602.982 where: short stacking energy: -264.070 Base-Backbone interact. energy: -2.015 local terms energy: -265.731230 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -65.857 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: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -780.472113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.472113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.389629 (E_RNA) where: Base-Base interactions energy: -551.042 where: short stacking energy: -226.254 Base-Backbone interact. energy: 3.051 local terms energy: -233.398758 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -55.452 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: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -778.243919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.243919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.634265 (E_RNA) where: Base-Base interactions energy: -536.188 where: short stacking energy: -220.900 Base-Backbone interact. energy: -1.204 local terms energy: -242.241923 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -68.731 Dist. restrs. and SS energy: 1.390 (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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1157.160529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.160529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.782198 (E_RNA) where: Base-Base interactions energy: -804.323 where: short stacking energy: -350.824 Base-Backbone interact. energy: -1.478 local terms energy: -351.981799 where: bonds (distance) C4'-P energy: -63.581 bonds (distance) P-C4' energy: -61.639 flat angles C4'-P-C4' energy: -72.796 flat angles P-C4'-P energy: -54.780 tors. eta vs tors. theta energy: -99.186 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1093.500206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.500206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.930390 (E_RNA) where: Base-Base interactions energy: -769.242 where: short stacking energy: -321.926 Base-Backbone interact. energy: -2.696 local terms energy: -321.992145 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -57.423 flat angles C4'-P-C4' energy: -70.254 flat angles P-C4'-P energy: -47.159 tors. eta vs tors. theta energy: -92.684 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1064.215992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.215992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.309762 (E_RNA) where: Base-Base interactions energy: -732.748 where: short stacking energy: -311.834 Base-Backbone interact. energy: 1.962 local terms energy: -334.523703 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -92.438 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: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1033.619441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.619441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.226821 (E_RNA) where: Base-Base interactions energy: -724.552 where: short stacking energy: -315.276 Base-Backbone interact. energy: -1.049 local terms energy: -309.625163 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -61.583 flat angles C4'-P-C4' energy: -65.758 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -89.136 Dist. restrs. and SS energy: 1.607 (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: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1006.718672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.718672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.685445 (E_RNA) where: Base-Base interactions energy: -705.056 where: short stacking energy: -303.009 Base-Backbone interact. energy: -1.522 local terms energy: -301.107755 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -61.836 flat angles C4'-P-C4' energy: -64.024 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -79.158 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: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -976.443628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.443628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.506481 (E_RNA) where: Base-Base interactions energy: -700.354 where: short stacking energy: -313.256 Base-Backbone interact. energy: -0.408 local terms energy: -276.744339 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -87.686 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -941.352023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.352023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.821228 (E_RNA) where: Base-Base interactions energy: -645.880 where: short stacking energy: -272.161 Base-Backbone interact. energy: -1.110 local terms energy: -295.831860 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -62.665 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -83.414 Dist. restrs. and SS energy: 1.469 (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: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -865.216888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.216888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.465095 (E_RNA) where: Base-Base interactions energy: -597.975 where: short stacking energy: -253.593 Base-Backbone interact. energy: -1.842 local terms energy: -266.648138 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -64.905 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: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -819.476450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.476450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.089457 (E_RNA) where: Base-Base interactions energy: -577.610 where: short stacking energy: -226.871 Base-Backbone interact. energy: -0.359 local terms energy: -242.120207 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -55.669 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -773.448774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.448774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.610001 (E_RNA) where: Base-Base interactions energy: -551.991 where: short stacking energy: -229.834 Base-Backbone interact. energy: -0.987 local terms energy: -221.632046 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1133.298134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.298134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.853985 (E_RNA) where: Base-Base interactions energy: -790.934 where: short stacking energy: -342.734 Base-Backbone interact. energy: -0.073 local terms energy: -342.847267 where: bonds (distance) C4'-P energy: -61.649 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -71.821 flat angles P-C4'-P energy: -49.492 tors. eta vs tors. theta energy: -103.259 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1106.865701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.865701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.427893 (E_RNA) where: Base-Base interactions energy: -789.440 where: short stacking energy: -326.440 Base-Backbone interact. energy: 0.988 local terms energy: -318.975106 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -67.303 flat angles C4'-P-C4' energy: -70.372 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -90.004 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1071.369568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.369568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.683383 (E_RNA) where: Base-Base interactions energy: -739.751 where: short stacking energy: -331.221 Base-Backbone interact. energy: -0.798 local terms energy: -331.133825 where: bonds (distance) C4'-P energy: -63.648 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -70.663 flat angles P-C4'-P energy: -47.965 tors. eta vs tors. theta energy: -95.161 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: 181 Temperature: 1.050000 Total energy: -1006.758104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.758104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.190061 (E_RNA) where: Base-Base interactions energy: -711.254 where: short stacking energy: -296.617 Base-Backbone interact. energy: -0.822 local terms energy: -295.114019 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -70.085 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -86.869 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: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -980.248118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.248118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.528689 (E_RNA) where: Base-Base interactions energy: -704.317 where: short stacking energy: -289.092 Base-Backbone interact. energy: -0.491 local terms energy: -275.720272 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -65.874 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -75.986 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1008.327847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.327847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.138639 (E_RNA) where: Base-Base interactions energy: -680.343 where: short stacking energy: -300.309 Base-Backbone interact. energy: -2.264 local terms energy: -326.531624 where: bonds (distance) C4'-P energy: -64.798 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -71.610 flat angles P-C4'-P energy: -49.710 tors. eta vs tors. theta energy: -83.509 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -952.197410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.197410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.782758 (E_RNA) where: Base-Base interactions energy: -665.708 where: short stacking energy: -290.864 Base-Backbone interact. energy: -0.877 local terms energy: -286.197510 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -84.662 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -838.668830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.668830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.959494 (E_RNA) where: Base-Base interactions energy: -582.750 where: short stacking energy: -256.509 Base-Backbone interact. energy: 1.538 local terms energy: -257.747722 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -833.031694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.031694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.368788 (E_RNA) where: Base-Base interactions energy: -559.845 where: short stacking energy: -243.679 Base-Backbone interact. energy: -0.838 local terms energy: -273.685895 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -65.088 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: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -802.800371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.800371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.739128 (E_RNA) where: Base-Base interactions energy: -544.808 where: short stacking energy: -227.567 Base-Backbone interact. energy: -2.190 local terms energy: -257.740717 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -64.328 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1157.937526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.937526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.272314 (E_RNA) where: Base-Base interactions energy: -812.314 where: short stacking energy: -336.573 Base-Backbone interact. energy: -1.727 local terms energy: -344.231003 where: bonds (distance) C4'-P energy: -60.575 bonds (distance) P-C4' energy: -59.828 flat angles C4'-P-C4' energy: -74.470 flat angles P-C4'-P energy: -47.879 tors. eta vs tors. theta energy: -101.480 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1094.429038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.429038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.149840 (E_RNA) where: Base-Base interactions energy: -772.336 where: short stacking energy: -320.004 Base-Backbone interact. energy: -0.613 local terms energy: -322.201034 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -59.718 flat angles C4'-P-C4' energy: -72.730 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -92.589 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: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1055.415284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.415284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.737887 (E_RNA) where: Base-Base interactions energy: -751.514 where: short stacking energy: -334.401 Base-Backbone interact. energy: -3.653 local terms energy: -300.571637 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -70.097 flat angles P-C4'-P energy: -43.338 tors. eta vs tors. theta energy: -88.888 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1030.963254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.963254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.790978 (E_RNA) where: Base-Base interactions energy: -726.036 where: short stacking energy: -290.091 Base-Backbone interact. energy: -2.239 local terms energy: -303.516078 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -74.827 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -79.537 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -977.263085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.263085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.822121 (E_RNA) where: Base-Base interactions energy: -676.972 where: short stacking energy: -283.607 Base-Backbone interact. energy: -0.552 local terms energy: -300.297473 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -62.261 flat angles C4'-P-C4' energy: -66.325 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -81.829 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -954.704801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.704801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.966061 (E_RNA) where: Base-Base interactions energy: -689.237 where: short stacking energy: -295.123 Base-Backbone interact. energy: -0.917 local terms energy: -265.811564 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -87.658 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -939.324950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.324950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.980072 (E_RNA) where: Base-Base interactions energy: -671.740 where: short stacking energy: -283.405 Base-Backbone interact. energy: 2.965 local terms energy: -271.204647 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -45.667 tors. eta vs tors. theta energy: -79.150 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -780.948361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.948361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.545895 (E_RNA) where: Base-Base interactions energy: -543.328 where: short stacking energy: -238.237 Base-Backbone interact. energy: 0.547 local terms energy: -239.764763 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -60.508 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -813.880172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.880172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.331987 (E_RNA) where: Base-Base interactions energy: -565.256 where: short stacking energy: -253.954 Base-Backbone interact. energy: -2.298 local terms energy: -247.778243 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -60.179 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -838.645933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.645933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.049868 (E_RNA) where: Base-Base interactions energy: -595.282 where: short stacking energy: -245.271 Base-Backbone interact. energy: 1.870 local terms energy: -245.637804 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -68.929 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: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1141.366576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.366576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.556275 (E_RNA) where: Base-Base interactions energy: -794.486 where: short stacking energy: -343.912 Base-Backbone interact. energy: -1.831 local terms energy: -345.239678 where: bonds (distance) C4'-P energy: -64.219 bonds (distance) P-C4' energy: -65.411 flat angles C4'-P-C4' energy: -69.526 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -101.216 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1118.221027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.221027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.616405 (E_RNA) where: Base-Base interactions energy: -786.013 where: short stacking energy: -336.221 Base-Backbone interact. energy: -0.809 local terms energy: -331.793790 where: bonds (distance) C4'-P energy: -60.071 bonds (distance) P-C4' energy: -63.767 flat angles C4'-P-C4' energy: -70.720 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -88.766 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1059.566024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.566024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.895480 (E_RNA) where: Base-Base interactions energy: -742.095 where: short stacking energy: -322.202 Base-Backbone interact. energy: -1.681 local terms energy: -316.120032 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -71.865 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -92.967 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: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1065.766464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.766464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.271370 (E_RNA) where: Base-Base interactions energy: -743.420 where: short stacking energy: -320.426 Base-Backbone interact. energy: -1.039 local terms energy: -321.813267 where: bonds (distance) C4'-P energy: -58.566 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -72.379 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -89.868 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -970.540047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.540047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.266877 (E_RNA) where: Base-Base interactions energy: -695.321 where: short stacking energy: -305.247 Base-Backbone interact. energy: 0.540 local terms energy: -276.486213 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -86.161 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: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -936.123227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.123227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.006520 (E_RNA) where: Base-Base interactions energy: -645.098 where: short stacking energy: -265.331 Base-Backbone interact. energy: -1.254 local terms energy: -291.655019 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -65.110 flat angles C4'-P-C4' energy: -65.040 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -927.684971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.684971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.181551 (E_RNA) where: Base-Base interactions energy: -653.494 where: short stacking energy: -295.476 Base-Backbone interact. energy: 1.036 local terms energy: -275.723446 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -72.557 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -804.704664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.704664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.504450 (E_RNA) where: Base-Base interactions energy: -552.015 where: short stacking energy: -220.447 Base-Backbone interact. energy: 0.745 local terms energy: -257.234269 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -58.695 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: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -824.728055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.728055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.279286 (E_RNA) where: Base-Base interactions energy: -570.112 where: short stacking energy: -218.729 Base-Backbone interact. energy: 0.086 local terms energy: -256.253576 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -59.371 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -815.369622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.369622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.018944 (E_RNA) where: Base-Base interactions energy: -579.022 where: short stacking energy: -263.765 Base-Backbone interact. energy: 1.779 local terms energy: -238.775869 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -67.783 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1130.010100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.010100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.623078 (E_RNA) where: Base-Base interactions energy: -790.007 where: short stacking energy: -337.056 Base-Backbone interact. energy: -1.889 local terms energy: -338.727489 where: bonds (distance) C4'-P energy: -60.621 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -69.601 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -101.200 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1110.509890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.509890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.054084 (E_RNA) where: Base-Base interactions energy: -773.846 where: short stacking energy: -330.935 Base-Backbone interact. energy: -1.854 local terms energy: -335.354387 where: bonds (distance) C4'-P energy: -63.485 bonds (distance) P-C4' energy: -62.244 flat angles C4'-P-C4' energy: -68.352 flat angles P-C4'-P energy: -52.907 tors. eta vs tors. theta energy: -88.366 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1051.419038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.419038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.343767 (E_RNA) where: Base-Base interactions energy: -723.954 where: short stacking energy: -322.312 Base-Backbone interact. energy: -1.413 local terms energy: -326.976531 where: bonds (distance) C4'-P energy: -58.851 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -67.280 flat angles P-C4'-P energy: -51.659 tors. eta vs tors. theta energy: -86.723 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: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1047.874241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.874241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.559526 (E_RNA) where: Base-Base interactions energy: -736.209 where: short stacking energy: -319.422 Base-Backbone interact. energy: -1.750 local terms energy: -310.600308 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -65.140 flat angles P-C4'-P energy: -46.776 tors. eta vs tors. theta energy: -85.517 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -983.747654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.747654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.385586 (E_RNA) where: Base-Base interactions energy: -682.288 where: short stacking energy: -306.515 Base-Backbone interact. energy: -0.279 local terms energy: -301.817974 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -64.937 flat angles C4'-P-C4' energy: -60.867 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -86.792 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -920.035049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.035049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.293002 (E_RNA) where: Base-Base interactions energy: -662.067 where: short stacking energy: -255.808 Base-Backbone interact. energy: -2.131 local terms energy: -257.094778 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -68.101 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -915.973853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.973853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.247720 (E_RNA) where: Base-Base interactions energy: -650.897 where: short stacking energy: -276.887 Base-Backbone interact. energy: -0.414 local terms energy: -265.936401 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -61.783 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -798.727769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.727769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.786669 (E_RNA) where: Base-Base interactions energy: -556.017 where: short stacking energy: -236.800 Base-Backbone interact. energy: -2.438 local terms energy: -242.332253 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -849.837697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.837697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.525458 (E_RNA) where: Base-Base interactions energy: -604.191 where: short stacking energy: -243.829 Base-Backbone interact. energy: 2.397 local terms energy: -248.731221 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -65.630 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -797.344989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.344989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.638803 (E_RNA) where: Base-Base interactions energy: -548.685 where: short stacking energy: -233.717 Base-Backbone interact. energy: 0.395 local terms energy: -250.348488 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1127.738982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.738982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.984559 (E_RNA) where: Base-Base interactions energy: -792.922 where: short stacking energy: -339.955 Base-Backbone interact. energy: -0.333 local terms energy: -335.729875 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -59.085 flat angles C4'-P-C4' energy: -66.656 flat angles P-C4'-P energy: -53.075 tors. eta vs tors. theta energy: -101.362 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: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1098.481523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.481523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.154228 (E_RNA) where: Base-Base interactions energy: -765.776 where: short stacking energy: -334.561 Base-Backbone interact. energy: -0.905 local terms energy: -332.472984 where: bonds (distance) C4'-P energy: -60.076 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -73.744 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -93.018 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1054.572126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.572126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.499932 (E_RNA) where: Base-Base interactions energy: -743.275 where: short stacking energy: -317.277 Base-Backbone interact. energy: -0.943 local terms energy: -311.281585 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -58.858 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -48.319 tors. eta vs tors. theta energy: -88.473 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1035.687200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.687200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.522002 (E_RNA) where: Base-Base interactions energy: -726.955 where: short stacking energy: -294.725 Base-Backbone interact. energy: -0.719 local terms energy: -308.848001 where: bonds (distance) C4'-P energy: -64.846 bonds (distance) P-C4' energy: -59.611 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -79.940 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1007.790984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.790984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.186514 (E_RNA) where: Base-Base interactions energy: -700.811 where: short stacking energy: -309.937 Base-Backbone interact. energy: -1.285 local terms energy: -306.090987 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -90.416 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: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -979.281518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.281518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.401296 (E_RNA) where: Base-Base interactions energy: -671.639 where: short stacking energy: -267.989 Base-Backbone interact. energy: -0.687 local terms energy: -308.074601 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -70.950 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -80.061 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -896.862013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.862013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.858680 (E_RNA) where: Base-Base interactions energy: -647.740 where: short stacking energy: -263.715 Base-Backbone interact. energy: -1.418 local terms energy: -248.701155 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: 0.997 (S_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: 185 Temperature: 1.250000 Total energy: -830.683474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.683474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.373706 (E_RNA) where: Base-Base interactions energy: -565.700 where: short stacking energy: -234.413 Base-Backbone interact. energy: -0.924 local terms energy: -264.749512 where: bonds (distance) C4'-P energy: -56.380 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -800.785565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.785565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.875060 (E_RNA) where: Base-Base interactions energy: -575.429 where: short stacking energy: -243.021 Base-Backbone interact. energy: -2.499 local terms energy: -223.946643 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -799.038810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.038810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.068502 (E_RNA) where: Base-Base interactions energy: -551.678 where: short stacking energy: -227.760 Base-Backbone interact. energy: 0.681 local terms energy: -250.071734 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -65.131 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1131.288023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.288023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.951150 (E_RNA) where: Base-Base interactions energy: -783.402 where: short stacking energy: -341.908 Base-Backbone interact. energy: -1.585 local terms energy: -346.964391 where: bonds (distance) C4'-P energy: -55.093 bonds (distance) P-C4' energy: -70.989 flat angles C4'-P-C4' energy: -77.026 flat angles P-C4'-P energy: -49.808 tors. eta vs tors. theta energy: -94.048 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: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1107.325492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.325492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.097986 (E_RNA) where: Base-Base interactions energy: -794.136 where: short stacking energy: -331.068 Base-Backbone interact. energy: 3.734 local terms energy: -317.696048 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -90.488 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1068.594985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.594985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.076864 (E_RNA) where: Base-Base interactions energy: -774.676 where: short stacking energy: -325.466 Base-Backbone interact. energy: -0.372 local terms energy: -294.028444 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -67.033 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -87.317 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: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1022.019885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.019885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.204595 (E_RNA) where: Base-Base interactions energy: -725.880 where: short stacking energy: -324.336 Base-Backbone interact. energy: 2.458 local terms energy: -298.782810 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -63.493 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -89.926 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1005.077174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.077174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.890470 (E_RNA) where: Base-Base interactions energy: -707.373 where: short stacking energy: -303.224 Base-Backbone interact. energy: -2.239 local terms energy: -296.277793 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -90.967 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: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -990.499801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.499801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.400621 (E_RNA) where: Base-Base interactions energy: -689.000 where: short stacking energy: -304.391 Base-Backbone interact. energy: -2.080 local terms energy: -301.320813 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -69.676 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -89.760 Dist. restrs. and SS energy: 1.901 (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: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -910.726485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.726485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.288789 (E_RNA) where: Base-Base interactions energy: -638.101 where: short stacking energy: -252.568 Base-Backbone interact. energy: 1.288 local terms energy: -275.475162 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -64.006 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: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -858.655852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.655852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.843954 (E_RNA) where: Base-Base interactions energy: -577.657 where: short stacking energy: -238.364 Base-Backbone interact. energy: -1.318 local terms energy: -280.868572 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -62.333 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -69.889 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -807.683353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.683353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.158457 (E_RNA) where: Base-Base interactions energy: -549.853 where: short stacking energy: -239.532 Base-Backbone interact. energy: 0.281 local terms energy: -258.586861 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -60.859 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -60.654 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: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -793.110365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.110365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.781177 (E_RNA) where: Base-Base interactions energy: -538.230 where: short stacking energy: -227.400 Base-Backbone interact. energy: -1.895 local terms energy: -253.655837 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -56.409 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: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1150.291849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.291849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.136851 (E_RNA) where: Base-Base interactions energy: -799.674 where: short stacking energy: -348.744 Base-Backbone interact. energy: -3.962 local terms energy: -347.500801 where: bonds (distance) C4'-P energy: -67.396 bonds (distance) P-C4' energy: -65.152 flat angles C4'-P-C4' energy: -70.581 flat angles P-C4'-P energy: -48.988 tors. eta vs tors. theta energy: -95.383 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1099.031935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.031935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.351852 (E_RNA) where: Base-Base interactions energy: -780.788 where: short stacking energy: -328.362 Base-Backbone interact. energy: -2.161 local terms energy: -316.402467 where: bonds (distance) C4'-P energy: -66.277 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -90.917 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1092.060346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.060346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.871643 (E_RNA) where: Base-Base interactions energy: -770.379 where: short stacking energy: -319.254 Base-Backbone interact. energy: 2.449 local terms energy: -324.942024 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -93.576 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: 187 Temperature: 1.050000 Total energy: -1021.251669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.251669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.070228 (E_RNA) where: Base-Base interactions energy: -704.840 where: short stacking energy: -315.767 Base-Backbone interact. energy: -2.072 local terms energy: -315.158062 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -88.263 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: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1000.521879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.521879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.442969 (E_RNA) where: Base-Base interactions energy: -694.668 where: short stacking energy: -300.018 Base-Backbone interact. energy: -0.907 local terms energy: -305.867629 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -61.936 flat angles C4'-P-C4' energy: -67.663 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -89.292 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -956.409804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.409804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.970425 (E_RNA) where: Base-Base interactions energy: -677.418 where: short stacking energy: -261.579 Base-Backbone interact. energy: -1.053 local terms energy: -279.498984 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -892.126850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.126850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.294164 (E_RNA) where: Base-Base interactions energy: -611.771 where: short stacking energy: -267.360 Base-Backbone interact. energy: 0.844 local terms energy: -284.367367 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -61.368 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: 3.167 (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: 187 Temperature: 1.250000 Total energy: -838.546315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.546315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.555231 (E_RNA) where: Base-Base interactions energy: -577.910 where: short stacking energy: -252.857 Base-Backbone interact. energy: 3.057 local terms energy: -264.702216 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -66.438 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -70.588 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: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -742.742975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.742975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.027237 (E_RNA) where: Base-Base interactions energy: -532.400 where: short stacking energy: -221.004 Base-Backbone interact. energy: -0.071 local terms energy: -211.556653 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -824.373464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.373464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.289715 (E_RNA) where: Base-Base interactions energy: -562.625 where: short stacking energy: -244.418 Base-Backbone interact. energy: -0.995 local terms energy: -261.669338 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -61.492 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: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1121.171567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.171567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.927818 (E_RNA) where: Base-Base interactions energy: -785.667 where: short stacking energy: -343.512 Base-Backbone interact. energy: -1.099 local terms energy: -335.161872 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -70.083 flat angles C4'-P-C4' energy: -67.109 flat angles P-C4'-P energy: -53.775 tors. eta vs tors. theta energy: -94.390 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: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1094.118269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.118269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.604925 (E_RNA) where: Base-Base interactions energy: -762.002 where: short stacking energy: -325.400 Base-Backbone interact. energy: 1.183 local terms energy: -333.786179 where: bonds (distance) C4'-P energy: -62.582 bonds (distance) P-C4' energy: -63.582 flat angles C4'-P-C4' energy: -72.012 flat angles P-C4'-P energy: -50.466 tors. eta vs tors. theta energy: -85.145 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1094.377734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.377734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.899784 (E_RNA) where: Base-Base interactions energy: -759.170 where: short stacking energy: -327.048 Base-Backbone interact. energy: -2.201 local terms energy: -333.528412 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -71.354 flat angles C4'-P-C4' energy: -65.283 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -94.699 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1015.693583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.693583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.369556 (E_RNA) where: Base-Base interactions energy: -702.737 where: short stacking energy: -313.525 Base-Backbone interact. energy: -3.679 local terms energy: -309.953509 where: bonds (distance) C4'-P energy: -58.715 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -87.761 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: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -978.621430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.621430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.423055 (E_RNA) where: Base-Base interactions energy: -684.145 where: short stacking energy: -293.836 Base-Backbone interact. energy: -0.105 local terms energy: -296.173407 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -67.608 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -79.988 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -967.495211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.495211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.986038 (E_RNA) where: Base-Base interactions energy: -690.618 where: short stacking energy: -298.665 Base-Backbone interact. energy: -0.145 local terms energy: -277.222962 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -78.753 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -895.257287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.257287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.742443 (E_RNA) where: Base-Base interactions energy: -620.197 where: short stacking energy: -269.080 Base-Backbone interact. energy: -0.320 local terms energy: -275.226084 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -79.215 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: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -921.782790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.782790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.367363 (E_RNA) where: Base-Base interactions energy: -645.786 where: short stacking energy: -276.874 Base-Backbone interact. energy: 3.277 local terms energy: -284.858584 where: bonds (distance) C4'-P energy: -56.426 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -74.806 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: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -834.763251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.763251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.519650 (E_RNA) where: Base-Base interactions energy: -598.222 where: short stacking energy: -242.081 Base-Backbone interact. energy: 3.422 local terms energy: -240.719134 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -67.824 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: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -804.598517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.598517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.000446 (E_RNA) where: Base-Base interactions energy: -551.309 where: short stacking energy: -233.189 Base-Backbone interact. energy: -0.837 local terms energy: -255.854909 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -59.317 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: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1131.607903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.607903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.984336 (E_RNA) where: Base-Base interactions energy: -794.156 where: short stacking energy: -344.386 Base-Backbone interact. energy: -1.252 local terms energy: -336.576016 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -75.844 flat angles P-C4'-P energy: -53.838 tors. eta vs tors. theta energy: -91.868 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1091.909673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.909673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.153058 (E_RNA) where: Base-Base interactions energy: -756.854 where: short stacking energy: -328.024 Base-Backbone interact. energy: 0.371 local terms energy: -335.669932 where: bonds (distance) C4'-P energy: -60.740 bonds (distance) P-C4' energy: -67.374 flat angles C4'-P-C4' energy: -70.839 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -86.712 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: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1075.037682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.037682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.898043 (E_RNA) where: Base-Base interactions energy: -754.270 where: short stacking energy: -309.068 Base-Backbone interact. energy: 1.056 local terms energy: -323.684362 where: bonds (distance) C4'-P energy: -59.703 bonds (distance) P-C4' energy: -62.271 flat angles C4'-P-C4' energy: -68.419 flat angles P-C4'-P energy: -44.919 tors. eta vs tors. theta energy: -88.372 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: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1018.797695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.797695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.440312 (E_RNA) where: Base-Base interactions energy: -722.110 where: short stacking energy: -299.319 Base-Backbone interact. energy: -4.797 local terms energy: -292.532585 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -66.203 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -89.136 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: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -965.071838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.071838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.802774 (E_RNA) where: Base-Base interactions energy: -678.016 where: short stacking energy: -280.172 Base-Backbone interact. energy: 0.201 local terms energy: -287.987659 where: bonds (distance) C4'-P energy: -59.780 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -48.390 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: 0.731 (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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -937.038934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.038934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.922704 (E_RNA) where: Base-Base interactions energy: -652.207 where: short stacking energy: -288.835 Base-Backbone interact. energy: -1.001 local terms energy: -284.714810 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -68.690 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -71.198 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -883.501607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.501607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.456213 (E_RNA) where: Base-Base interactions energy: -609.933 where: short stacking energy: -264.607 Base-Backbone interact. energy: -0.590 local terms energy: -273.933766 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -67.332 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: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -863.137690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.137690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.223313 (E_RNA) where: Base-Base interactions energy: -603.910 where: short stacking energy: -237.336 Base-Backbone interact. energy: 0.016 local terms energy: -260.328370 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -66.997 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -865.648617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.648617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.294362 (E_RNA) where: Base-Base interactions energy: -626.664 where: short stacking energy: -256.718 Base-Backbone interact. energy: -1.336 local terms energy: -241.294840 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -800.742835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.742835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.336727 (E_RNA) where: Base-Base interactions energy: -560.699 where: short stacking energy: -245.876 Base-Backbone interact. energy: -1.662 local terms energy: -238.975808 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -58.732 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: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1131.348982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.348982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.550835 (E_RNA) where: Base-Base interactions energy: -791.966 where: short stacking energy: -341.619 Base-Backbone interact. energy: -0.622 local terms energy: -338.962722 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -73.891 flat angles P-C4'-P energy: -52.123 tors. eta vs tors. theta energy: -97.321 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: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1111.070531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.070531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.373393 (E_RNA) where: Base-Base interactions energy: -779.231 where: short stacking energy: -342.483 Base-Backbone interact. energy: -1.871 local terms energy: -330.271891 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -72.299 flat angles P-C4'-P energy: -52.231 tors. eta vs tors. theta energy: -92.277 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1075.911842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.911842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.328901 (E_RNA) where: Base-Base interactions energy: -751.248 where: short stacking energy: -323.932 Base-Backbone interact. energy: 1.659 local terms energy: -326.740785 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -98.106 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1031.558692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.558692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.980424 (E_RNA) where: Base-Base interactions energy: -724.692 where: short stacking energy: -308.616 Base-Backbone interact. energy: -1.583 local terms energy: -305.705131 where: bonds (distance) C4'-P energy: -61.359 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -69.929 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -83.842 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -972.985021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.985021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.999828 (E_RNA) where: Base-Base interactions energy: -682.912 where: short stacking energy: -287.622 Base-Backbone interact. energy: 0.259 local terms energy: -291.346816 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -66.566 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -964.724862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.724862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.959534 (E_RNA) where: Base-Base interactions energy: -675.426 where: short stacking energy: -286.551 Base-Backbone interact. energy: -0.376 local terms energy: -290.156718 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -77.736 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -886.435097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.435097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.189984 (E_RNA) where: Base-Base interactions energy: -609.245 where: short stacking energy: -276.615 Base-Backbone interact. energy: 0.825 local terms energy: -279.769936 where: bonds (distance) C4'-P energy: -54.258 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -69.585 Dist. restrs. and SS energy: 1.755 (S_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: 190 Temperature: 1.250000 Total energy: -865.935474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.935474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.579544 (E_RNA) where: Base-Base interactions energy: -609.536 where: short stacking energy: -240.910 Base-Backbone interact. energy: 0.955 local terms energy: -257.998795 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -74.916 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -809.622466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.622466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.202882 (E_RNA) where: Base-Base interactions energy: -570.354 where: short stacking energy: -240.142 Base-Backbone interact. energy: 1.187 local terms energy: -242.036118 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -846.490149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.490149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.367784 (E_RNA) where: Base-Base interactions energy: -608.081 where: short stacking energy: -241.743 Base-Backbone interact. energy: -0.683 local terms energy: -238.603605 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -67.688 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: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1118.534811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.534811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.862698 (E_RNA) where: Base-Base interactions energy: -785.302 where: short stacking energy: -349.737 Base-Backbone interact. energy: -1.122 local terms energy: -332.438344 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -76.398 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -101.505 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1097.408253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.408253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.953716 (E_RNA) where: Base-Base interactions energy: -750.966 where: short stacking energy: -316.615 Base-Backbone interact. energy: -1.904 local terms energy: -345.084581 where: bonds (distance) C4'-P energy: -65.038 bonds (distance) P-C4' energy: -70.417 flat angles C4'-P-C4' energy: -68.076 flat angles P-C4'-P energy: -50.027 tors. eta vs tors. theta energy: -91.526 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1104.423698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.423698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.298513 (E_RNA) where: Base-Base interactions energy: -772.254 where: short stacking energy: -320.173 Base-Backbone interact. energy: 0.387 local terms energy: -333.431401 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -62.679 flat angles C4'-P-C4' energy: -70.418 flat angles P-C4'-P energy: -47.294 tors. eta vs tors. theta energy: -99.118 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: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1027.265569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.265569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.539813 (E_RNA) where: Base-Base interactions energy: -699.792 where: short stacking energy: -304.455 Base-Backbone interact. energy: -2.115 local terms energy: -325.632577 where: bonds (distance) C4'-P energy: -63.824 bonds (distance) P-C4' energy: -66.906 flat angles C4'-P-C4' energy: -68.744 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -85.595 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -982.250512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.250512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.772564 (E_RNA) where: Base-Base interactions energy: -687.323 where: short stacking energy: -285.557 Base-Backbone interact. energy: -0.114 local terms energy: -296.335531 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -61.500 flat angles C4'-P-C4' energy: -59.573 flat angles P-C4'-P energy: -47.739 tors. eta vs tors. theta energy: -78.132 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -980.284566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.284566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.821528 (E_RNA) where: Base-Base interactions energy: -696.714 where: short stacking energy: -300.617 Base-Backbone interact. energy: 2.581 local terms energy: -292.688516 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -84.162 Dist. restrs. and SS energy: 6.537 (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: 191 Temperature: 1.200000 Total energy: -908.625892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.625892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.536069 (E_RNA) where: Base-Base interactions energy: -633.012 where: short stacking energy: -272.378 Base-Backbone interact. energy: 0.306 local terms energy: -276.830718 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -64.069 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -70.588 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -904.041811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.041811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.306044 (E_RNA) where: Base-Base interactions energy: -603.655 where: short stacking energy: -261.993 Base-Backbone interact. energy: -0.955 local terms energy: -299.696348 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -79.519 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -779.911808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.911808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.122666 (E_RNA) where: Base-Base interactions energy: -565.901 where: short stacking energy: -242.308 Base-Backbone interact. energy: -1.295 local terms energy: -222.926976 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -53.460 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: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -825.445504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.445504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.911929 (E_RNA) where: Base-Base interactions energy: -589.665 where: short stacking energy: -230.621 Base-Backbone interact. energy: 0.074 local terms energy: -236.320534 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1120.483773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.483773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.636386 (E_RNA) where: Base-Base interactions energy: -779.688 where: short stacking energy: -334.946 Base-Backbone interact. energy: -4.126 local terms energy: -336.822273 where: bonds (distance) C4'-P energy: -58.829 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -73.384 flat angles P-C4'-P energy: -48.256 tors. eta vs tors. theta energy: -98.908 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: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1078.731565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.731565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.893291 (E_RNA) where: Base-Base interactions energy: -769.156 where: short stacking energy: -339.315 Base-Backbone interact. energy: -1.234 local terms energy: -310.502855 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -53.974 tors. eta vs tors. theta energy: -89.045 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1089.683396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.683396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.250278 (E_RNA) where: Base-Base interactions energy: -773.077 where: short stacking energy: -329.103 Base-Backbone interact. energy: 0.206 local terms energy: -317.379292 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -61.350 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -101.076 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: 192 Temperature: 1.050000 Total energy: -1031.034174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.034174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.934522 (E_RNA) where: Base-Base interactions energy: -712.523 where: short stacking energy: -304.917 Base-Backbone interact. energy: -2.455 local terms energy: -316.956509 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -88.882 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: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1018.982811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.982811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.276639 (E_RNA) where: Base-Base interactions energy: -723.766 where: short stacking energy: -300.231 Base-Backbone interact. energy: 0.791 local terms energy: -300.301566 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -79.595 Dist. restrs. and SS energy: 4.294 (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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -975.953406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.953406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.404422 (E_RNA) where: Base-Base interactions energy: -684.995 where: short stacking energy: -283.571 Base-Backbone interact. energy: -1.861 local terms energy: -289.548760 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -48.655 tors. eta vs tors. theta energy: -75.704 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: 192 Temperature: 1.200000 Total energy: -920.498617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.498617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.372713 (E_RNA) where: Base-Base interactions energy: -633.383 where: short stacking energy: -270.965 Base-Backbone interact. energy: -3.641 local terms energy: -284.349472 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -71.478 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -73.833 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: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -868.033931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.033931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.163311 (E_RNA) where: Base-Base interactions energy: -621.616 where: short stacking energy: -252.136 Base-Backbone interact. energy: -1.319 local terms energy: -246.228305 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -64.127 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -767.598921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.598921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.293075 (E_RNA) where: Base-Base interactions energy: -539.047 where: short stacking energy: -225.885 Base-Backbone interact. energy: 1.249 local terms energy: -238.495504 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -61.888 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -818.315645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.315645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.703681 (E_RNA) where: Base-Base interactions energy: -579.008 where: short stacking energy: -234.551 Base-Backbone interact. energy: 1.248 local terms energy: -241.944041 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -63.074 Dist. restrs. and SS energy: 1.388 (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: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1139.776524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.776524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.906920 (E_RNA) where: Base-Base interactions energy: -792.959 where: short stacking energy: -341.610 Base-Backbone interact. energy: 1.177 local terms energy: -348.125440 where: bonds (distance) C4'-P energy: -67.121 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -77.085 flat angles P-C4'-P energy: -53.573 tors. eta vs tors. theta energy: -94.765 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1109.314480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.314480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.870708 (E_RNA) where: Base-Base interactions energy: -779.743 where: short stacking energy: -332.593 Base-Backbone interact. energy: -0.871 local terms energy: -329.257012 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -61.992 flat angles C4'-P-C4' energy: -67.099 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -96.939 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: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1066.580349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.580349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.177691 (E_RNA) where: Base-Base interactions energy: -729.815 where: short stacking energy: -335.738 Base-Backbone interact. energy: -1.648 local terms energy: -336.714716 where: bonds (distance) C4'-P energy: -62.445 bonds (distance) P-C4' energy: -62.453 flat angles C4'-P-C4' energy: -74.736 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -93.179 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: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1028.639733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.639733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.733814 (E_RNA) where: Base-Base interactions energy: -719.436 where: short stacking energy: -309.958 Base-Backbone interact. energy: 2.211 local terms energy: -318.508807 where: bonds (distance) C4'-P energy: -61.998 bonds (distance) P-C4' energy: -62.880 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -89.737 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -983.731019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.731019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.012344 (E_RNA) where: Base-Base interactions energy: -681.552 where: short stacking energy: -306.337 Base-Backbone interact. energy: -3.403 local terms energy: -299.057338 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -58.447 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -89.319 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -939.659745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.659745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.945095 (E_RNA) where: Base-Base interactions energy: -658.417 where: short stacking energy: -270.969 Base-Backbone interact. energy: 3.400 local terms energy: -284.927374 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -75.745 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: 193 Temperature: 1.200000 Total energy: -888.939068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.939068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.202850 (E_RNA) where: Base-Base interactions energy: -634.358 where: short stacking energy: -275.850 Base-Backbone interact. energy: -1.672 local terms energy: -254.173670 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -70.470 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -900.273646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.273646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.819712 (E_RNA) where: Base-Base interactions energy: -631.814 where: short stacking energy: -263.715 Base-Backbone interact. energy: -1.172 local terms energy: -267.833868 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -60.508 flat angles C4'-P-C4' energy: -63.199 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -71.056 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -801.706398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.706398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.278427 (E_RNA) where: Base-Base interactions energy: -519.921 where: short stacking energy: -214.977 Base-Backbone interact. energy: -2.025 local terms energy: -281.332788 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -61.090 flat angles C4'-P-C4' energy: -64.848 flat angles P-C4'-P energy: -43.749 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -850.332156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.332156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.871665 (E_RNA) where: Base-Base interactions energy: -605.892 where: short stacking energy: -251.070 Base-Backbone interact. energy: -0.906 local terms energy: -244.074120 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -54.629 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: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1119.248605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.248605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.650645 (E_RNA) where: Base-Base interactions energy: -784.378 where: short stacking energy: -330.076 Base-Backbone interact. energy: 0.061 local terms energy: -335.333764 where: bonds (distance) C4'-P energy: -62.694 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -65.160 flat angles P-C4'-P energy: -54.734 tors. eta vs tors. theta energy: -90.813 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1107.864862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.864862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.288813 (E_RNA) where: Base-Base interactions energy: -788.897 where: short stacking energy: -332.802 Base-Backbone interact. energy: 1.933 local terms energy: -321.325008 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -72.096 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -94.400 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1056.249017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.249017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.239345 (E_RNA) where: Base-Base interactions energy: -740.682 where: short stacking energy: -316.304 Base-Backbone interact. energy: -1.636 local terms energy: -314.920959 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -66.732 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -89.117 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: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1035.434488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.434488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.140064 (E_RNA) where: Base-Base interactions energy: -721.762 where: short stacking energy: -330.476 Base-Backbone interact. energy: -1.295 local terms energy: -313.082534 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -66.808 flat angles P-C4'-P energy: -44.281 tors. eta vs tors. theta energy: -92.147 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1008.745776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.745776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.097890 (E_RNA) where: Base-Base interactions energy: -708.922 where: short stacking energy: -301.597 Base-Backbone interact. energy: -3.069 local terms energy: -298.106293 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -71.429 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -88.397 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: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -943.970080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.970080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.544293 (E_RNA) where: Base-Base interactions energy: -666.560 where: short stacking energy: -275.810 Base-Backbone interact. energy: -2.080 local terms energy: -275.905012 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -890.553539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.553539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.419916 (E_RNA) where: Base-Base interactions energy: -613.944 where: short stacking energy: -276.183 Base-Backbone interact. energy: -0.877 local terms energy: -276.598281 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -46.029 tors. eta vs tors. theta energy: -75.633 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: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -843.278137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.278137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.993983 (E_RNA) where: Base-Base interactions energy: -594.691 where: short stacking energy: -242.828 Base-Backbone interact. energy: -2.205 local terms energy: -248.097884 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -65.494 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -837.622431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.622431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.844104 (E_RNA) where: Base-Base interactions energy: -586.886 where: short stacking energy: -237.377 Base-Backbone interact. energy: 0.826 local terms energy: -253.784487 where: bonds (distance) C4'-P energy: -65.410 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -62.949 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: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -795.134224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.134224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.219384 (E_RNA) where: Base-Base interactions energy: -550.736 where: short stacking energy: -234.160 Base-Backbone interact. energy: 0.868 local terms energy: -247.351227 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -61.053 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1136.598175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.598175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.968175 (E_RNA) where: Base-Base interactions energy: -800.534 where: short stacking energy: -342.246 Base-Backbone interact. energy: -2.636 local terms energy: -333.798176 where: bonds (distance) C4'-P energy: -59.365 bonds (distance) P-C4' energy: -61.023 flat angles C4'-P-C4' energy: -73.579 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -92.836 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: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1112.149466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.149466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.610688 (E_RNA) where: Base-Base interactions energy: -776.621 where: short stacking energy: -329.923 Base-Backbone interact. energy: -1.713 local terms energy: -334.276638 where: bonds (distance) C4'-P energy: -58.291 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -65.443 flat angles P-C4'-P energy: -56.469 tors. eta vs tors. theta energy: -98.478 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1068.327776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.327776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.320147 (E_RNA) where: Base-Base interactions energy: -751.478 where: short stacking energy: -311.556 Base-Backbone interact. energy: 1.169 local terms energy: -319.010664 where: bonds (distance) C4'-P energy: -59.983 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -72.783 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -83.983 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1018.315390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.315390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.628272 (E_RNA) where: Base-Base interactions energy: -699.127 where: short stacking energy: -299.260 Base-Backbone interact. energy: -0.250 local terms energy: -320.251108 where: bonds (distance) C4'-P energy: -61.529 bonds (distance) P-C4' energy: -60.422 flat angles C4'-P-C4' energy: -71.244 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -88.330 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: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1024.397522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.397522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.919392 (E_RNA) where: Base-Base interactions energy: -710.614 where: short stacking energy: -313.651 Base-Backbone interact. energy: 1.141 local terms energy: -315.445621 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -65.095 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -48.736 tors. eta vs tors. theta energy: -87.646 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -889.632095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.632095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.122789 (E_RNA) where: Base-Base interactions energy: -595.772 where: short stacking energy: -258.085 Base-Backbone interact. energy: -0.377 local terms energy: -293.973558 where: bonds (distance) C4'-P energy: -57.258 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -44.386 tors. eta vs tors. theta energy: -78.312 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: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -921.544544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.544544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.087756 (E_RNA) where: Base-Base interactions energy: -651.150 where: short stacking energy: -276.353 Base-Backbone interact. energy: -1.097 local terms energy: -271.841191 where: bonds (distance) C4'-P energy: -60.285 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -71.963 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -855.508678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.508678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.026314 (E_RNA) where: Base-Base interactions energy: -592.175 where: short stacking energy: -230.515 Base-Backbone interact. energy: 3.874 local terms energy: -268.725595 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -60.276 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -827.775261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.775261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.984248 (E_RNA) where: Base-Base interactions energy: -564.619 where: short stacking energy: -234.502 Base-Backbone interact. energy: -0.481 local terms energy: -263.884774 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -62.599 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: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -812.829006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.829006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.441625 (E_RNA) where: Base-Base interactions energy: -561.862 where: short stacking energy: -243.146 Base-Backbone interact. energy: 0.161 local terms energy: -251.740296 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -62.541 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1135.613324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.613324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.862487 (E_RNA) where: Base-Base interactions energy: -785.174 where: short stacking energy: -332.295 Base-Backbone interact. energy: -1.751 local terms energy: -348.937210 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -73.625 flat angles P-C4'-P energy: -52.100 tors. eta vs tors. theta energy: -99.025 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1082.781689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.781689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.126130 (E_RNA) where: Base-Base interactions energy: -764.218 where: short stacking energy: -320.617 Base-Backbone interact. energy: 0.049 local terms energy: -318.957003 where: bonds (distance) C4'-P energy: -60.235 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -71.403 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -89.786 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: 196 Temperature: 1.000000 Total energy: -1071.852828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.852828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.246609 (E_RNA) where: Base-Base interactions energy: -743.426 where: short stacking energy: -335.009 Base-Backbone interact. energy: 0.418 local terms energy: -329.237740 where: bonds (distance) C4'-P energy: -60.346 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -68.251 flat angles P-C4'-P energy: -52.315 tors. eta vs tors. theta energy: -91.372 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: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1018.387206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.387206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.118182 (E_RNA) where: Base-Base interactions energy: -701.872 where: short stacking energy: -308.251 Base-Backbone interact. energy: -1.052 local terms energy: -316.194429 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -85.387 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1012.410738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.410738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.962937 (E_RNA) where: Base-Base interactions energy: -715.344 where: short stacking energy: -300.218 Base-Backbone interact. energy: -0.336 local terms energy: -298.282959 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -64.026 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -85.815 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -949.929500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.929500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.924627 (E_RNA) where: Base-Base interactions energy: -654.427 where: short stacking energy: -295.448 Base-Backbone interact. energy: -0.826 local terms energy: -295.672085 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -65.529 flat angles P-C4'-P energy: -48.093 tors. eta vs tors. theta energy: -75.707 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: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -918.263685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.263685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.529981 (E_RNA) where: Base-Base interactions energy: -643.645 where: short stacking energy: -262.323 Base-Backbone interact. energy: 1.574 local terms energy: -277.459410 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -75.860 Dist. restrs. and SS energy: 1.266 (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: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -844.628924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.628924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.452841 (E_RNA) where: Base-Base interactions energy: -585.956 where: short stacking energy: -260.455 Base-Backbone interact. energy: -0.777 local terms energy: -258.719627 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -63.532 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: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -821.687566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.687566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.417993 (E_RNA) where: Base-Base interactions energy: -590.172 where: short stacking energy: -249.444 Base-Backbone interact. energy: -0.640 local terms energy: -232.605504 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -765.629429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.629429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.301081 (E_RNA) where: Base-Base interactions energy: -536.240 where: short stacking energy: -217.614 Base-Backbone interact. energy: 2.444 local terms energy: -232.505268 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -60.873 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1127.037689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.037689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.482108 (E_RNA) where: Base-Base interactions energy: -768.373 where: short stacking energy: -335.465 Base-Backbone interact. energy: -5.540 local terms energy: -353.569796 where: bonds (distance) C4'-P energy: -61.502 bonds (distance) P-C4' energy: -60.583 flat angles C4'-P-C4' energy: -73.784 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -107.223 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1124.406337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.406337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.951033 (E_RNA) where: Base-Base interactions energy: -797.269 where: short stacking energy: -340.226 Base-Backbone interact. energy: 2.082 local terms energy: -329.763789 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -64.875 flat angles C4'-P-C4' energy: -68.095 flat angles P-C4'-P energy: -49.713 tors. eta vs tors. theta energy: -90.222 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1056.294589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.294589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.795653 (E_RNA) where: Base-Base interactions energy: -725.971 where: short stacking energy: -307.643 Base-Backbone interact. energy: 4.042 local terms energy: -334.867116 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -65.228 flat angles C4'-P-C4' energy: -70.658 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -86.408 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: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1059.510689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.510689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.389506 (E_RNA) where: Base-Base interactions energy: -750.820 where: short stacking energy: -313.359 Base-Backbone interact. energy: -1.145 local terms energy: -308.424522 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -88.855 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -996.866912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.866912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.201712 (E_RNA) where: Base-Base interactions energy: -714.283 where: short stacking energy: -302.715 Base-Backbone interact. energy: 2.567 local terms energy: -285.485569 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -80.228 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -970.155373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.155373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.764042 (E_RNA) where: Base-Base interactions energy: -670.929 where: short stacking energy: -294.822 Base-Backbone interact. energy: -1.243 local terms energy: -298.592280 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -57.348 flat angles C4'-P-C4' energy: -70.664 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -85.317 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: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -883.465954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.465954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.044346 (E_RNA) where: Base-Base interactions energy: -611.065 where: short stacking energy: -268.088 Base-Backbone interact. energy: -1.349 local terms energy: -271.629818 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -64.402 flat angles P-C4'-P energy: -48.628 tors. eta vs tors. theta energy: -70.259 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: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -856.653557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.653557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.108245 (E_RNA) where: Base-Base interactions energy: -602.310 where: short stacking energy: -260.996 Base-Backbone interact. energy: 3.778 local terms energy: -258.576897 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -876.284992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.284992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.932778 (E_RNA) where: Base-Base interactions energy: -619.678 where: short stacking energy: -268.491 Base-Backbone interact. energy: 0.049 local terms energy: -258.303435 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -67.136 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -780.121786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.121786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.356921 (E_RNA) where: Base-Base interactions energy: -532.003 where: short stacking energy: -232.985 Base-Backbone interact. energy: -0.799 local terms energy: -250.554571 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 3.235 (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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1128.398066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.398066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.016970 (E_RNA) where: Base-Base interactions energy: -772.449 where: short stacking energy: -335.065 Base-Backbone interact. energy: -4.357 local terms energy: -352.211730 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -76.236 flat angles P-C4'-P energy: -52.214 tors. eta vs tors. theta energy: -100.839 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: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1090.961841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.961841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.401770 (E_RNA) where: Base-Base interactions energy: -767.256 where: short stacking energy: -334.011 Base-Backbone interact. energy: -1.894 local terms energy: -322.251523 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -66.407 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -91.157 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: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1068.507121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.507121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.052202 (E_RNA) where: Base-Base interactions energy: -757.007 where: short stacking energy: -331.570 Base-Backbone interact. energy: -2.749 local terms energy: -309.296254 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -67.458 flat angles P-C4'-P energy: -48.913 tors. eta vs tors. theta energy: -87.837 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: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1060.931306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.931306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.370853 (E_RNA) where: Base-Base interactions energy: -745.937 where: short stacking energy: -325.657 Base-Backbone interact. energy: -1.561 local terms energy: -313.873055 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -69.239 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -93.010 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1019.437097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.437097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.931314 (E_RNA) where: Base-Base interactions energy: -706.831 where: short stacking energy: -307.259 Base-Backbone interact. energy: 0.049 local terms energy: -313.149275 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -61.702 flat angles C4'-P-C4' energy: -67.714 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -88.249 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: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -935.172091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.172091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.541988 (E_RNA) where: Base-Base interactions energy: -648.759 where: short stacking energy: -271.516 Base-Backbone interact. energy: -2.373 local terms energy: -284.409900 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -45.628 tors. eta vs tors. theta energy: -72.518 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -894.886645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.886645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.275195 (E_RNA) where: Base-Base interactions energy: -612.046 where: short stacking energy: -255.635 Base-Backbone interact. energy: -0.064 local terms energy: -283.165027 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -76.018 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: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -853.371379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.371379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.601170 (E_RNA) where: Base-Base interactions energy: -590.779 where: short stacking energy: -249.925 Base-Backbone interact. energy: 0.608 local terms energy: -264.430896 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -66.818 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: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -822.788657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.788657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.143781 (E_RNA) where: Base-Base interactions energy: -572.041 where: short stacking energy: -242.180 Base-Backbone interact. energy: 0.042 local terms energy: -252.145196 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -61.614 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: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -753.634050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.634050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.838010 (E_RNA) where: Base-Base interactions energy: -517.614 where: short stacking energy: -220.329 Base-Backbone interact. energy: 1.668 local terms energy: -240.892411 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -46.712 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1137.395745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.395745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.911900 (E_RNA) where: Base-Base interactions energy: -796.114 where: short stacking energy: -340.366 Base-Backbone interact. energy: -0.552 local terms energy: -341.245472 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -65.704 flat angles C4'-P-C4' energy: -71.571 flat angles P-C4'-P energy: -48.974 tors. eta vs tors. theta energy: -98.700 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: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1107.641224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.641224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.710375 (E_RNA) where: Base-Base interactions energy: -764.911 where: short stacking energy: -327.521 Base-Backbone interact. energy: -0.564 local terms energy: -342.235865 where: bonds (distance) C4'-P energy: -68.062 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -72.642 flat angles P-C4'-P energy: -51.067 tors. eta vs tors. theta energy: -93.921 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1084.891783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.891783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.258484 (E_RNA) where: Base-Base interactions energy: -779.314 where: short stacking energy: -325.050 Base-Backbone interact. energy: -0.112 local terms energy: -305.832031 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -87.825 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1039.776238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.776238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.138802 (E_RNA) where: Base-Base interactions energy: -735.621 where: short stacking energy: -303.865 Base-Backbone interact. energy: 0.471 local terms energy: -304.988111 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -64.730 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -85.149 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -982.715640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.715640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.493791 (E_RNA) where: Base-Base interactions energy: -679.060 where: short stacking energy: -298.406 Base-Backbone interact. energy: 5.488 local terms energy: -309.922285 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -68.542 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -86.258 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: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -942.356301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.356301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.938244 (E_RNA) where: Base-Base interactions energy: -653.805 where: short stacking energy: -271.821 Base-Backbone interact. energy: -1.561 local terms energy: -287.572976 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -73.058 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: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -853.669098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.669098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.888171 (E_RNA) where: Base-Base interactions energy: -599.878 where: short stacking energy: -246.387 Base-Backbone interact. energy: -1.667 local terms energy: -253.343279 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -61.937 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -56.708 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: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -838.930143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.930143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.982514 (E_RNA) where: Base-Base interactions energy: -590.052 where: short stacking energy: -242.702 Base-Backbone interact. energy: -1.301 local terms energy: -248.629594 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -818.661761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.661761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.309443 (E_RNA) where: Base-Base interactions energy: -580.740 where: short stacking energy: -234.518 Base-Backbone interact. energy: 0.515 local terms energy: -241.084487 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -62.280 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -787.734027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.734027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.577165 (E_RNA) where: Base-Base interactions energy: -560.026 where: short stacking energy: -223.266 Base-Backbone interact. energy: 1.708 local terms energy: -232.259044 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -52.240 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1136.833498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.833498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.295674 (E_RNA) where: Base-Base interactions energy: -795.808 where: short stacking energy: -338.403 Base-Backbone interact. energy: -0.627 local terms energy: -340.861444 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -64.460 flat angles C4'-P-C4' energy: -71.991 flat angles P-C4'-P energy: -54.094 tors. eta vs tors. theta energy: -93.906 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: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1101.402718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.402718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.232050 (E_RNA) where: Base-Base interactions energy: -766.510 where: short stacking energy: -338.461 Base-Backbone interact. energy: -3.394 local terms energy: -332.328784 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -71.500 flat angles P-C4'-P energy: -49.362 tors. eta vs tors. theta energy: -97.480 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1070.593039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.593039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.524008 (E_RNA) where: Base-Base interactions energy: -743.655 where: short stacking energy: -330.130 Base-Backbone interact. energy: -1.911 local terms energy: -325.958704 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -63.530 flat angles P-C4'-P energy: -51.889 tors. eta vs tors. theta energy: -96.682 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: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1028.517628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.517628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.789743 (E_RNA) where: Base-Base interactions energy: -729.285 where: short stacking energy: -309.047 Base-Backbone interact. energy: -0.886 local terms energy: -298.617953 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -65.118 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -86.607 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: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -986.903228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.903228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.482718 (E_RNA) where: Base-Base interactions energy: -685.919 where: short stacking energy: -289.831 Base-Backbone interact. energy: -0.949 local terms energy: -300.614838 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -51.343 tors. eta vs tors. theta energy: -81.648 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: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -985.614723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.614723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.361303 (E_RNA) where: Base-Base interactions energy: -678.827 where: short stacking energy: -295.844 Base-Backbone interact. energy: -1.028 local terms energy: -306.505731 where: bonds (distance) C4'-P energy: -59.372 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -50.003 tors. eta vs tors. theta energy: -82.663 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -869.119780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.119780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.365407 (E_RNA) where: Base-Base interactions energy: -615.702 where: short stacking energy: -268.546 Base-Backbone interact. energy: -1.168 local terms energy: -254.494860 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -66.985 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -862.360357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.360357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.879973 (E_RNA) where: Base-Base interactions energy: -597.207 where: short stacking energy: -251.563 Base-Backbone interact. energy: -0.401 local terms energy: -265.272238 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -787.245272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.245272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.688848 (E_RNA) where: Base-Base interactions energy: -544.186 where: short stacking energy: -227.174 Base-Backbone interact. energy: 4.129 local terms energy: -249.632248 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -766.930753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.930753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.722806 (E_RNA) where: Base-Base interactions energy: -527.934 where: short stacking energy: -221.489 Base-Backbone interact. energy: 5.230 local terms energy: -245.019342 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1140.124329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.124329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.114942 (E_RNA) where: Base-Base interactions energy: -790.874 where: short stacking energy: -340.059 Base-Backbone interact. energy: 0.454 local terms energy: -350.694472 where: bonds (distance) C4'-P energy: -70.859 bonds (distance) P-C4' energy: -68.919 flat angles C4'-P-C4' energy: -70.824 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: -94.448 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1132.672984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.672984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.877938 (E_RNA) where: Base-Base interactions energy: -788.443 where: short stacking energy: -331.769 Base-Backbone interact. energy: -0.054 local terms energy: -344.380357 where: bonds (distance) C4'-P energy: -61.208 bonds (distance) P-C4' energy: -68.027 flat angles C4'-P-C4' energy: -72.710 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -97.765 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1065.562766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.562766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.344859 (E_RNA) where: Base-Base interactions energy: -739.293 where: short stacking energy: -323.499 Base-Backbone interact. energy: -2.671 local terms energy: -325.381177 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -60.914 flat angles C4'-P-C4' energy: -66.499 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -91.253 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: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1009.640437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.640437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.094045 (E_RNA) where: Base-Base interactions energy: -698.799 where: short stacking energy: -295.660 Base-Backbone interact. energy: 2.383 local terms energy: -314.677923 where: bonds (distance) C4'-P energy: -65.735 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -67.399 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -87.112 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1029.071622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.071622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.743093 (E_RNA) where: Base-Base interactions energy: -717.487 where: short stacking energy: -304.352 Base-Backbone interact. energy: 0.297 local terms energy: -312.553631 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -70.683 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -85.005 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: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -949.603160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.603160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.267060 (E_RNA) where: Base-Base interactions energy: -665.502 where: short stacking energy: -297.324 Base-Backbone interact. energy: 0.066 local terms energy: -284.830758 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -59.560 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -76.344 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -884.375524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.375524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.019967 (E_RNA) where: Base-Base interactions energy: -605.767 where: short stacking energy: -252.676 Base-Backbone interact. energy: -1.846 local terms energy: -277.406857 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -60.030 flat angles P-C4'-P energy: -44.410 tors. eta vs tors. theta energy: -74.866 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -874.664013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.664013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.750271 (E_RNA) where: Base-Base interactions energy: -598.356 where: short stacking energy: -251.589 Base-Backbone interact. energy: 3.331 local terms energy: -280.725395 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -62.775 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -802.128020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.128020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.455309 (E_RNA) where: Base-Base interactions energy: -540.335 where: short stacking energy: -220.196 Base-Backbone interact. energy: -1.777 local terms energy: -261.343799 where: bonds (distance) C4'-P energy: -60.606 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -57.312 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: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -764.238280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.238280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.899109 (E_RNA) where: Base-Base interactions energy: -559.603 where: short stacking energy: -218.580 Base-Backbone interact. energy: -0.901 local terms energy: -204.395962 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1146.839030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.839030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.421023 (E_RNA) where: Base-Base interactions energy: -805.641 where: short stacking energy: -341.710 Base-Backbone interact. energy: -1.102 local terms energy: -340.678704 where: bonds (distance) C4'-P energy: -63.015 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -72.327 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -105.781 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: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1110.944093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.944093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.480041 (E_RNA) where: Base-Base interactions energy: -790.901 where: short stacking energy: -333.465 Base-Backbone interact. energy: 0.064 local terms energy: -320.642913 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -64.799 flat angles C4'-P-C4' energy: -67.625 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -90.769 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: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1069.300911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.300911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.276855 (E_RNA) where: Base-Base interactions energy: -734.597 where: short stacking energy: -337.696 Base-Backbone interact. energy: -1.025 local terms energy: -334.654092 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -69.290 flat angles P-C4'-P energy: -49.179 tors. eta vs tors. theta energy: -96.384 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: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1034.995262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.995262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.831341 (E_RNA) where: Base-Base interactions energy: -722.499 where: short stacking energy: -326.653 Base-Backbone interact. energy: 0.263 local terms energy: -313.595919 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -63.681 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -95.738 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -990.945409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.945409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.013109 (E_RNA) where: Base-Base interactions energy: -704.084 where: short stacking energy: -317.005 Base-Backbone interact. energy: -1.191 local terms energy: -286.737893 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -64.199 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -81.348 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -964.369173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.369173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.767491 (E_RNA) where: Base-Base interactions energy: -678.464 where: short stacking energy: -285.355 Base-Backbone interact. energy: -0.056 local terms energy: -286.248000 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -48.050 tors. eta vs tors. theta energy: -74.972 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: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -865.557879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.557879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.080572 (E_RNA) where: Base-Base interactions energy: -590.477 where: short stacking energy: -237.530 Base-Backbone interact. energy: -0.809 local terms energy: -276.794707 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -68.631 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -855.700333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.700333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.205669 (E_RNA) where: Base-Base interactions energy: -591.330 where: short stacking energy: -242.877 Base-Backbone interact. energy: -0.752 local terms energy: -264.123865 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -845.002480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.002480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.000807 (E_RNA) where: Base-Base interactions energy: -572.924 where: short stacking energy: -242.798 Base-Backbone interact. energy: 0.954 local terms energy: -274.031249 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -63.107 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -836.107468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.107468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.380223 (E_RNA) where: Base-Base interactions energy: -578.931 where: short stacking energy: -242.060 Base-Backbone interact. energy: -1.914 local terms energy: -255.534235 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -62.328 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1138.686215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.686215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.847567 (E_RNA) where: Base-Base interactions energy: -803.207 where: short stacking energy: -343.185 Base-Backbone interact. energy: 0.250 local terms energy: -335.891401 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -71.238 flat angles P-C4'-P energy: -50.693 tors. eta vs tors. theta energy: -98.858 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1113.393997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.393997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.762809 (E_RNA) where: Base-Base interactions energy: -769.191 where: short stacking energy: -343.050 Base-Backbone interact. energy: -1.006 local terms energy: -343.565080 where: bonds (distance) C4'-P energy: -60.807 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -76.149 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -97.078 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1074.264137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.264137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.017666 (E_RNA) where: Base-Base interactions energy: -745.933 where: short stacking energy: -327.261 Base-Backbone interact. energy: -1.573 local terms energy: -327.512332 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -66.549 flat angles C4'-P-C4' energy: -70.245 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -93.730 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: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1014.493321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.493321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.954139 (E_RNA) where: Base-Base interactions energy: -708.347 where: short stacking energy: -301.625 Base-Backbone interact. energy: -0.057 local terms energy: -306.550386 where: bonds (distance) C4'-P energy: -58.205 bonds (distance) P-C4' energy: -56.398 flat angles C4'-P-C4' energy: -63.779 flat angles P-C4'-P energy: -50.054 tors. eta vs tors. theta energy: -78.114 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -948.548427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.548427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.231638 (E_RNA) where: Base-Base interactions energy: -676.646 where: short stacking energy: -287.841 Base-Backbone interact. energy: -2.504 local terms energy: -271.082499 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -75.947 Dist. restrs. and SS energy: 1.683 (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: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -917.524179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.524179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.465518 (E_RNA) where: Base-Base interactions energy: -637.606 where: short stacking energy: -266.371 Base-Backbone interact. energy: -2.043 local terms energy: -278.816750 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -73.529 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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -922.363331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.363331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.739843 (E_RNA) where: Base-Base interactions energy: -661.195 where: short stacking energy: -267.820 Base-Backbone interact. energy: 1.170 local terms energy: -265.714929 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -69.179 Dist. restrs. and SS energy: 3.377 (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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -842.329485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.329485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.797981 (E_RNA) where: Base-Base interactions energy: -599.612 where: short stacking energy: -257.310 Base-Backbone interact. energy: -1.091 local terms energy: -242.094748 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -61.840 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -824.626063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.626063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.227638 (E_RNA) where: Base-Base interactions energy: -570.874 where: short stacking energy: -224.453 Base-Backbone interact. energy: -0.443 local terms energy: -253.910256 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -64.375 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -789.104695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.104695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.970661 (E_RNA) where: Base-Base interactions energy: -566.110 where: short stacking energy: -229.729 Base-Backbone interact. energy: -1.877 local terms energy: -221.983259 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -54.127 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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1127.582633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.582633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.742375 (E_RNA) where: Base-Base interactions energy: -794.328 where: short stacking energy: -338.909 Base-Backbone interact. energy: 0.107 local terms energy: -334.521418 where: bonds (distance) C4'-P energy: -63.622 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -50.747 tors. eta vs tors. theta energy: -100.487 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1124.999660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.999660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.166061 (E_RNA) where: Base-Base interactions energy: -793.684 where: short stacking energy: -352.482 Base-Backbone interact. energy: -1.049 local terms energy: -330.433449 where: bonds (distance) C4'-P energy: -60.008 bonds (distance) P-C4' energy: -60.489 flat angles C4'-P-C4' energy: -69.786 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -96.513 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1055.174775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.174775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.731972 (E_RNA) where: Base-Base interactions energy: -728.263 where: short stacking energy: -318.139 Base-Backbone interact. energy: -0.743 local terms energy: -326.725429 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -70.900 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -95.869 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1039.211255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.211255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.252394 (E_RNA) where: Base-Base interactions energy: -738.323 where: short stacking energy: -326.301 Base-Backbone interact. energy: -0.740 local terms energy: -301.188861 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -60.966 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -86.037 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: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -972.590976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.590976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.605482 (E_RNA) where: Base-Base interactions energy: -684.265 where: short stacking energy: -302.328 Base-Backbone interact. energy: -0.417 local terms energy: -288.923512 where: bonds (distance) C4'-P energy: -60.429 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -82.286 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -938.551540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.551540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.100094 (E_RNA) where: Base-Base interactions energy: -675.808 where: short stacking energy: -270.335 Base-Backbone interact. energy: 1.367 local terms energy: -264.658950 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -67.440 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: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -921.225613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.225613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.923893 (E_RNA) where: Base-Base interactions energy: -645.568 where: short stacking energy: -271.286 Base-Backbone interact. energy: -3.229 local terms energy: -275.126598 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -63.746 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -76.008 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: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -848.319230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.319230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.972565 (E_RNA) where: Base-Base interactions energy: -566.844 where: short stacking energy: -241.430 Base-Backbone interact. energy: -1.245 local terms energy: -280.883316 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -69.389 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -828.199985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.199985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.213580 (E_RNA) where: Base-Base interactions energy: -563.132 where: short stacking energy: -237.556 Base-Backbone interact. energy: -1.059 local terms energy: -266.022371 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -71.334 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -751.671468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.671468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.520916 (E_RNA) where: Base-Base interactions energy: -523.822 where: short stacking energy: -216.816 Base-Backbone interact. energy: -1.280 local terms energy: -229.419308 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -53.593 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: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1140.179849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.179849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.710040 (E_RNA) where: Base-Base interactions energy: -784.657 where: short stacking energy: -343.794 Base-Backbone interact. energy: -0.865 local terms energy: -355.188264 where: bonds (distance) C4'-P energy: -64.793 bonds (distance) P-C4' energy: -65.486 flat angles C4'-P-C4' energy: -72.221 flat angles P-C4'-P energy: -54.137 tors. eta vs tors. theta energy: -98.551 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: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1118.050886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.050886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.840141 (E_RNA) where: Base-Base interactions energy: -786.926 where: short stacking energy: -348.420 Base-Backbone interact. energy: -2.773 local terms energy: -329.141183 where: bonds (distance) C4'-P energy: -56.375 bonds (distance) P-C4' energy: -64.379 flat angles C4'-P-C4' energy: -67.164 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -92.628 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1040.585320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.585320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.238016 (E_RNA) where: Base-Base interactions energy: -743.731 where: short stacking energy: -337.577 Base-Backbone interact. energy: -0.683 local terms energy: -296.823412 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -44.949 tors. eta vs tors. theta energy: -87.158 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: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1044.031835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.031835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.796801 (E_RNA) where: Base-Base interactions energy: -729.833 where: short stacking energy: -314.155 Base-Backbone interact. energy: 0.819 local terms energy: -315.782386 where: bonds (distance) C4'-P energy: -61.776 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -52.423 tors. eta vs tors. theta energy: -84.801 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: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -994.656580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.656580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.154394 (E_RNA) where: Base-Base interactions energy: -700.024 where: short stacking energy: -293.052 Base-Backbone interact. energy: -1.430 local terms energy: -293.701014 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -83.799 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -931.687591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.687591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.353139 (E_RNA) where: Base-Base interactions energy: -669.605 where: short stacking energy: -283.430 Base-Backbone interact. energy: 6.824 local terms energy: -270.572161 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -78.368 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: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -947.427611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.427611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.733638 (E_RNA) where: Base-Base interactions energy: -684.003 where: short stacking energy: -283.583 Base-Backbone interact. energy: -1.002 local terms energy: -263.728343 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -57.721 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -63.827 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -850.301144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.301144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.631855 (E_RNA) where: Base-Base interactions energy: -587.804 where: short stacking energy: -266.740 Base-Backbone interact. energy: -0.897 local terms energy: -262.931313 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -68.700 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: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -814.412595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.412595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.161329 (E_RNA) where: Base-Base interactions energy: -565.999 where: short stacking energy: -240.837 Base-Backbone interact. energy: -1.366 local terms energy: -247.796189 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -63.028 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -767.791548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.791548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.045083 (E_RNA) where: Base-Base interactions energy: -548.839 where: short stacking energy: -221.769 Base-Backbone interact. energy: 2.717 local terms energy: -222.923081 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1148.782224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.782224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.110282 (E_RNA) where: Base-Base interactions energy: -810.930 where: short stacking energy: -356.461 Base-Backbone interact. energy: -1.400 local terms energy: -336.779658 where: bonds (distance) C4'-P energy: -62.330 bonds (distance) P-C4' energy: -57.309 flat angles C4'-P-C4' energy: -67.499 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -101.240 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1119.443040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.443040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.906745 (E_RNA) where: Base-Base interactions energy: -788.964 where: short stacking energy: -346.547 Base-Backbone interact. energy: -0.706 local terms energy: -330.237259 where: bonds (distance) C4'-P energy: -58.967 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -69.220 flat angles P-C4'-P energy: -51.296 tors. eta vs tors. theta energy: -91.049 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1089.514082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.514082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.675646 (E_RNA) where: Base-Base interactions energy: -760.673 where: short stacking energy: -334.561 Base-Backbone interact. energy: -0.585 local terms energy: -328.417702 where: bonds (distance) C4'-P energy: -62.985 bonds (distance) P-C4' energy: -56.434 flat angles C4'-P-C4' energy: -67.609 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -95.343 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: 206 Temperature: 1.050000 Total energy: -1016.523236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.523236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.977520 (E_RNA) where: Base-Base interactions energy: -713.199 where: short stacking energy: -325.211 Base-Backbone interact. energy: -0.575 local terms energy: -304.202803 where: bonds (distance) C4'-P energy: -62.592 bonds (distance) P-C4' energy: -57.553 flat angles C4'-P-C4' energy: -59.247 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -84.919 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -978.514861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.514861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.712277 (E_RNA) where: Base-Base interactions energy: -689.091 where: short stacking energy: -298.340 Base-Backbone interact. energy: -1.103 local terms energy: -288.518583 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -64.440 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -84.960 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -923.971274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.971274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.135385 (E_RNA) where: Base-Base interactions energy: -634.797 where: short stacking energy: -279.184 Base-Backbone interact. energy: -1.273 local terms energy: -289.065419 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -75.117 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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -929.673463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.673463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.115520 (E_RNA) where: Base-Base interactions energy: -659.191 where: short stacking energy: -275.795 Base-Backbone interact. energy: 1.464 local terms energy: -272.388578 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -66.834 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -846.457011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.457011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.985455 (E_RNA) where: Base-Base interactions energy: -579.223 where: short stacking energy: -251.960 Base-Backbone interact. energy: -0.713 local terms energy: -268.049747 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -59.961 flat angles C4'-P-C4' energy: -66.049 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -68.467 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -814.326999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.326999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.943600 (E_RNA) where: Base-Base interactions energy: -577.842 where: short stacking energy: -227.756 Base-Backbone interact. energy: 2.729 local terms energy: -239.831191 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -56.782 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -792.005728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.005728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.856088 (E_RNA) where: Base-Base interactions energy: -568.606 where: short stacking energy: -225.712 Base-Backbone interact. energy: 0.936 local terms energy: -225.186988 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1134.295680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.295680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.649277 (E_RNA) where: Base-Base interactions energy: -786.340 where: short stacking energy: -331.679 Base-Backbone interact. energy: -1.754 local terms energy: -346.555695 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -63.179 flat angles C4'-P-C4' energy: -74.957 flat angles P-C4'-P energy: -50.671 tors. eta vs tors. theta energy: -101.332 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1107.417342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.417342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.723511 (E_RNA) where: Base-Base interactions energy: -761.165 where: short stacking energy: -343.412 Base-Backbone interact. energy: -1.205 local terms energy: -345.353638 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -68.316 flat angles C4'-P-C4' energy: -71.218 flat angles P-C4'-P energy: -50.562 tors. eta vs tors. theta energy: -93.311 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1066.481499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.481499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.742395 (E_RNA) where: Base-Base interactions energy: -751.073 where: short stacking energy: -323.996 Base-Backbone interact. energy: -0.393 local terms energy: -315.277259 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -65.960 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -81.174 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: 207 Temperature: 1.050000 Total energy: -1018.488344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.488344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.699558 (E_RNA) where: Base-Base interactions energy: -707.848 where: short stacking energy: -305.948 Base-Backbone interact. energy: -0.298 local terms energy: -310.554092 where: bonds (distance) C4'-P energy: -60.095 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -72.601 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -81.096 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1018.819300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.819300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.944579 (E_RNA) where: Base-Base interactions energy: -715.501 where: short stacking energy: -328.150 Base-Backbone interact. energy: 0.614 local terms energy: -304.057775 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -93.550 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -900.162098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.162098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.885580 (E_RNA) where: Base-Base interactions energy: -631.452 where: short stacking energy: -269.988 Base-Backbone interact. energy: 0.320 local terms energy: -269.753709 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -64.057 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -72.739 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -934.970571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.970571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.486068 (E_RNA) where: Base-Base interactions energy: -652.927 where: short stacking energy: -267.723 Base-Backbone interact. energy: -0.697 local terms energy: -281.861706 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -72.422 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -839.759215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.759215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.404063 (E_RNA) where: Base-Base interactions energy: -574.937 where: short stacking energy: -244.659 Base-Backbone interact. energy: -1.029 local terms energy: -264.438747 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -61.640 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -65.775 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: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -818.219033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.219033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.178875 (E_RNA) where: Base-Base interactions energy: -580.428 where: short stacking energy: -240.342 Base-Backbone interact. energy: 2.263 local terms energy: -241.013673 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -777.015273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.015273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.966851 (E_RNA) where: Base-Base interactions energy: -521.897 where: short stacking energy: -222.608 Base-Backbone interact. energy: -0.111 local terms energy: -262.958764 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -64.943 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1127.897542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.897542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.341160 (E_RNA) where: Base-Base interactions energy: -791.351 where: short stacking energy: -343.412 Base-Backbone interact. energy: -1.524 local terms energy: -335.465806 where: bonds (distance) C4'-P energy: -64.413 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -69.330 flat angles P-C4'-P energy: -52.385 tors. eta vs tors. theta energy: -90.893 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1118.928459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.928459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.394864 (E_RNA) where: Base-Base interactions energy: -788.872 where: short stacking energy: -331.789 Base-Backbone interact. energy: -2.525 local terms energy: -327.997368 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -52.456 tors. eta vs tors. theta energy: -89.534 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: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1035.052517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.052517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.737913 (E_RNA) where: Base-Base interactions energy: -723.157 where: short stacking energy: -309.523 Base-Backbone interact. energy: -0.667 local terms energy: -311.914340 where: bonds (distance) C4'-P energy: -57.267 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -73.068 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -88.182 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1043.130380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.130380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.040767 (E_RNA) where: Base-Base interactions energy: -724.007 where: short stacking energy: -315.425 Base-Backbone interact. energy: 0.437 local terms energy: -320.471010 where: bonds (distance) C4'-P energy: -64.855 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -65.688 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -85.001 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: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1003.374523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.374523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.282416 (E_RNA) where: Base-Base interactions energy: -715.791 where: short stacking energy: -317.619 Base-Backbone interact. energy: 0.017 local terms energy: -288.508262 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -70.185 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -90.564 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -946.388596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.388596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.719253 (E_RNA) where: Base-Base interactions energy: -662.767 where: short stacking energy: -278.217 Base-Backbone interact. energy: 0.477 local terms energy: -286.429823 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -63.739 flat angles P-C4'-P energy: -48.117 tors. eta vs tors. theta energy: -82.651 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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -906.290254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.290254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.304457 (E_RNA) where: Base-Base interactions energy: -623.634 where: short stacking energy: -287.152 Base-Backbone interact. energy: 1.803 local terms energy: -285.473651 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -88.323 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -894.635364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.635364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.185961 (E_RNA) where: Base-Base interactions energy: -612.007 where: short stacking energy: -267.975 Base-Backbone interact. energy: -0.310 local terms energy: -282.868611 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -63.110 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -72.006 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -816.191920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.191920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.801536 (E_RNA) where: Base-Base interactions energy: -585.542 where: short stacking energy: -239.644 Base-Backbone interact. energy: -1.787 local terms energy: -232.471934 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -800.844745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.844745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.258283 (E_RNA) where: Base-Base interactions energy: -555.917 where: short stacking energy: -234.597 Base-Backbone interact. energy: -0.760 local terms energy: -245.581549 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1130.499884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.499884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.709205 (E_RNA) where: Base-Base interactions energy: -805.668 where: short stacking energy: -339.868 Base-Backbone interact. energy: -1.119 local terms energy: -323.922177 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -66.238 flat angles C4'-P-C4' energy: -72.049 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -88.737 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1081.764924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.764924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.568878 (E_RNA) where: Base-Base interactions energy: -759.029 where: short stacking energy: -311.978 Base-Backbone interact. energy: 0.680 local terms energy: -324.219402 where: bonds (distance) C4'-P energy: -64.922 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -90.614 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1044.159476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.159476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.598973 (E_RNA) where: Base-Base interactions energy: -716.629 where: short stacking energy: -308.651 Base-Backbone interact. energy: -2.506 local terms energy: -327.463757 where: bonds (distance) C4'-P energy: -60.283 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -87.242 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: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1039.739946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.739946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.302016 (E_RNA) where: Base-Base interactions energy: -746.722 where: short stacking energy: -309.222 Base-Backbone interact. energy: -1.194 local terms energy: -292.386806 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -87.769 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: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -963.100578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.100578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.689696 (E_RNA) where: Base-Base interactions energy: -677.421 where: short stacking energy: -296.600 Base-Backbone interact. energy: -1.022 local terms energy: -285.246594 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -76.896 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -960.713244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.713244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.773248 (E_RNA) where: Base-Base interactions energy: -667.837 where: short stacking energy: -280.608 Base-Backbone interact. energy: -1.941 local terms energy: -291.995282 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -70.044 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -76.470 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -901.378316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.378316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.467485 (E_RNA) where: Base-Base interactions energy: -625.300 where: short stacking energy: -257.035 Base-Backbone interact. energy: -1.138 local terms energy: -275.029590 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -68.472 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -834.079880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.079880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.683606 (E_RNA) where: Base-Base interactions energy: -568.021 where: short stacking energy: -236.549 Base-Backbone interact. energy: -1.345 local terms energy: -265.317763 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -66.806 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -821.574980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.574980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.371719 (E_RNA) where: Base-Base interactions energy: -563.122 where: short stacking energy: -224.767 Base-Backbone interact. energy: -1.343 local terms energy: -260.906756 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -64.557 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: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -800.780499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.780499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.678064 (E_RNA) where: Base-Base interactions energy: -545.127 where: short stacking energy: -231.446 Base-Backbone interact. energy: -0.307 local terms energy: -256.244414 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -63.600 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: 0.898 (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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1141.338952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.338952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.618163 (E_RNA) where: Base-Base interactions energy: -810.116 where: short stacking energy: -347.069 Base-Backbone interact. energy: -2.061 local terms energy: -329.440772 where: bonds (distance) C4'-P energy: -62.289 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -73.113 flat angles P-C4'-P energy: -51.437 tors. eta vs tors. theta energy: -90.048 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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1098.984517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.984517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.428599 (E_RNA) where: Base-Base interactions energy: -767.816 where: short stacking energy: -324.216 Base-Backbone interact. energy: 1.694 local terms energy: -333.306453 where: bonds (distance) C4'-P energy: -64.920 bonds (distance) P-C4' energy: -63.067 flat angles C4'-P-C4' energy: -62.639 flat angles P-C4'-P energy: -54.010 tors. eta vs tors. theta energy: -88.670 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1064.775377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.775377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.979904 (E_RNA) where: Base-Base interactions energy: -763.994 where: short stacking energy: -318.141 Base-Backbone interact. energy: -1.664 local terms energy: -299.321933 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -82.414 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: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1016.428726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.428726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.176015 (E_RNA) where: Base-Base interactions energy: -699.033 where: short stacking energy: -302.902 Base-Backbone interact. energy: -0.234 local terms energy: -317.909049 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -64.817 flat angles P-C4'-P energy: -50.858 tors. eta vs tors. theta energy: -90.034 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -976.838747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.838747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.191846 (E_RNA) where: Base-Base interactions energy: -685.122 where: short stacking energy: -284.596 Base-Backbone interact. energy: -0.476 local terms energy: -291.593307 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -45.110 tors. eta vs tors. theta energy: -81.202 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -957.266132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.266132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.060109 (E_RNA) where: Base-Base interactions energy: -681.125 where: short stacking energy: -304.027 Base-Backbone interact. energy: -0.630 local terms energy: -277.305611 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -90.743 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -919.956836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.956836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.212232 (E_RNA) where: Base-Base interactions energy: -632.514 where: short stacking energy: -269.071 Base-Backbone interact. energy: -0.707 local terms energy: -287.991114 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -82.246 Dist. restrs. and SS energy: 1.255 (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: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -852.254263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.254263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.734352 (E_RNA) where: Base-Base interactions energy: -614.498 where: short stacking energy: -255.645 Base-Backbone interact. energy: 3.433 local terms energy: -241.669933 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -61.008 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -785.179900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.179900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.676708 (E_RNA) where: Base-Base interactions energy: -557.698 where: short stacking energy: -230.211 Base-Backbone interact. energy: -0.852 local terms energy: -228.127054 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -823.729410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.729410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.477419 (E_RNA) where: Base-Base interactions energy: -575.344 where: short stacking energy: -241.734 Base-Backbone interact. energy: -2.099 local terms energy: -247.034582 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -61.584 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1125.237640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.237640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.917174 (E_RNA) where: Base-Base interactions energy: -790.861 where: short stacking energy: -329.947 Base-Backbone interact. energy: -1.703 local terms energy: -333.352840 where: bonds (distance) C4'-P energy: -67.084 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -68.639 flat angles P-C4'-P energy: -54.112 tors. eta vs tors. theta energy: -87.090 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: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1084.325466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.325466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.895330 (E_RNA) where: Base-Base interactions energy: -753.644 where: short stacking energy: -321.740 Base-Backbone interact. energy: 0.250 local terms energy: -331.500700 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -75.549 flat angles P-C4'-P energy: -46.529 tors. eta vs tors. theta energy: -96.155 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1059.830853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.830853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.642310 (E_RNA) where: Base-Base interactions energy: -730.167 where: short stacking energy: -303.902 Base-Backbone interact. energy: -1.013 local terms energy: -329.462018 where: bonds (distance) C4'-P energy: -65.759 bonds (distance) P-C4' energy: -70.002 flat angles C4'-P-C4' energy: -69.442 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -78.494 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: 211 Temperature: 1.050000 Total energy: -1043.457139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.457139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.819368 (E_RNA) where: Base-Base interactions energy: -751.156 where: short stacking energy: -313.889 Base-Backbone interact. energy: -1.835 local terms energy: -290.827675 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -95.379 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -967.298433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.298433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.766383 (E_RNA) where: Base-Base interactions energy: -676.770 where: short stacking energy: -297.300 Base-Backbone interact. energy: -1.604 local terms energy: -289.391926 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -66.689 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -71.220 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: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -959.685174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.685174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.894511 (E_RNA) where: Base-Base interactions energy: -647.573 where: short stacking energy: -285.292 Base-Backbone interact. energy: -2.726 local terms energy: -311.595285 where: bonds (distance) C4'-P energy: -60.721 bonds (distance) P-C4' energy: -64.729 flat angles C4'-P-C4' energy: -62.581 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -92.120 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -926.798952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.798952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.670886 (E_RNA) where: Base-Base interactions energy: -647.168 where: short stacking energy: -274.263 Base-Backbone interact. energy: -1.838 local terms energy: -278.664118 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -71.422 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -825.873620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.873620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.633064 (E_RNA) where: Base-Base interactions energy: -567.338 where: short stacking energy: -236.523 Base-Backbone interact. energy: -1.884 local terms energy: -257.410445 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -64.957 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -837.204024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.204024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.707298 (E_RNA) where: Base-Base interactions energy: -576.506 where: short stacking energy: -243.276 Base-Backbone interact. energy: 2.496 local terms energy: -263.697284 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -63.657 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -60.072 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -824.395225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.395225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.621926 (E_RNA) where: Base-Base interactions energy: -577.281 where: short stacking energy: -251.011 Base-Backbone interact. energy: 0.347 local terms energy: -249.688769 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -63.468 Dist. restrs. and SS energy: 2.227 (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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1130.038132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.038132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.211329 (E_RNA) where: Base-Base interactions energy: -794.098 where: short stacking energy: -334.922 Base-Backbone interact. energy: -2.362 local terms energy: -333.751338 where: bonds (distance) C4'-P energy: -67.249 bonds (distance) P-C4' energy: -65.500 flat angles C4'-P-C4' energy: -67.056 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -91.019 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1106.055420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.055420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.226270 (E_RNA) where: Base-Base interactions energy: -776.858 where: short stacking energy: -329.077 Base-Backbone interact. energy: -1.712 local terms energy: -327.656503 where: bonds (distance) C4'-P energy: -61.925 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -96.640 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1072.701298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.701298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.615023 (E_RNA) where: Base-Base interactions energy: -745.378 where: short stacking energy: -314.863 Base-Backbone interact. energy: -0.340 local terms energy: -327.896391 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -69.776 flat angles P-C4'-P energy: -50.994 tors. eta vs tors. theta energy: -93.179 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: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1063.870668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.870668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.422399 (E_RNA) where: Base-Base interactions energy: -749.793 where: short stacking energy: -327.682 Base-Backbone interact. energy: -1.780 local terms energy: -312.848971 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -68.515 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -90.267 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: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -979.396031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.396031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.020406 (E_RNA) where: Base-Base interactions energy: -680.037 where: short stacking energy: -295.708 Base-Backbone interact. energy: 1.733 local terms energy: -301.716718 where: bonds (distance) C4'-P energy: -59.276 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -88.842 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -976.174334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.174334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.420618 (E_RNA) where: Base-Base interactions energy: -675.862 where: short stacking energy: -296.469 Base-Backbone interact. energy: -1.329 local terms energy: -299.229191 where: bonds (distance) C4'-P energy: -62.229 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -90.495 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -930.272142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.272142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.729383 (E_RNA) where: Base-Base interactions energy: -658.689 where: short stacking energy: -265.904 Base-Backbone interact. energy: 0.211 local terms energy: -272.252260 where: bonds (distance) C4'-P energy: -52.948 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -74.511 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -823.138925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.138925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.186251 (E_RNA) where: Base-Base interactions energy: -575.322 where: short stacking energy: -234.346 Base-Backbone interact. energy: -1.610 local terms energy: -247.254364 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -62.356 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: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -829.272449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.272449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.195533 (E_RNA) where: Base-Base interactions energy: -579.698 where: short stacking energy: -234.737 Base-Backbone interact. energy: -1.340 local terms energy: -249.158147 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -63.600 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: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -794.081628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.081628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.061275 (E_RNA) where: Base-Base interactions energy: -545.237 where: short stacking energy: -223.558 Base-Backbone interact. energy: -1.659 local terms energy: -248.165962 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -54.987 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1142.459715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.459715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.126136 (E_RNA) where: Base-Base interactions energy: -796.350 where: short stacking energy: -336.156 Base-Backbone interact. energy: -1.871 local terms energy: -344.905053 where: bonds (distance) C4'-P energy: -64.887 bonds (distance) P-C4' energy: -70.257 flat angles C4'-P-C4' energy: -70.689 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -94.065 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: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1092.238859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.238859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.939082 (E_RNA) where: Base-Base interactions energy: -757.282 where: short stacking energy: -322.589 Base-Backbone interact. energy: -0.998 local terms energy: -335.659013 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -65.894 flat angles C4'-P-C4' energy: -67.992 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -101.157 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: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1089.411974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.411974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.163104 (E_RNA) where: Base-Base interactions energy: -774.889 where: short stacking energy: -333.313 Base-Backbone interact. energy: 0.331 local terms energy: -315.605562 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -65.637 flat angles P-C4'-P energy: -49.684 tors. eta vs tors. theta energy: -97.868 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: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1073.912911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.912911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.133698 (E_RNA) where: Base-Base interactions energy: -761.447 where: short stacking energy: -313.307 Base-Backbone interact. energy: -1.525 local terms energy: -311.161445 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -67.513 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -100.698 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -995.311117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.311117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.085809 (E_RNA) where: Base-Base interactions energy: -697.770 where: short stacking energy: -291.518 Base-Backbone interact. energy: -3.318 local terms energy: -294.997777 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -80.444 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -940.275187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.275187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.654583 (E_RNA) where: Base-Base interactions energy: -663.315 where: short stacking energy: -287.903 Base-Backbone interact. energy: -1.361 local terms energy: -276.979077 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -63.288 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -81.217 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: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -880.120030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.120030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.462614 (E_RNA) where: Base-Base interactions energy: -633.651 where: short stacking energy: -244.261 Base-Backbone interact. energy: 0.927 local terms energy: -248.738931 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -69.090 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -822.254384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.254384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.834749 (E_RNA) where: Base-Base interactions energy: -583.974 where: short stacking energy: -250.613 Base-Backbone interact. energy: -3.054 local terms energy: -237.807185 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -58.962 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -808.503628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.503628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.373057 (E_RNA) where: Base-Base interactions energy: -567.594 where: short stacking energy: -237.220 Base-Backbone interact. energy: 0.524 local terms energy: -243.303143 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -58.785 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -776.638080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.638080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.640165 (E_RNA) where: Base-Base interactions energy: -552.842 where: short stacking energy: -236.875 Base-Backbone interact. energy: -1.677 local terms energy: -224.120373 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 2.002 (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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1140.081198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.081198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.681537 (E_RNA) where: Base-Base interactions energy: -798.361 where: short stacking energy: -350.243 Base-Backbone interact. energy: -1.635 local terms energy: -340.685237 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -61.209 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -96.504 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1082.455167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.455167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.838946 (E_RNA) where: Base-Base interactions energy: -734.192 where: short stacking energy: -329.145 Base-Backbone interact. energy: -2.434 local terms energy: -346.213703 where: bonds (distance) C4'-P energy: -62.472 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -77.510 flat angles P-C4'-P energy: -51.004 tors. eta vs tors. theta energy: -90.921 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1066.279042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.279042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.370262 (E_RNA) where: Base-Base interactions energy: -750.454 where: short stacking energy: -313.843 Base-Backbone interact. energy: -1.652 local terms energy: -314.264824 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -87.536 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1071.230147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.230147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.430242 (E_RNA) where: Base-Base interactions energy: -762.130 where: short stacking energy: -322.677 Base-Backbone interact. energy: -1.080 local terms energy: -308.220297 where: bonds (distance) C4'-P energy: -63.210 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -47.572 tors. eta vs tors. theta energy: -89.550 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1011.884798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.884798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.736418 (E_RNA) where: Base-Base interactions energy: -701.487 where: short stacking energy: -294.626 Base-Backbone interact. energy: 1.755 local terms energy: -313.004543 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -69.834 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -95.074 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: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -971.342894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.342894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.492925 (E_RNA) where: Base-Base interactions energy: -676.713 where: short stacking energy: -298.547 Base-Backbone interact. energy: -0.749 local terms energy: -294.030252 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -79.601 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -915.576235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.576235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.532256 (E_RNA) where: Base-Base interactions energy: -626.722 where: short stacking energy: -273.715 Base-Backbone interact. energy: 0.006 local terms energy: -289.816681 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -55.903 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -73.510 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -832.402940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.402940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.632450 (E_RNA) where: Base-Base interactions energy: -592.089 where: short stacking energy: -266.886 Base-Backbone interact. energy: 3.028 local terms energy: -245.571036 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -63.636 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: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -796.504498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.504498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.878450 (E_RNA) where: Base-Base interactions energy: -548.057 where: short stacking energy: -226.735 Base-Backbone interact. energy: 3.032 local terms energy: -251.853701 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -49.152 tors. eta vs tors. theta energy: -52.922 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: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -768.672423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.672423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.301080 (E_RNA) where: Base-Base interactions energy: -550.882 where: short stacking energy: -228.470 Base-Backbone interact. energy: -0.913 local terms energy: -218.505749 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1130.657988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.657988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.882593 (E_RNA) where: Base-Base interactions energy: -804.382 where: short stacking energy: -304.814 Base-Backbone interact. energy: 1.478 local terms energy: -327.979288 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -66.472 flat angles P-C4'-P energy: -55.702 tors. eta vs tors. theta energy: -84.835 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1090.141436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.141436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.380541 (E_RNA) where: Base-Base interactions energy: -745.465 where: short stacking energy: -337.967 Base-Backbone interact. energy: -3.195 local terms energy: -341.720079 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -69.120 flat angles C4'-P-C4' energy: -73.363 flat angles P-C4'-P energy: -47.505 tors. eta vs tors. theta energy: -92.835 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1050.833605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.833605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.028764 (E_RNA) where: Base-Base interactions energy: -736.253 where: short stacking energy: -317.165 Base-Backbone interact. energy: 0.037 local terms energy: -314.812821 where: bonds (distance) C4'-P energy: -62.141 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -48.512 tors. eta vs tors. theta energy: -87.719 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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1040.745288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.745288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.893606 (E_RNA) where: Base-Base interactions energy: -726.124 where: short stacking energy: -296.073 Base-Backbone interact. energy: -1.560 local terms energy: -314.209338 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -66.942 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -90.317 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: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1012.600780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.600780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.407988 (E_RNA) where: Base-Base interactions energy: -712.465 where: short stacking energy: -307.944 Base-Backbone interact. energy: 1.798 local terms energy: -302.740507 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -65.533 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -91.159 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: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -950.474343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.474343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.913822 (E_RNA) where: Base-Base interactions energy: -671.207 where: short stacking energy: -288.996 Base-Backbone interact. energy: -1.509 local terms energy: -278.197792 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -83.992 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -866.381068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.381068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.598781 (E_RNA) where: Base-Base interactions energy: -627.796 where: short stacking energy: -254.455 Base-Backbone interact. energy: -0.478 local terms energy: -238.325491 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -841.372868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.372868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.085443 (E_RNA) where: Base-Base interactions energy: -588.533 where: short stacking energy: -253.894 Base-Backbone interact. energy: -0.578 local terms energy: -252.974730 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -64.056 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -800.437828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.437828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.386114 (E_RNA) where: Base-Base interactions energy: -551.009 where: short stacking energy: -227.102 Base-Backbone interact. energy: 3.202 local terms energy: -254.578652 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -65.438 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -57.264 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: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -810.425522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.425522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.275981 (E_RNA) where: Base-Base interactions energy: -564.420 where: short stacking energy: -240.630 Base-Backbone interact. energy: -1.835 local terms energy: -246.021341 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -57.693 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1133.140092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.140092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.911237 (E_RNA) where: Base-Base interactions energy: -810.394 where: short stacking energy: -355.097 Base-Backbone interact. energy: -0.257 local terms energy: -323.260119 where: bonds (distance) C4'-P energy: -60.823 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -69.676 flat angles P-C4'-P energy: -51.425 tors. eta vs tors. theta energy: -90.422 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: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1085.427030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.427030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.224146 (E_RNA) where: Base-Base interactions energy: -747.164 where: short stacking energy: -316.031 Base-Backbone interact. energy: -1.379 local terms energy: -337.681726 where: bonds (distance) C4'-P energy: -62.148 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -72.616 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -95.584 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1087.312989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.312989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.108546 (E_RNA) where: Base-Base interactions energy: -750.032 where: short stacking energy: -315.401 Base-Backbone interact. energy: -2.123 local terms energy: -335.952925 where: bonds (distance) C4'-P energy: -62.315 bonds (distance) P-C4' energy: -68.528 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -46.367 tors. eta vs tors. theta energy: -92.369 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: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1051.137723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.137723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.530488 (E_RNA) where: Base-Base interactions energy: -758.547 where: short stacking energy: -314.596 Base-Backbone interact. energy: -0.630 local terms energy: -292.353452 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -69.275 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -90.931 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1001.620736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.620736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.208221 (E_RNA) where: Base-Base interactions energy: -699.161 where: short stacking energy: -313.358 Base-Backbone interact. energy: -2.036 local terms energy: -301.011519 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -68.854 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -96.006 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -960.890603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.890603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.743413 (E_RNA) where: Base-Base interactions energy: -669.563 where: short stacking energy: -268.402 Base-Backbone interact. energy: -2.729 local terms energy: -289.451371 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -63.805 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -73.731 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -847.037780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.037780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.626073 (E_RNA) where: Base-Base interactions energy: -581.340 where: short stacking energy: -250.768 Base-Backbone interact. energy: 0.422 local terms energy: -266.708159 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -61.465 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: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -873.136232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.136232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.595061 (E_RNA) where: Base-Base interactions energy: -602.277 where: short stacking energy: -259.105 Base-Backbone interact. energy: -1.559 local terms energy: -271.759189 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -60.835 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -833.971818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.971818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.619323 (E_RNA) where: Base-Base interactions energy: -593.094 where: short stacking energy: -246.857 Base-Backbone interact. energy: -0.791 local terms energy: -240.734854 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -763.939982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.939982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.789021 (E_RNA) where: Base-Base interactions energy: -532.144 where: short stacking energy: -216.780 Base-Backbone interact. energy: -0.052 local terms energy: -234.592626 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -54.078 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1119.480448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.480448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.084012 (E_RNA) where: Base-Base interactions energy: -786.303 where: short stacking energy: -337.862 Base-Backbone interact. energy: -0.654 local terms energy: -333.126958 where: bonds (distance) C4'-P energy: -64.288 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -73.771 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -91.164 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: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1112.873090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.873090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.017778 (E_RNA) where: Base-Base interactions energy: -771.010 where: short stacking energy: -316.884 Base-Backbone interact. energy: -3.016 local terms energy: -338.991722 where: bonds (distance) C4'-P energy: -68.037 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -69.975 flat angles P-C4'-P energy: -48.474 tors. eta vs tors. theta energy: -95.407 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: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1089.772268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.772268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.461748 (E_RNA) where: Base-Base interactions energy: -752.383 where: short stacking energy: -337.192 Base-Backbone interact. energy: -1.453 local terms energy: -336.626318 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -75.535 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -101.326 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1029.823628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.823628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.317287 (E_RNA) where: Base-Base interactions energy: -708.216 where: short stacking energy: -319.520 Base-Backbone interact. energy: 1.397 local terms energy: -324.498189 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -66.664 flat angles P-C4'-P energy: -45.763 tors. eta vs tors. theta energy: -91.965 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1014.311246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.311246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.569776 (E_RNA) where: Base-Base interactions energy: -713.970 where: short stacking energy: -304.921 Base-Backbone interact. energy: -0.480 local terms energy: -300.119156 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -60.203 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -82.338 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: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -974.571734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.571734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.378518 (E_RNA) where: Base-Base interactions energy: -687.247 where: short stacking energy: -304.547 Base-Backbone interact. energy: -1.233 local terms energy: -286.898059 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -58.924 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -88.413 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: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -840.672228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.672228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.028799 (E_RNA) where: Base-Base interactions energy: -575.079 where: short stacking energy: -253.517 Base-Backbone interact. energy: 0.365 local terms energy: -267.315433 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -66.028 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: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -877.110354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.110354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.041140 (E_RNA) where: Base-Base interactions energy: -617.581 where: short stacking energy: -265.349 Base-Backbone interact. energy: -0.744 local terms energy: -259.716044 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -76.826 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -821.277244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.277244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.152013 (E_RNA) where: Base-Base interactions energy: -559.007 where: short stacking energy: -225.785 Base-Backbone interact. energy: 3.217 local terms energy: -266.362067 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -65.030 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: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -825.413682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.413682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.932748 (E_RNA) where: Base-Base interactions energy: -556.858 where: short stacking energy: -233.064 Base-Backbone interact. energy: -2.134 local terms energy: -266.940534 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -65.437 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -59.990 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: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1130.503997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.503997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.250476 (E_RNA) where: Base-Base interactions energy: -785.455 where: short stacking energy: -334.393 Base-Backbone interact. energy: -0.071 local terms energy: -345.724145 where: bonds (distance) C4'-P energy: -62.813 bonds (distance) P-C4' energy: -64.507 flat angles C4'-P-C4' energy: -72.091 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -107.757 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: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1107.672597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.672597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.535242 (E_RNA) where: Base-Base interactions energy: -780.100 where: short stacking energy: -325.644 Base-Backbone interact. energy: -2.140 local terms energy: -326.295066 where: bonds (distance) C4'-P energy: -64.663 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -67.143 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -95.131 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1090.479486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.479486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.397848 (E_RNA) where: Base-Base interactions energy: -768.510 where: short stacking energy: -354.557 Base-Backbone interact. energy: -4.204 local terms energy: -318.683846 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -75.836 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -102.331 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: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1063.580280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.580280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.283736 (E_RNA) where: Base-Base interactions energy: -746.625 where: short stacking energy: -316.512 Base-Backbone interact. energy: -3.980 local terms energy: -313.678497 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -68.049 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -88.851 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: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -969.808173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.808173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.917537 (E_RNA) where: Base-Base interactions energy: -691.025 where: short stacking energy: -279.547 Base-Backbone interact. energy: -2.372 local terms energy: -277.520215 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -74.125 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -70.729 Dist. restrs. and SS energy: 1.109 (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: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -967.156743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.156743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.512100 (E_RNA) where: Base-Base interactions energy: -678.865 where: short stacking energy: -292.335 Base-Backbone interact. energy: 0.385 local terms energy: -290.032451 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -70.146 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -80.854 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: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -917.806331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.806331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.702451 (E_RNA) where: Base-Base interactions energy: -634.514 where: short stacking energy: -275.384 Base-Backbone interact. energy: 2.710 local terms energy: -286.897716 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -68.810 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -74.179 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -845.958131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.958131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.403486 (E_RNA) where: Base-Base interactions energy: -593.645 where: short stacking energy: -260.652 Base-Backbone interact. energy: -0.679 local terms energy: -252.080110 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -790.633761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.633761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.755185 (E_RNA) where: Base-Base interactions energy: -538.248 where: short stacking energy: -219.156 Base-Backbone interact. energy: -1.314 local terms energy: -252.193378 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -55.442 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -794.856772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.856772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.277187 (E_RNA) where: Base-Base interactions energy: -527.698 where: short stacking energy: -227.298 Base-Backbone interact. energy: -0.976 local terms energy: -267.603050 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -63.833 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1126.580384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.580384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.064754 (E_RNA) where: Base-Base interactions energy: -784.210 where: short stacking energy: -328.670 Base-Backbone interact. energy: 0.818 local terms energy: -343.672670 where: bonds (distance) C4'-P energy: -66.094 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -72.636 flat angles P-C4'-P energy: -47.829 tors. eta vs tors. theta energy: -95.237 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1119.926769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.926769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.222682 (E_RNA) where: Base-Base interactions energy: -794.101 where: short stacking energy: -337.064 Base-Backbone interact. energy: 0.194 local terms energy: -326.315944 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -75.124 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -89.644 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1082.914360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.914360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.781803 (E_RNA) where: Base-Base interactions energy: -757.059 where: short stacking energy: -319.191 Base-Backbone interact. energy: -0.980 local terms energy: -325.742972 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -71.290 flat angles P-C4'-P energy: -48.539 tors. eta vs tors. theta energy: -93.712 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: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1036.007649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.007649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.954292 (E_RNA) where: Base-Base interactions energy: -727.890 where: short stacking energy: -308.776 Base-Backbone interact. energy: -2.539 local terms energy: -312.525319 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -91.219 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1001.108228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.108228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.159147 (E_RNA) where: Base-Base interactions energy: -716.954 where: short stacking energy: -288.034 Base-Backbone interact. energy: -2.299 local terms energy: -282.906598 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -64.066 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -81.357 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -959.778571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.778571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.550047 (E_RNA) where: Base-Base interactions energy: -674.120 where: short stacking energy: -275.746 Base-Backbone interact. energy: -0.930 local terms energy: -285.499700 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -60.964 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -79.327 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: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -928.471629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.471629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.136220 (E_RNA) where: Base-Base interactions energy: -636.518 where: short stacking energy: -259.494 Base-Backbone interact. energy: 0.961 local terms energy: -293.578521 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -63.156 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -72.930 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -819.482833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.482833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.182680 (E_RNA) where: Base-Base interactions energy: -574.768 where: short stacking energy: -259.778 Base-Backbone interact. energy: 3.283 local terms energy: -248.697939 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -62.866 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: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -818.915104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.915104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.323223 (E_RNA) where: Base-Base interactions energy: -594.513 where: short stacking energy: -251.204 Base-Backbone interact. energy: 1.327 local terms energy: -226.136891 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -59.922 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: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -807.084525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.084525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.649325 (E_RNA) where: Base-Base interactions energy: -561.711 where: short stacking energy: -236.354 Base-Backbone interact. energy: 2.106 local terms energy: -248.044437 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -59.565 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1116.161313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.161313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.757079 (E_RNA) where: Base-Base interactions energy: -790.247 where: short stacking energy: -330.822 Base-Backbone interact. energy: -1.271 local terms energy: -325.239113 where: bonds (distance) C4'-P energy: -58.344 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -74.871 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -86.657 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: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1119.093172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.093172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.604663 (E_RNA) where: Base-Base interactions energy: -793.975 where: short stacking energy: -346.883 Base-Backbone interact. energy: 0.682 local terms energy: -326.311273 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -69.032 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -100.245 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1079.277365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.277365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.770702 (E_RNA) where: Base-Base interactions energy: -758.498 where: short stacking energy: -326.988 Base-Backbone interact. energy: -0.663 local terms energy: -320.610372 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -69.389 flat angles P-C4'-P energy: -49.221 tors. eta vs tors. theta energy: -92.105 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1009.332426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.332426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.997744 (E_RNA) where: Base-Base interactions energy: -718.397 where: short stacking energy: -302.710 Base-Backbone interact. energy: -2.913 local terms energy: -291.687634 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -74.025 Dist. restrs. and SS energy: 3.665 (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: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1019.143576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.143576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.570583 (E_RNA) where: Base-Base interactions energy: -705.697 where: short stacking energy: -296.427 Base-Backbone interact. energy: -2.105 local terms energy: -311.768199 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -63.109 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -82.977 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: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -950.340989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.340989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.280521 (E_RNA) where: Base-Base interactions energy: -677.243 where: short stacking energy: -286.824 Base-Backbone interact. energy: 2.958 local terms energy: -276.995344 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -85.887 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: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -909.648283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.648283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.588575 (E_RNA) where: Base-Base interactions energy: -613.662 where: short stacking energy: -260.631 Base-Backbone interact. energy: 1.768 local terms energy: -298.694673 where: bonds (distance) C4'-P energy: -60.498 bonds (distance) P-C4' energy: -63.677 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -69.062 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -824.276143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.276143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.188046 (E_RNA) where: Base-Base interactions energy: -560.226 where: short stacking energy: -247.849 Base-Backbone interact. energy: -0.367 local terms energy: -264.594791 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -63.697 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -809.095103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.095103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.247329 (E_RNA) where: Base-Base interactions energy: -557.647 where: short stacking energy: -221.730 Base-Backbone interact. energy: -1.186 local terms energy: -252.414118 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -68.950 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -775.534872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.534872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.798097 (E_RNA) where: Base-Base interactions energy: -536.957 where: short stacking energy: -217.848 Base-Backbone interact. energy: -0.586 local terms energy: -239.254633 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -57.944 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1138.869910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.869910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.212854 (E_RNA) where: Base-Base interactions energy: -804.565 where: short stacking energy: -355.550 Base-Backbone interact. energy: -1.445 local terms energy: -333.202793 where: bonds (distance) C4'-P energy: -59.337 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -72.857 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -90.004 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1103.074364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.074364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.499241 (E_RNA) where: Base-Base interactions energy: -767.652 where: short stacking energy: -329.075 Base-Backbone interact. energy: 0.347 local terms energy: -336.194169 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -58.187 flat angles C4'-P-C4' energy: -69.969 flat angles P-C4'-P energy: -50.856 tors. eta vs tors. theta energy: -96.893 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1101.651225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.651225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.165855 (E_RNA) where: Base-Base interactions energy: -792.087 where: short stacking energy: -337.472 Base-Backbone interact. energy: 0.411 local terms energy: -310.490133 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -101.173 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: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1016.346776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.346776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.844509 (E_RNA) where: Base-Base interactions energy: -721.731 where: short stacking energy: -312.329 Base-Backbone interact. energy: 3.910 local terms energy: -299.023246 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -63.590 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -85.987 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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -985.150323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.150323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.893685 (E_RNA) where: Base-Base interactions energy: -695.086 where: short stacking energy: -293.354 Base-Backbone interact. energy: 1.008 local terms energy: -293.815695 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -60.364 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -82.432 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: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -906.899278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.899278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.214074 (E_RNA) where: Base-Base interactions energy: -637.866 where: short stacking energy: -287.412 Base-Backbone interact. energy: 0.766 local terms energy: -270.114436 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -72.807 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -918.889364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.889364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.543289 (E_RNA) where: Base-Base interactions energy: -644.644 where: short stacking energy: -268.124 Base-Backbone interact. energy: -2.019 local terms energy: -272.880484 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -72.785 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: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -836.757527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.757527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.320011 (E_RNA) where: Base-Base interactions energy: -583.331 where: short stacking energy: -249.681 Base-Backbone interact. energy: -2.179 local terms energy: -251.810085 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -59.840 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -65.991 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: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -787.074064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.074064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.314793 (E_RNA) where: Base-Base interactions energy: -540.550 where: short stacking energy: -225.346 Base-Backbone interact. energy: -1.135 local terms energy: -246.629864 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -62.514 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -774.862321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.862321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.060452 (E_RNA) where: Base-Base interactions energy: -539.449 where: short stacking energy: -231.292 Base-Backbone interact. energy: -0.159 local terms energy: -237.452744 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1137.443941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.443941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.937023 (E_RNA) where: Base-Base interactions energy: -805.384 where: short stacking energy: -344.242 Base-Backbone interact. energy: -2.761 local terms energy: -330.792017 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -71.503 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -95.613 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: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1101.591766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.591766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.580344 (E_RNA) where: Base-Base interactions energy: -763.782 where: short stacking energy: -332.926 Base-Backbone interact. energy: -1.520 local terms energy: -337.278055 where: bonds (distance) C4'-P energy: -59.975 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -72.284 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -92.548 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1080.909437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.909437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.713050 (E_RNA) where: Base-Base interactions energy: -758.011 where: short stacking energy: -321.893 Base-Backbone interact. energy: 1.748 local terms energy: -325.450195 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -53.603 tors. eta vs tors. theta energy: -96.468 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1015.957020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.957020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.093089 (E_RNA) where: Base-Base interactions energy: -709.787 where: short stacking energy: -300.452 Base-Backbone interact. energy: -0.560 local terms energy: -306.746020 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -63.915 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -87.645 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -966.099219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.099219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.002962 (E_RNA) where: Base-Base interactions energy: -672.770 where: short stacking energy: -272.659 Base-Backbone interact. energy: 0.199 local terms energy: -296.432375 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -67.375 flat angles P-C4'-P energy: -46.855 tors. eta vs tors. theta energy: -67.140 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: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -910.803676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.803676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.603911 (E_RNA) where: Base-Base interactions energy: -623.100 where: short stacking energy: -276.507 Base-Backbone interact. energy: 0.412 local terms energy: -289.916102 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -79.046 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -904.477881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.477881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.373640 (E_RNA) where: Base-Base interactions energy: -606.689 where: short stacking energy: -266.700 Base-Backbone interact. energy: -0.753 local terms energy: -297.931598 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -62.804 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -80.625 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: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -895.037593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.037593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.571045 (E_RNA) where: Base-Base interactions energy: -621.655 where: short stacking energy: -273.410 Base-Backbone interact. energy: -1.434 local terms energy: -272.481800 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -77.629 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: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -791.520478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.520478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.657103 (E_RNA) where: Base-Base interactions energy: -532.182 where: short stacking energy: -224.091 Base-Backbone interact. energy: 1.158 local terms energy: -261.633144 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -60.464 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -783.132280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.132280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.938000 (E_RNA) where: Base-Base interactions energy: -530.948 where: short stacking energy: -221.048 Base-Backbone interact. energy: -1.040 local terms energy: -252.950514 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -64.902 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: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1124.957716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.957716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.804982 (E_RNA) where: Base-Base interactions energy: -793.235 where: short stacking energy: -338.480 Base-Backbone interact. energy: -1.140 local terms energy: -331.429983 where: bonds (distance) C4'-P energy: -62.539 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -48.486 tors. eta vs tors. theta energy: -90.546 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: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1111.710421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.710421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.132325 (E_RNA) where: Base-Base interactions energy: -763.334 where: short stacking energy: -321.491 Base-Backbone interact. energy: -2.949 local terms energy: -345.849776 where: bonds (distance) C4'-P energy: -60.066 bonds (distance) P-C4' energy: -66.993 flat angles C4'-P-C4' energy: -74.375 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -101.081 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: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1078.408757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.408757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.195254 (E_RNA) where: Base-Base interactions energy: -746.006 where: short stacking energy: -338.210 Base-Backbone interact. energy: -1.538 local terms energy: -332.651595 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -65.145 flat angles P-C4'-P energy: -49.499 tors. eta vs tors. theta energy: -96.859 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1008.536576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.536576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.975496 (E_RNA) where: Base-Base interactions energy: -721.912 where: short stacking energy: -306.670 Base-Backbone interact. energy: 3.097 local terms energy: -291.160154 where: bonds (distance) C4'-P energy: -64.595 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -82.926 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: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -988.517527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.517527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.712140 (E_RNA) where: Base-Base interactions energy: -687.429 where: short stacking energy: -304.417 Base-Backbone interact. energy: -0.995 local terms energy: -300.287722 where: bonds (distance) C4'-P energy: -56.004 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -83.538 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: 223 Temperature: 1.150000 Total energy: -915.036261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.036261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.237601 (E_RNA) where: Base-Base interactions energy: -627.129 where: short stacking energy: -275.284 Base-Backbone interact. energy: -2.321 local terms energy: -286.787101 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -64.318 flat angles C4'-P-C4' energy: -61.692 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -77.428 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -907.152164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.152164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.053559 (E_RNA) where: Base-Base interactions energy: -632.859 where: short stacking energy: -292.404 Base-Backbone interact. energy: -1.417 local terms energy: -273.778209 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -81.382 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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -885.926425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.926425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.306847 (E_RNA) where: Base-Base interactions energy: -640.996 where: short stacking energy: -254.920 Base-Backbone interact. energy: -1.138 local terms energy: -244.172009 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -818.049520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.049520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.740933 (E_RNA) where: Base-Base interactions energy: -570.767 where: short stacking energy: -240.596 Base-Backbone interact. energy: 0.146 local terms energy: -248.120429 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -58.629 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: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -824.918204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.918204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.942605 (E_RNA) where: Base-Base interactions energy: -563.366 where: short stacking energy: -255.702 Base-Backbone interact. energy: -1.780 local terms energy: -260.797168 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -70.223 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: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1145.944498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.944498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.851651 (E_RNA) where: Base-Base interactions energy: -789.136 where: short stacking energy: -349.958 Base-Backbone interact. energy: -3.584 local terms energy: -354.131498 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -66.678 flat angles C4'-P-C4' energy: -71.134 flat angles P-C4'-P energy: -48.731 tors. eta vs tors. theta energy: -103.912 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: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1090.444359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.444359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.691832 (E_RNA) where: Base-Base interactions energy: -770.675 where: short stacking energy: -333.290 Base-Backbone interact. energy: -0.567 local terms energy: -320.450162 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -67.334 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -90.380 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1079.458300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.458300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.819422 (E_RNA) where: Base-Base interactions energy: -767.187 where: short stacking energy: -323.422 Base-Backbone interact. energy: -3.478 local terms energy: -309.154322 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -66.492 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -94.077 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -991.263440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.263440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.001176 (E_RNA) where: Base-Base interactions energy: -689.515 where: short stacking energy: -303.700 Base-Backbone interact. energy: -2.235 local terms energy: -300.251445 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -67.673 flat angles P-C4'-P energy: -52.185 tors. eta vs tors. theta energy: -81.091 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: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -919.911699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.911699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.661251 (E_RNA) where: Base-Base interactions energy: -634.272 where: short stacking energy: -280.487 Base-Backbone interact. energy: -1.994 local terms energy: -284.395789 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -81.666 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: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -954.247236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.247236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.905988 (E_RNA) where: Base-Base interactions energy: -663.799 where: short stacking energy: -281.840 Base-Backbone interact. energy: -1.401 local terms energy: -289.706356 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -63.079 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -81.684 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: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -923.493848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.493848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.462989 (E_RNA) where: Base-Base interactions energy: -644.762 where: short stacking energy: -262.121 Base-Backbone interact. energy: -0.061 local terms energy: -280.639934 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -75.259 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -851.241964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.241964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.014248 (E_RNA) where: Base-Base interactions energy: -587.814 where: short stacking energy: -256.211 Base-Backbone interact. energy: 1.770 local terms energy: -265.970859 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -67.130 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: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -828.892987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.892987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.817610 (E_RNA) where: Base-Base interactions energy: -557.975 where: short stacking energy: -253.132 Base-Backbone interact. energy: -1.833 local terms energy: -272.009290 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -64.776 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -66.172 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -826.743706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.743706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.627705 (E_RNA) where: Base-Base interactions energy: -586.417 where: short stacking energy: -248.589 Base-Backbone interact. energy: 0.450 local terms energy: -242.661076 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -62.799 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: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1123.131969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.131969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.225415 (E_RNA) where: Base-Base interactions energy: -803.796 where: short stacking energy: -342.355 Base-Backbone interact. energy: -1.302 local terms energy: -319.127119 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -100.648 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1120.411912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.411912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.849929 (E_RNA) where: Base-Base interactions energy: -799.136 where: short stacking energy: -340.915 Base-Backbone interact. energy: -0.475 local terms energy: -321.238713 where: bonds (distance) C4'-P energy: -59.645 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -92.780 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1056.516618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.516618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.881162 (E_RNA) where: Base-Base interactions energy: -743.093 where: short stacking energy: -311.360 Base-Backbone interact. energy: -1.577 local terms energy: -312.210568 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -66.970 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -90.689 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1015.868353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.868353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.372353 (E_RNA) where: Base-Base interactions energy: -716.543 where: short stacking energy: -296.806 Base-Backbone interact. energy: -1.110 local terms energy: -302.719693 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -65.564 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -82.415 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -931.869433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.869433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.959447 (E_RNA) where: Base-Base interactions energy: -642.151 where: short stacking energy: -289.015 Base-Backbone interact. energy: -2.070 local terms energy: -288.738242 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -45.538 tors. eta vs tors. theta energy: -79.768 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -953.769964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.769964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.790946 (E_RNA) where: Base-Base interactions energy: -674.667 where: short stacking energy: -297.658 Base-Backbone interact. energy: 4.260 local terms energy: -284.384133 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -81.437 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -928.939688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.939688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.161595 (E_RNA) where: Base-Base interactions energy: -638.292 where: short stacking energy: -274.460 Base-Backbone interact. energy: -1.766 local terms energy: -291.103761 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -79.213 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: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -832.996983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.996983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.558995 (E_RNA) where: Base-Base interactions energy: -561.063 where: short stacking energy: -256.678 Base-Backbone interact. energy: -0.768 local terms energy: -274.728082 where: bonds (distance) C4'-P energy: -60.156 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -72.305 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -852.084752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.084752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.013952 (E_RNA) where: Base-Base interactions energy: -597.630 where: short stacking energy: -252.582 Base-Backbone interact. energy: -1.147 local terms energy: -254.237239 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -64.537 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -64.939 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -816.185966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.185966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.042201 (E_RNA) where: Base-Base interactions energy: -567.700 where: short stacking energy: -243.329 Base-Backbone interact. energy: 5.062 local terms energy: -254.404269 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -59.395 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1131.892113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.892113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.486879 (E_RNA) where: Base-Base interactions energy: -786.679 where: short stacking energy: -336.165 Base-Backbone interact. energy: -3.136 local terms energy: -342.671507 where: bonds (distance) C4'-P energy: -62.020 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -72.733 flat angles P-C4'-P energy: -49.217 tors. eta vs tors. theta energy: -98.595 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: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1100.373846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.373846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.574961 (E_RNA) where: Base-Base interactions energy: -782.204 where: short stacking energy: -333.834 Base-Backbone interact. energy: 2.354 local terms energy: -320.724777 where: bonds (distance) C4'-P energy: -59.402 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -70.929 flat angles P-C4'-P energy: -51.544 tors. eta vs tors. theta energy: -89.970 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1056.315916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.315916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.618267 (E_RNA) where: Base-Base interactions energy: -736.115 where: short stacking energy: -302.857 Base-Backbone interact. energy: -1.466 local terms energy: -319.037257 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -59.436 flat angles C4'-P-C4' energy: -71.915 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -86.510 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: 226 Temperature: 1.050000 Total energy: -1021.561062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.561062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.274278 (E_RNA) where: Base-Base interactions energy: -717.951 where: short stacking energy: -303.767 Base-Backbone interact. energy: -2.067 local terms energy: -307.256594 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -86.287 Dist. restrs. and SS energy: 5.713 (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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -984.827270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.827270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.150304 (E_RNA) where: Base-Base interactions energy: -682.054 where: short stacking energy: -299.981 Base-Backbone interact. energy: 4.039 local terms energy: -307.135281 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -67.642 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -86.871 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -914.232466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.232466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.826756 (E_RNA) where: Base-Base interactions energy: -619.304 where: short stacking energy: -277.211 Base-Backbone interact. energy: 0.537 local terms energy: -297.060640 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -85.849 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -975.589092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.589092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.599826 (E_RNA) where: Base-Base interactions energy: -678.440 where: short stacking energy: -281.728 Base-Backbone interact. energy: 3.110 local terms energy: -301.270083 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -68.757 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -83.223 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -831.806248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.806248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.110630 (E_RNA) where: Base-Base interactions energy: -563.495 where: short stacking energy: -243.371 Base-Backbone interact. energy: 1.338 local terms energy: -270.952905 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -61.018 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -837.006370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.006370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.316742 (E_RNA) where: Base-Base interactions energy: -611.071 where: short stacking energy: -266.158 Base-Backbone interact. energy: -1.646 local terms energy: -232.599863 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -65.659 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -783.389134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.389134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.937562 (E_RNA) where: Base-Base interactions energy: -559.690 where: short stacking energy: -248.769 Base-Backbone interact. energy: -0.177 local terms energy: -225.070579 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1139.077552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.077552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.305116 (E_RNA) where: Base-Base interactions energy: -807.389 where: short stacking energy: -345.093 Base-Backbone interact. energy: -1.749 local terms energy: -330.167035 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -75.385 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -95.971 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1113.030200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.030200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.932576 (E_RNA) where: Base-Base interactions energy: -791.562 where: short stacking energy: -325.726 Base-Backbone interact. energy: -2.350 local terms energy: -320.020291 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -72.358 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -98.247 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: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1058.129664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.129664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.426118 (E_RNA) where: Base-Base interactions energy: -738.361 where: short stacking energy: -322.990 Base-Backbone interact. energy: -2.199 local terms energy: -317.866299 where: bonds (distance) C4'-P energy: -63.857 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -62.997 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -86.871 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1041.418214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.418214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.498907 (E_RNA) where: Base-Base interactions energy: -730.931 where: short stacking energy: -325.505 Base-Backbone interact. energy: -0.033 local terms energy: -316.533962 where: bonds (distance) C4'-P energy: -58.837 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -68.868 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -90.890 Dist. restrs. and SS energy: 6.081 (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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -990.767008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.767008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.056153 (E_RNA) where: Base-Base interactions energy: -681.949 where: short stacking energy: -299.837 Base-Backbone interact. energy: -0.223 local terms energy: -309.884325 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -62.901 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -91.483 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -975.387878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.387878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.447854 (E_RNA) where: Base-Base interactions energy: -686.709 where: short stacking energy: -280.438 Base-Backbone interact. energy: -0.281 local terms energy: -289.457776 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -52.773 tors. eta vs tors. theta energy: -76.013 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -855.838606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.838606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.051590 (E_RNA) where: Base-Base interactions energy: -580.452 where: short stacking energy: -236.796 Base-Backbone interact. energy: -0.262 local terms energy: -277.337413 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -64.546 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -64.175 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -865.111428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.111428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.269975 (E_RNA) where: Base-Base interactions energy: -621.810 where: short stacking energy: -268.742 Base-Backbone interact. energy: -0.939 local terms energy: -249.521106 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -73.026 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -808.264801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.264801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.882777 (E_RNA) where: Base-Base interactions energy: -552.947 where: short stacking energy: -233.371 Base-Backbone interact. energy: -2.123 local terms energy: -253.812613 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -777.471704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.471704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.994206 (E_RNA) where: Base-Base interactions energy: -551.383 where: short stacking energy: -219.940 Base-Backbone interact. energy: 2.850 local terms energy: -236.461679 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1136.385040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.385040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.925921 (E_RNA) where: Base-Base interactions energy: -792.934 where: short stacking energy: -338.247 Base-Backbone interact. energy: 0.818 local terms energy: -344.809954 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -62.841 flat angles C4'-P-C4' energy: -71.052 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -105.059 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: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1127.218687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.218687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.526140 (E_RNA) where: Base-Base interactions energy: -785.205 where: short stacking energy: -335.066 Base-Backbone interact. energy: -0.784 local terms energy: -341.537568 where: bonds (distance) C4'-P energy: -62.345 bonds (distance) P-C4' energy: -61.490 flat angles C4'-P-C4' energy: -77.100 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -88.874 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1059.087571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.087571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.481785 (E_RNA) where: Base-Base interactions energy: -745.855 where: short stacking energy: -326.842 Base-Backbone interact. energy: -1.170 local terms energy: -312.456350 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -64.840 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -87.389 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1042.557324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.557324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.738731 (E_RNA) where: Base-Base interactions energy: -726.829 where: short stacking energy: -313.426 Base-Backbone interact. energy: -0.590 local terms energy: -320.319586 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -51.651 tors. eta vs tors. theta energy: -94.124 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: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -990.592865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.592865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.829961 (E_RNA) where: Base-Base interactions energy: -685.854 where: short stacking energy: -286.171 Base-Backbone interact. energy: 0.719 local terms energy: -306.694473 where: bonds (distance) C4'-P energy: -53.772 bonds (distance) P-C4' energy: -61.624 flat angles C4'-P-C4' energy: -69.856 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -78.524 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -944.264408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.264408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.315227 (E_RNA) where: Base-Base interactions energy: -663.378 where: short stacking energy: -289.384 Base-Backbone interact. energy: -1.342 local terms energy: -280.594669 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -80.447 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -896.877437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.877437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.903076 (E_RNA) where: Base-Base interactions energy: -617.010 where: short stacking energy: -266.064 Base-Backbone interact. energy: 0.168 local terms energy: -281.060940 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -74.232 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -855.070322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.070322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.367263 (E_RNA) where: Base-Base interactions energy: -586.302 where: short stacking energy: -246.370 Base-Backbone interact. energy: -2.216 local terms energy: -268.849129 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -66.397 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: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -800.506109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.506109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.401995 (E_RNA) where: Base-Base interactions energy: -569.642 where: short stacking energy: -241.333 Base-Backbone interact. energy: -0.778 local terms energy: -230.981873 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -58.586 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -745.420759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.420759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.468487 (E_RNA) where: Base-Base interactions energy: -513.641 where: short stacking energy: -201.600 Base-Backbone interact. energy: 0.686 local terms energy: -233.513371 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1130.097161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.097161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.318209 (E_RNA) where: Base-Base interactions energy: -810.636 where: short stacking energy: -341.317 Base-Backbone interact. energy: 0.801 local terms energy: -320.483520 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -64.269 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -48.144 tors. eta vs tors. theta energy: -98.071 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: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1092.333779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.333779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.695390 (E_RNA) where: Base-Base interactions energy: -759.275 where: short stacking energy: -332.720 Base-Backbone interact. energy: -1.249 local terms energy: -332.171262 where: bonds (distance) C4'-P energy: -61.868 bonds (distance) P-C4' energy: -63.375 flat angles C4'-P-C4' energy: -67.739 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -95.278 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1101.453046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.453046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.628574 (E_RNA) where: Base-Base interactions energy: -768.807 where: short stacking energy: -328.419 Base-Backbone interact. energy: -3.276 local terms energy: -329.544866 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -69.566 flat angles P-C4'-P energy: -52.545 tors. eta vs tors. theta energy: -90.624 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1031.628739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.628739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.693329 (E_RNA) where: Base-Base interactions energy: -727.528 where: short stacking energy: -313.741 Base-Backbone interact. energy: 0.307 local terms energy: -310.472501 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -68.280 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -90.656 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -986.256166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.256166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.765167 (E_RNA) where: Base-Base interactions energy: -681.686 where: short stacking energy: -296.714 Base-Backbone interact. energy: 0.355 local terms energy: -305.434457 where: bonds (distance) C4'-P energy: -63.777 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -48.265 tors. eta vs tors. theta energy: -74.099 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: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -955.783514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.783514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.644348 (E_RNA) where: Base-Base interactions energy: -665.764 where: short stacking energy: -278.121 Base-Backbone interact. energy: -0.603 local terms energy: -290.276782 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -81.701 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -885.969290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.969290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.847111 (E_RNA) where: Base-Base interactions energy: -611.051 where: short stacking energy: -269.210 Base-Backbone interact. energy: -0.290 local terms energy: -275.506245 where: bonds (distance) C4'-P energy: -55.676 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -72.508 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -835.115976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.115976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.851039 (E_RNA) where: Base-Base interactions energy: -566.496 where: short stacking energy: -250.442 Base-Backbone interact. energy: -1.301 local terms energy: -268.054214 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -61.030 flat angles C4'-P-C4' energy: -62.273 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -61.827 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -790.227198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.227198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.750833 (E_RNA) where: Base-Base interactions energy: -544.900 where: short stacking energy: -230.891 Base-Backbone interact. energy: -0.544 local terms energy: -246.307315 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -59.733 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: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -796.819583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.819583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.432281 (E_RNA) where: Base-Base interactions energy: -550.590 where: short stacking energy: -229.575 Base-Backbone interact. energy: -1.263 local terms energy: -246.579303 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -63.167 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1133.134150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.134150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.287494 (E_RNA) where: Base-Base interactions energy: -797.642 where: short stacking energy: -334.642 Base-Backbone interact. energy: -1.045 local terms energy: -334.600403 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -70.223 flat angles P-C4'-P energy: -48.671 tors. eta vs tors. theta energy: -98.988 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1091.348651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.348651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.716983 (E_RNA) where: Base-Base interactions energy: -750.843 where: short stacking energy: -338.059 Base-Backbone interact. energy: -1.795 local terms energy: -339.078638 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -72.273 flat angles P-C4'-P energy: -52.777 tors. eta vs tors. theta energy: -96.304 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1081.181760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.181760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.645838 (E_RNA) where: Base-Base interactions energy: -759.859 where: short stacking energy: -324.684 Base-Backbone interact. energy: -1.854 local terms energy: -319.932980 where: bonds (distance) C4'-P energy: -62.908 bonds (distance) P-C4' energy: -61.193 flat angles C4'-P-C4' energy: -66.297 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -82.608 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: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1037.091622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.091622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.013337 (E_RNA) where: Base-Base interactions energy: -728.730 where: short stacking energy: -307.531 Base-Backbone interact. energy: 3.598 local terms energy: -316.881393 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -66.507 flat angles P-C4'-P energy: -50.232 tors. eta vs tors. theta energy: -86.417 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -966.711542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.711542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.478762 (E_RNA) where: Base-Base interactions energy: -677.853 where: short stacking energy: -309.388 Base-Backbone interact. energy: 4.898 local terms energy: -294.523670 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -49.382 tors. eta vs tors. theta energy: -79.896 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -969.744247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.744247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.311790 (E_RNA) where: Base-Base interactions energy: -682.911 where: short stacking energy: -289.979 Base-Backbone interact. energy: 0.162 local terms energy: -287.562834 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -62.599 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -78.552 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: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -889.030268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.030268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.748684 (E_RNA) where: Base-Base interactions energy: -611.622 where: short stacking energy: -254.970 Base-Backbone interact. energy: -1.605 local terms energy: -276.522111 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -64.392 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: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -831.328976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.328976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.144738 (E_RNA) where: Base-Base interactions energy: -602.900 where: short stacking energy: -274.378 Base-Backbone interact. energy: -1.647 local terms energy: -227.598249 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -77.133 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -835.844523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.844523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.979453 (E_RNA) where: Base-Base interactions energy: -574.378 where: short stacking energy: -227.641 Base-Backbone interact. energy: -0.225 local terms energy: -261.376129 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -64.308 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -769.634435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.634435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.125226 (E_RNA) where: Base-Base interactions energy: -539.796 where: short stacking energy: -224.441 Base-Backbone interact. energy: -0.734 local terms energy: -230.595247 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -47.770 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1137.169247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.169247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.051279 (E_RNA) where: Base-Base interactions energy: -789.703 where: short stacking energy: -352.408 Base-Backbone interact. energy: -0.482 local terms energy: -347.866320 where: bonds (distance) C4'-P energy: -58.925 bonds (distance) P-C4' energy: -60.581 flat angles C4'-P-C4' energy: -72.374 flat angles P-C4'-P energy: -54.039 tors. eta vs tors. theta energy: -101.947 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: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1105.097415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.097415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.517512 (E_RNA) where: Base-Base interactions energy: -790.390 where: short stacking energy: -332.253 Base-Backbone interact. energy: -1.833 local terms energy: -313.294239 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -61.708 flat angles C4'-P-C4' energy: -73.102 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -86.407 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1067.953198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.953198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.321158 (E_RNA) where: Base-Base interactions energy: -730.948 where: short stacking energy: -324.362 Base-Backbone interact. energy: -1.716 local terms energy: -335.657472 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -66.309 flat angles C4'-P-C4' energy: -69.302 flat angles P-C4'-P energy: -45.780 tors. eta vs tors. theta energy: -100.205 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1046.044674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.044674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.468896 (E_RNA) where: Base-Base interactions energy: -734.927 where: short stacking energy: -317.295 Base-Backbone interact. energy: -1.118 local terms energy: -314.423721 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -64.950 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -99.179 Dist. restrs. and SS energy: 4.424 (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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -982.096030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.096030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.324856 (E_RNA) where: Base-Base interactions energy: -680.135 where: short stacking energy: -286.641 Base-Backbone interact. energy: 1.660 local terms energy: -303.850041 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -70.127 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -86.275 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -956.272420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.272420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.253773 (E_RNA) where: Base-Base interactions energy: -664.816 where: short stacking energy: -284.014 Base-Backbone interact. energy: 0.271 local terms energy: -292.708254 where: bonds (distance) C4'-P energy: -64.655 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -855.392715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.392715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.843549 (E_RNA) where: Base-Base interactions energy: -586.211 where: short stacking energy: -253.807 Base-Backbone interact. energy: -2.042 local terms energy: -267.591034 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -65.297 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -54.105 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: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -821.393052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.393052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.901981 (E_RNA) where: Base-Base interactions energy: -557.859 where: short stacking energy: -239.375 Base-Backbone interact. energy: -1.948 local terms energy: -263.095777 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -67.331 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -791.425860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.425860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.527673 (E_RNA) where: Base-Base interactions energy: -542.568 where: short stacking energy: -232.173 Base-Backbone interact. energy: -1.202 local terms energy: -248.757112 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -62.632 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -782.998069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.998069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.227542 (E_RNA) where: Base-Base interactions energy: -527.823 where: short stacking energy: -223.915 Base-Backbone interact. energy: -0.312 local terms energy: -256.091728 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -56.407 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: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1137.147967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.147967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.510247 (E_RNA) where: Base-Base interactions energy: -790.889 where: short stacking energy: -342.437 Base-Backbone interact. energy: -2.940 local terms energy: -343.681244 where: bonds (distance) C4'-P energy: -66.753 bonds (distance) P-C4' energy: -62.190 flat angles C4'-P-C4' energy: -73.415 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -95.361 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1088.731084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.731084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.138720 (E_RNA) where: Base-Base interactions energy: -781.067 where: short stacking energy: -327.482 Base-Backbone interact. energy: -2.825 local terms energy: -305.246756 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -60.553 flat angles C4'-P-C4' energy: -68.167 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -84.101 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1069.798012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.798012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.172054 (E_RNA) where: Base-Base interactions energy: -745.813 where: short stacking energy: -325.029 Base-Backbone interact. energy: 0.478 local terms energy: -324.836665 where: bonds (distance) C4'-P energy: -62.867 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -67.976 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -91.249 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1021.965049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.965049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.634469 (E_RNA) where: Base-Base interactions energy: -723.823 where: short stacking energy: -316.021 Base-Backbone interact. energy: 0.051 local terms energy: -301.862549 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -93.433 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1000.211874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.211874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.823632 (E_RNA) where: Base-Base interactions energy: -693.732 where: short stacking energy: -291.655 Base-Backbone interact. energy: -1.607 local terms energy: -306.484900 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -60.410 flat angles C4'-P-C4' energy: -66.981 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -88.434 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -915.461851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.461851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.596399 (E_RNA) where: Base-Base interactions energy: -631.151 where: short stacking energy: -269.242 Base-Backbone interact. energy: -2.130 local terms energy: -283.314834 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -75.995 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -881.794937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.794937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.787933 (E_RNA) where: Base-Base interactions energy: -614.096 where: short stacking energy: -254.755 Base-Backbone interact. energy: -2.492 local terms energy: -266.199972 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -64.955 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: 0.993 (S_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: 232 Temperature: 1.250000 Total energy: -830.913576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.913576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.518919 (E_RNA) where: Base-Base interactions energy: -586.022 where: short stacking energy: -246.920 Base-Backbone interact. energy: -0.222 local terms energy: -245.275380 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -64.881 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -804.665128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.665128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.952217 (E_RNA) where: Base-Base interactions energy: -560.191 where: short stacking energy: -234.577 Base-Backbone interact. energy: -0.522 local terms energy: -245.238649 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -61.103 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -750.047212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.047212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.030736 (E_RNA) where: Base-Base interactions energy: -529.542 where: short stacking energy: -225.258 Base-Backbone interact. energy: -1.925 local terms energy: -219.563907 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1137.993371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.993371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.364692 (E_RNA) where: Base-Base interactions energy: -786.512 where: short stacking energy: -334.784 Base-Backbone interact. energy: 2.927 local terms energy: -354.779570 where: bonds (distance) C4'-P energy: -65.817 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -76.265 flat angles P-C4'-P energy: -54.178 tors. eta vs tors. theta energy: -104.410 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: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1110.606944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.606944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.240049 (E_RNA) where: Base-Base interactions energy: -774.690 where: short stacking energy: -328.490 Base-Backbone interact. energy: -0.865 local terms energy: -335.685066 where: bonds (distance) C4'-P energy: -60.653 bonds (distance) P-C4' energy: -66.699 flat angles C4'-P-C4' energy: -72.165 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -91.827 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: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1074.078341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.078341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.310895 (E_RNA) where: Base-Base interactions energy: -766.454 where: short stacking energy: -332.885 Base-Backbone interact. energy: -0.041 local terms energy: -307.815823 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -66.999 flat angles P-C4'-P energy: -48.722 tors. eta vs tors. theta energy: -88.180 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: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1027.462980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.462980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.053815 (E_RNA) where: Base-Base interactions energy: -727.119 where: short stacking energy: -320.379 Base-Backbone interact. energy: 0.834 local terms energy: -301.768809 where: bonds (distance) C4'-P energy: -59.430 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -64.561 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -81.587 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: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1029.060714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.060714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.361189 (E_RNA) where: Base-Base interactions energy: -717.218 where: short stacking energy: -311.462 Base-Backbone interact. energy: 0.232 local terms energy: -316.375493 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -67.827 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -92.432 Dist. restrs. and SS energy: 4.300 (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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -898.526299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.526299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.362488 (E_RNA) where: Base-Base interactions energy: -621.413 where: short stacking energy: -262.661 Base-Backbone interact. energy: 3.639 local terms energy: -281.588971 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -72.103 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -932.366513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.366513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.990190 (E_RNA) where: Base-Base interactions energy: -671.916 where: short stacking energy: -273.114 Base-Backbone interact. energy: 2.101 local terms energy: -263.175184 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -71.970 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: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -870.623263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.623263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.534227 (E_RNA) where: Base-Base interactions energy: -592.113 where: short stacking energy: -254.117 Base-Backbone interact. energy: -1.787 local terms energy: -277.634745 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -74.622 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -825.703511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.703511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.110043 (E_RNA) where: Base-Base interactions energy: -567.806 where: short stacking energy: -231.804 Base-Backbone interact. energy: 0.523 local terms energy: -259.826742 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -61.850 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -755.974312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.974312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.724199 (E_RNA) where: Base-Base interactions energy: -535.598 where: short stacking energy: -203.059 Base-Backbone interact. energy: -0.574 local terms energy: -223.552049 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1108.933383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.933383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.703360 (E_RNA) where: Base-Base interactions energy: -788.642 where: short stacking energy: -331.944 Base-Backbone interact. energy: -2.415 local terms energy: -318.645965 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -45.648 tors. eta vs tors. theta energy: -92.487 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: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1111.241115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.241115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.587084 (E_RNA) where: Base-Base interactions energy: -778.057 where: short stacking energy: -336.147 Base-Backbone interact. energy: -1.026 local terms energy: -332.504355 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -96.853 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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1053.821390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.821390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.176865 (E_RNA) where: Base-Base interactions energy: -723.094 where: short stacking energy: -305.480 Base-Backbone interact. energy: 1.096 local terms energy: -332.179111 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -72.239 flat angles C4'-P-C4' energy: -70.191 flat angles P-C4'-P energy: -48.482 tors. eta vs tors. theta energy: -81.275 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1033.166384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.166384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.892498 (E_RNA) where: Base-Base interactions energy: -720.151 where: short stacking energy: -321.086 Base-Backbone interact. energy: 0.043 local terms energy: -313.784339 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -64.852 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -93.928 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1005.321379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.321379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.583198 (E_RNA) where: Base-Base interactions energy: -696.191 where: short stacking energy: -291.369 Base-Backbone interact. energy: 0.919 local terms energy: -312.311041 where: bonds (distance) C4'-P energy: -60.682 bonds (distance) P-C4' energy: -61.756 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -86.710 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: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -893.960969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.960969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.290841 (E_RNA) where: Base-Base interactions energy: -612.267 where: short stacking energy: -262.473 Base-Backbone interact. energy: 2.247 local terms energy: -286.271189 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -67.364 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -78.716 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -965.767205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.767205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.376998 (E_RNA) where: Base-Base interactions energy: -665.457 where: short stacking energy: -279.354 Base-Backbone interact. energy: -1.039 local terms energy: -299.881105 where: bonds (distance) C4'-P energy: -61.560 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -80.275 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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -856.538593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.538593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.273080 (E_RNA) where: Base-Base interactions energy: -600.764 where: short stacking energy: -250.959 Base-Backbone interact. energy: -0.181 local terms energy: -256.328127 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -63.052 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -802.558474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.558474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.432075 (E_RNA) where: Base-Base interactions energy: -564.621 where: short stacking energy: -232.575 Base-Backbone interact. energy: -1.620 local terms energy: -238.190675 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -777.243553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.243553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.392931 (E_RNA) where: Base-Base interactions energy: -542.268 where: short stacking energy: -232.865 Base-Backbone interact. energy: -1.490 local terms energy: -237.635623 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 4.149 (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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1116.049397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.049397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.309215 (E_RNA) where: Base-Base interactions energy: -796.695 where: short stacking energy: -347.872 Base-Backbone interact. energy: -1.734 local terms energy: -317.879649 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -70.446 flat angles P-C4'-P energy: -56.923 tors. eta vs tors. theta energy: -88.048 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1103.856009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.856009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.489560 (E_RNA) where: Base-Base interactions energy: -759.912 where: short stacking energy: -335.187 Base-Backbone interact. energy: -2.590 local terms energy: -341.987099 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -68.012 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -95.575 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: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1052.534365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.534365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.843464 (E_RNA) where: Base-Base interactions energy: -740.824 where: short stacking energy: -337.543 Base-Backbone interact. energy: -2.222 local terms energy: -309.798265 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -70.404 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -90.015 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: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1002.078764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.078764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.737187 (E_RNA) where: Base-Base interactions energy: -702.708 where: short stacking energy: -306.774 Base-Backbone interact. energy: 0.209 local terms energy: -300.237784 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -61.865 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -49.789 tors. eta vs tors. theta energy: -89.394 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1011.496660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.496660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.847572 (E_RNA) where: Base-Base interactions energy: -721.894 where: short stacking energy: -302.157 Base-Backbone interact. energy: -2.485 local terms energy: -291.468967 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -62.718 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -85.523 Dist. restrs. and SS energy: 4.351 (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: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -951.933866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.933866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.026249 (E_RNA) where: Base-Base interactions energy: -660.873 where: short stacking energy: -285.702 Base-Backbone interact. energy: -0.799 local terms energy: -291.353771 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -70.189 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -71.885 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -881.241207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.241207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.585757 (E_RNA) where: Base-Base interactions energy: -621.443 where: short stacking energy: -262.315 Base-Backbone interact. energy: -1.614 local terms energy: -259.528851 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -76.090 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -793.691378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.691378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.078977 (E_RNA) where: Base-Base interactions energy: -548.770 where: short stacking energy: -231.130 Base-Backbone interact. energy: -0.814 local terms energy: -245.495085 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -60.458 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -796.853275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.853275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.899574 (E_RNA) where: Base-Base interactions energy: -560.221 where: short stacking energy: -228.114 Base-Backbone interact. energy: -0.880 local terms energy: -236.798197 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -777.335796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.335796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.534909 (E_RNA) where: Base-Base interactions energy: -526.565 where: short stacking energy: -220.144 Base-Backbone interact. energy: -2.587 local terms energy: -253.382742 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -59.889 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1129.513553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.513553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.621313 (E_RNA) where: Base-Base interactions energy: -785.641 where: short stacking energy: -346.196 Base-Backbone interact. energy: -0.370 local terms energy: -344.609804 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -68.486 flat angles C4'-P-C4' energy: -70.329 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -94.887 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1094.052734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.052734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.774191 (E_RNA) where: Base-Base interactions energy: -784.111 where: short stacking energy: -324.663 Base-Backbone interact. energy: -0.064 local terms energy: -310.598836 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -67.136 flat angles P-C4'-P energy: -47.814 tors. eta vs tors. theta energy: -87.851 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: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1049.189590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.189590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.454011 (E_RNA) where: Base-Base interactions energy: -723.985 where: short stacking energy: -318.355 Base-Backbone interact. energy: -2.099 local terms energy: -323.370065 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -61.619 flat angles C4'-P-C4' energy: -66.074 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -95.569 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1049.013979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.013979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.358778 (E_RNA) where: Base-Base interactions energy: -735.174 where: short stacking energy: -335.738 Base-Backbone interact. energy: -0.113 local terms energy: -314.071238 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -75.917 flat angles P-C4'-P energy: -48.214 tors. eta vs tors. theta energy: -83.937 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: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1008.653343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.653343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.878741 (E_RNA) where: Base-Base interactions energy: -725.081 where: short stacking energy: -305.831 Base-Backbone interact. energy: -1.087 local terms energy: -287.710970 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -62.087 flat angles C4'-P-C4' energy: -59.530 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -83.078 Dist. restrs. and SS energy: 5.225 (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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -959.496635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.496635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.012174 (E_RNA) where: Base-Base interactions energy: -663.377 where: short stacking energy: -287.241 Base-Backbone interact. energy: -2.435 local terms energy: -294.200865 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -74.727 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -86.343 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: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -889.517046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.517046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.322127 (E_RNA) where: Base-Base interactions energy: -616.522 where: short stacking energy: -270.081 Base-Backbone interact. energy: -1.392 local terms energy: -272.408974 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -78.258 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -796.483722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.483722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.135833 (E_RNA) where: Base-Base interactions energy: -555.934 where: short stacking energy: -228.292 Base-Backbone interact. energy: -1.724 local terms energy: -240.477807 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -57.500 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -59.082 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -787.860604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.860604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.858339 (E_RNA) where: Base-Base interactions energy: -545.866 where: short stacking energy: -234.066 Base-Backbone interact. energy: 0.057 local terms energy: -244.048959 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -64.984 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -796.406405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.406405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.205894 (E_RNA) where: Base-Base interactions energy: -549.492 where: short stacking energy: -219.787 Base-Backbone interact. energy: -0.721 local terms energy: -248.992590 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -60.004 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1118.863227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.863227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.520800 (E_RNA) where: Base-Base interactions energy: -794.605 where: short stacking energy: -336.065 Base-Backbone interact. energy: -2.072 local terms energy: -322.843256 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -93.199 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1096.770194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.770194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.217934 (E_RNA) where: Base-Base interactions energy: -778.298 where: short stacking energy: -318.130 Base-Backbone interact. energy: -1.345 local terms energy: -317.575492 where: bonds (distance) C4'-P energy: -58.924 bonds (distance) P-C4' energy: -63.171 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -52.753 tors. eta vs tors. theta energy: -84.428 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: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1066.395232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.395232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.715743 (E_RNA) where: Base-Base interactions energy: -734.696 where: short stacking energy: -338.973 Base-Backbone interact. energy: -1.296 local terms energy: -330.723353 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -97.896 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: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1038.585061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.585061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.741275 (E_RNA) where: Base-Base interactions energy: -727.391 where: short stacking energy: -325.390 Base-Backbone interact. energy: -0.816 local terms energy: -310.534846 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -69.864 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -92.544 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1003.050659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.050659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.100731 (E_RNA) where: Base-Base interactions energy: -703.250 where: short stacking energy: -303.329 Base-Backbone interact. energy: 0.280 local terms energy: -305.130292 where: bonds (distance) C4'-P energy: -57.083 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -63.596 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -87.401 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -939.343960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.343960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.804788 (E_RNA) where: Base-Base interactions energy: -644.669 where: short stacking energy: -287.024 Base-Backbone interact. energy: 2.434 local terms energy: -297.570170 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -63.418 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -75.507 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -896.487519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.487519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.977224 (E_RNA) where: Base-Base interactions energy: -619.661 where: short stacking energy: -259.867 Base-Backbone interact. energy: -0.601 local terms energy: -276.715282 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -62.321 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: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -814.842854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.842854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.970818 (E_RNA) where: Base-Base interactions energy: -573.963 where: short stacking energy: -246.458 Base-Backbone interact. energy: 0.710 local terms energy: -242.717178 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -808.114640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.114640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.084795 (E_RNA) where: Base-Base interactions energy: -571.602 where: short stacking energy: -250.258 Base-Backbone interact. energy: -1.620 local terms energy: -237.862614 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -67.459 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -752.291235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.291235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.992592 (E_RNA) where: Base-Base interactions energy: -527.679 where: short stacking energy: -222.245 Base-Backbone interact. energy: -0.251 local terms energy: -230.062891 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -60.442 Dist. restrs. and SS energy: 5.701 (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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1105.820046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.820046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.828705 (E_RNA) where: Base-Base interactions energy: -774.477 where: short stacking energy: -323.199 Base-Backbone interact. energy: -3.359 local terms energy: -328.991835 where: bonds (distance) C4'-P energy: -59.186 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -70.913 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -92.307 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: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1101.594585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.594585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.689380 (E_RNA) where: Base-Base interactions energy: -773.622 where: short stacking energy: -327.941 Base-Backbone interact. energy: -1.233 local terms energy: -326.833977 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -61.798 flat angles C4'-P-C4' energy: -67.895 flat angles P-C4'-P energy: -52.169 tors. eta vs tors. theta energy: -89.495 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1043.722503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.722503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.316134 (E_RNA) where: Base-Base interactions energy: -728.651 where: short stacking energy: -319.874 Base-Backbone interact. energy: -0.411 local terms energy: -315.254081 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -61.551 flat angles C4'-P-C4' energy: -68.199 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -89.492 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: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1023.407542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.407542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.002122 (E_RNA) where: Base-Base interactions energy: -717.770 where: short stacking energy: -322.146 Base-Backbone interact. energy: 0.618 local terms energy: -306.849782 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -69.676 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -89.549 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -988.973073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.973073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.970406 (E_RNA) where: Base-Base interactions energy: -689.334 where: short stacking energy: -291.404 Base-Backbone interact. energy: -1.147 local terms energy: -300.489334 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -67.765 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -84.200 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -919.493924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.493924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.098577 (E_RNA) where: Base-Base interactions energy: -621.877 where: short stacking energy: -269.171 Base-Backbone interact. energy: -0.558 local terms energy: -298.663749 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -66.321 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -76.765 Dist. restrs. and SS energy: 1.605 (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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -939.060167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.060167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.671566 (E_RNA) where: Base-Base interactions energy: -663.606 where: short stacking energy: -274.160 Base-Backbone interact. energy: 3.345 local terms energy: -279.411152 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -61.560 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -69.351 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -825.473607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.473607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.420249 (E_RNA) where: Base-Base interactions energy: -579.367 where: short stacking energy: -238.609 Base-Backbone interact. energy: -0.702 local terms energy: -247.350736 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -65.030 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: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -792.495115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.495115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.177219 (E_RNA) where: Base-Base interactions energy: -551.265 where: short stacking energy: -233.119 Base-Backbone interact. energy: -3.199 local terms energy: -241.712869 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -53.669 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -805.769726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.769726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.049708 (E_RNA) where: Base-Base interactions energy: -574.289 where: short stacking energy: -233.325 Base-Backbone interact. energy: -0.076 local terms energy: -231.685080 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1112.439175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.439175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.698264 (E_RNA) where: Base-Base interactions energy: -771.367 where: short stacking energy: -331.545 Base-Backbone interact. energy: -3.038 local terms energy: -338.292943 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -65.341 flat angles C4'-P-C4' energy: -70.658 flat angles P-C4'-P energy: -49.212 tors. eta vs tors. theta energy: -97.724 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1100.225028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.225028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.990954 (E_RNA) where: Base-Base interactions energy: -760.958 where: short stacking energy: -318.555 Base-Backbone interact. energy: -0.449 local terms energy: -339.584451 where: bonds (distance) C4'-P energy: -66.174 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -73.013 flat angles P-C4'-P energy: -50.287 tors. eta vs tors. theta energy: -88.081 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: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1049.311187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.311187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.810914 (E_RNA) where: Base-Base interactions energy: -738.719 where: short stacking energy: -324.955 Base-Backbone interact. energy: -1.197 local terms energy: -309.895471 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -59.385 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -93.602 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1008.915918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.915918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.137857 (E_RNA) where: Base-Base interactions energy: -707.478 where: short stacking energy: -298.262 Base-Backbone interact. energy: -0.038 local terms energy: -302.622259 where: bonds (distance) C4'-P energy: -59.777 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -71.244 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -80.596 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1008.021405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.021405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.189843 (E_RNA) where: Base-Base interactions energy: -717.159 where: short stacking energy: -301.864 Base-Backbone interact. energy: -1.974 local terms energy: -289.056942 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -62.229 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -81.163 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -966.323317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.323317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.450604 (E_RNA) where: Base-Base interactions energy: -693.960 where: short stacking energy: -308.984 Base-Backbone interact. energy: 1.812 local terms energy: -275.302296 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -87.844 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: 239 Temperature: 1.200000 Total energy: -876.764561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.764561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.858480 (E_RNA) where: Base-Base interactions energy: -595.887 where: short stacking energy: -253.046 Base-Backbone interact. energy: -0.757 local terms energy: -281.214407 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -64.932 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -84.960 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: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -835.961025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.961025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.977550 (E_RNA) where: Base-Base interactions energy: -587.561 where: short stacking energy: -260.414 Base-Backbone interact. energy: -0.981 local terms energy: -250.435372 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -787.383392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.383392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.231695 (E_RNA) where: Base-Base interactions energy: -537.029 where: short stacking energy: -221.647 Base-Backbone interact. energy: -2.875 local terms energy: -249.326817 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -63.105 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -819.444431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.444431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.592860 (E_RNA) where: Base-Base interactions energy: -549.416 where: short stacking energy: -232.149 Base-Backbone interact. energy: -1.449 local terms energy: -275.727925 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -59.953 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1138.590377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.590377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.021377 (E_RNA) where: Base-Base interactions energy: -800.025 where: short stacking energy: -357.203 Base-Backbone interact. energy: 0.133 local terms energy: -339.129788 where: bonds (distance) C4'-P energy: -53.271 bonds (distance) P-C4' energy: -67.789 flat angles C4'-P-C4' energy: -74.550 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -94.422 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1103.373436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.373436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.489424 (E_RNA) where: Base-Base interactions energy: -770.807 where: short stacking energy: -323.250 Base-Backbone interact. energy: -0.124 local terms energy: -333.558534 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -75.117 flat angles P-C4'-P energy: -48.483 tors. eta vs tors. theta energy: -90.585 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1060.402231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.402231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.567901 (E_RNA) where: Base-Base interactions energy: -734.774 where: short stacking energy: -306.126 Base-Backbone interact. energy: -1.921 local terms energy: -324.873167 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -66.179 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -98.954 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1009.396165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.396165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.823580 (E_RNA) where: Base-Base interactions energy: -715.530 where: short stacking energy: -305.984 Base-Backbone interact. energy: -0.241 local terms energy: -295.052610 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -68.588 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -84.717 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1046.034090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.034090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.544591 (E_RNA) where: Base-Base interactions energy: -741.370 where: short stacking energy: -312.308 Base-Backbone interact. energy: -1.238 local terms energy: -303.936287 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -72.040 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -85.995 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -888.210422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.210422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.793745 (E_RNA) where: Base-Base interactions energy: -625.649 where: short stacking energy: -260.083 Base-Backbone interact. energy: -0.060 local terms energy: -265.085071 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -846.131579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.131579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.355816 (E_RNA) where: Base-Base interactions energy: -592.121 where: short stacking energy: -237.906 Base-Backbone interact. energy: -1.086 local terms energy: -254.149277 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -848.704147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.704147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.862449 (E_RNA) where: Base-Base interactions energy: -591.051 where: short stacking energy: -248.413 Base-Backbone interact. energy: -0.721 local terms energy: -258.090536 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -801.753205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.753205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.667463 (E_RNA) where: Base-Base interactions energy: -561.399 where: short stacking energy: -230.614 Base-Backbone interact. energy: -1.274 local terms energy: -239.994935 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -61.458 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -57.827 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: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -743.703465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.703465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.325023 (E_RNA) where: Base-Base interactions energy: -514.685 where: short stacking energy: -219.503 Base-Backbone interact. energy: -2.263 local terms energy: -230.376725 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 3.622 (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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1136.214532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.214532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.121564 (E_RNA) where: Base-Base interactions energy: -792.639 where: short stacking energy: -342.465 Base-Backbone interact. energy: 2.500 local terms energy: -346.982267 where: bonds (distance) C4'-P energy: -62.611 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -95.176 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1104.518091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.518091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.581537 (E_RNA) where: Base-Base interactions energy: -796.618 where: short stacking energy: -345.941 Base-Backbone interact. energy: 0.229 local terms energy: -309.192652 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -96.729 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1059.226294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.226294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.703737 (E_RNA) where: Base-Base interactions energy: -746.059 where: short stacking energy: -329.375 Base-Backbone interact. energy: -1.658 local terms energy: -311.986688 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -62.024 flat angles C4'-P-C4' energy: -62.989 flat angles P-C4'-P energy: -45.318 tors. eta vs tors. theta energy: -89.646 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: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1038.603656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.603656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.943035 (E_RNA) where: Base-Base interactions energy: -735.621 where: short stacking energy: -325.242 Base-Backbone interact. energy: -2.898 local terms energy: -300.424062 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -82.188 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: 241 Temperature: 1.100000 Total energy: -1006.784508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.784508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.310654 (E_RNA) where: Base-Base interactions energy: -702.559 where: short stacking energy: -306.914 Base-Backbone interact. energy: 1.528 local terms energy: -307.280103 where: bonds (distance) C4'-P energy: -61.385 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -68.025 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -85.706 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -963.837436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.837436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.295976 (E_RNA) where: Base-Base interactions energy: -684.189 where: short stacking energy: -277.919 Base-Backbone interact. energy: 0.649 local terms energy: -280.756311 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -75.612 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: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -858.481766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.481766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.729316 (E_RNA) where: Base-Base interactions energy: -595.943 where: short stacking energy: -258.702 Base-Backbone interact. energy: -0.234 local terms energy: -262.552370 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -847.552327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.552327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.415773 (E_RNA) where: Base-Base interactions energy: -601.923 where: short stacking energy: -247.055 Base-Backbone interact. energy: 1.672 local terms energy: -248.164741 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -64.486 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -851.224194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.224194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.130688 (E_RNA) where: Base-Base interactions energy: -578.479 where: short stacking energy: -247.784 Base-Backbone interact. energy: -0.946 local terms energy: -272.705962 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -72.388 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: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -776.529138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.529138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.696131 (E_RNA) where: Base-Base interactions energy: -555.409 where: short stacking energy: -226.310 Base-Backbone interact. energy: 0.097 local terms energy: -223.384017 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -55.253 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1133.809380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.809380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.025637 (E_RNA) where: Base-Base interactions energy: -794.782 where: short stacking energy: -337.631 Base-Backbone interact. energy: -0.658 local terms energy: -338.585597 where: bonds (distance) C4'-P energy: -59.050 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -75.668 flat angles P-C4'-P energy: -51.027 tors. eta vs tors. theta energy: -101.013 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1126.432428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.432428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.601075 (E_RNA) where: Base-Base interactions energy: -790.808 where: short stacking energy: -333.531 Base-Backbone interact. energy: -2.298 local terms energy: -333.495704 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -72.063 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -93.708 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1058.869221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.869221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.336091 (E_RNA) where: Base-Base interactions energy: -729.640 where: short stacking energy: -319.874 Base-Backbone interact. energy: -1.778 local terms energy: -327.918114 where: bonds (distance) C4'-P energy: -59.816 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -72.729 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -87.466 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1029.350756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.350756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.708832 (E_RNA) where: Base-Base interactions energy: -716.095 where: short stacking energy: -291.569 Base-Backbone interact. energy: 0.144 local terms energy: -313.758316 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -62.881 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -51.480 tors. eta vs tors. theta energy: -84.871 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -974.222972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.222972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.913690 (E_RNA) where: Base-Base interactions energy: -684.630 where: short stacking energy: -299.123 Base-Backbone interact. energy: -2.137 local terms energy: -289.147415 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -69.847 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -972.369407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.369407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.984527 (E_RNA) where: Base-Base interactions energy: -676.692 where: short stacking energy: -289.035 Base-Backbone interact. energy: -1.170 local terms energy: -301.122417 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -64.690 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -48.440 tors. eta vs tors. theta energy: -78.627 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -946.919908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.919908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.699378 (E_RNA) where: Base-Base interactions energy: -663.535 where: short stacking energy: -296.854 Base-Backbone interact. energy: 0.755 local terms energy: -285.919743 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -75.056 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -818.034509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.034509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.845771 (E_RNA) where: Base-Base interactions energy: -548.986 where: short stacking energy: -237.544 Base-Backbone interact. energy: 1.286 local terms energy: -271.145955 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -61.712 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: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -826.080968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.080968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.517588 (E_RNA) where: Base-Base interactions energy: -573.714 where: short stacking energy: -248.310 Base-Backbone interact. energy: -1.916 local terms energy: -250.887836 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -65.354 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -53.358 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -786.836279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.836279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.081212 (E_RNA) where: Base-Base interactions energy: -551.051 where: short stacking energy: -229.051 Base-Backbone interact. energy: 1.321 local terms energy: -238.351754 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -61.820 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1124.018103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.018103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.203703 (E_RNA) where: Base-Base interactions energy: -788.766 where: short stacking energy: -333.002 Base-Backbone interact. energy: 1.129 local terms energy: -336.566810 where: bonds (distance) C4'-P energy: -60.892 bonds (distance) P-C4' energy: -64.602 flat angles C4'-P-C4' energy: -67.596 flat angles P-C4'-P energy: -45.254 tors. eta vs tors. theta energy: -98.223 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1116.916481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.916481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.043155 (E_RNA) where: Base-Base interactions energy: -798.760 where: short stacking energy: -328.710 Base-Backbone interact. energy: -0.967 local terms energy: -317.316168 where: bonds (distance) C4'-P energy: -56.743 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -71.490 flat angles P-C4'-P energy: -45.894 tors. eta vs tors. theta energy: -90.370 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1041.428840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.428840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.271902 (E_RNA) where: Base-Base interactions energy: -727.591 where: short stacking energy: -320.404 Base-Backbone interact. energy: -0.762 local terms energy: -313.918335 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -50.417 tors. eta vs tors. theta energy: -88.910 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: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1009.144798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.144798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.078186 (E_RNA) where: Base-Base interactions energy: -701.067 where: short stacking energy: -302.654 Base-Backbone interact. energy: -2.964 local terms energy: -308.047595 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -58.518 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -51.424 tors. eta vs tors. theta energy: -83.994 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1015.491632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.491632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.462815 (E_RNA) where: Base-Base interactions energy: -720.979 where: short stacking energy: -302.038 Base-Backbone interact. energy: -1.214 local terms energy: -294.269642 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -66.980 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -89.251 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -981.634290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.634290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.526708 (E_RNA) where: Base-Base interactions energy: -704.247 where: short stacking energy: -295.801 Base-Backbone interact. energy: -2.476 local terms energy: -280.804698 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -82.006 Dist. restrs. and SS energy: 5.892 (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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -947.920633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.920633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.133373 (E_RNA) where: Base-Base interactions energy: -649.197 where: short stacking energy: -270.614 Base-Backbone interact. energy: -0.788 local terms energy: -299.148863 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -59.911 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -47.449 tors. eta vs tors. theta energy: -79.097 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -848.872542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.872542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.919533 (E_RNA) where: Base-Base interactions energy: -592.161 where: short stacking energy: -255.440 Base-Backbone interact. energy: 1.678 local terms energy: -259.436631 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -70.537 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -791.623318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.623318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.528129 (E_RNA) where: Base-Base interactions energy: -553.374 where: short stacking energy: -232.336 Base-Backbone interact. energy: -0.398 local terms energy: -241.756061 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -52.543 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: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -785.357450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.357450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.810438 (E_RNA) where: Base-Base interactions energy: -543.025 where: short stacking energy: -238.846 Base-Backbone interact. energy: 2.578 local terms energy: -249.363146 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -61.559 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: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1133.067173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.067173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.388773 (E_RNA) where: Base-Base interactions energy: -791.731 where: short stacking energy: -348.553 Base-Backbone interact. energy: -3.287 local terms energy: -338.370446 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -76.066 flat angles P-C4'-P energy: -52.299 tors. eta vs tors. theta energy: -94.280 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1121.436009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.436009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.379502 (E_RNA) where: Base-Base interactions energy: -792.940 where: short stacking energy: -337.942 Base-Backbone interact. energy: 0.530 local terms energy: -329.969886 where: bonds (distance) C4'-P energy: -62.803 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -68.921 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -94.533 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: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1060.273651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.273651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.892637 (E_RNA) where: Base-Base interactions energy: -732.285 where: short stacking energy: -326.484 Base-Backbone interact. energy: -4.270 local terms energy: -324.336814 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -74.643 flat angles P-C4'-P energy: -53.797 tors. eta vs tors. theta energy: -92.625 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: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1060.527262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.527262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.700159 (E_RNA) where: Base-Base interactions energy: -736.574 where: short stacking energy: -315.591 Base-Backbone interact. energy: 1.434 local terms energy: -325.559861 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -63.310 flat angles C4'-P-C4' energy: -70.624 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -93.922 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: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1030.090643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.090643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.488707 (E_RNA) where: Base-Base interactions energy: -725.044 where: short stacking energy: -293.025 Base-Backbone interact. energy: -1.102 local terms energy: -304.343291 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -49.940 tors. eta vs tors. theta energy: -89.813 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1016.878863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.878863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.307747 (E_RNA) where: Base-Base interactions energy: -705.761 where: short stacking energy: -306.258 Base-Backbone interact. energy: -2.731 local terms energy: -314.815839 where: bonds (distance) C4'-P energy: -64.386 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -64.944 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -85.555 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -910.453750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.453750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.573122 (E_RNA) where: Base-Base interactions energy: -647.386 where: short stacking energy: -278.436 Base-Backbone interact. energy: -1.437 local terms energy: -264.749967 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -72.280 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -826.653702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.653702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.233291 (E_RNA) where: Base-Base interactions energy: -576.867 where: short stacking energy: -258.257 Base-Backbone interact. energy: 0.977 local terms energy: -252.343508 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -65.419 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -804.832762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.832762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.432552 (E_RNA) where: Base-Base interactions energy: -576.934 where: short stacking energy: -251.937 Base-Backbone interact. energy: 0.194 local terms energy: -230.691765 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -59.378 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -756.373673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.373673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.445107 (E_RNA) where: Base-Base interactions energy: -534.479 where: short stacking energy: -224.342 Base-Backbone interact. energy: -1.090 local terms energy: -223.875450 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1139.792601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.792601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.543362 (E_RNA) where: Base-Base interactions energy: -789.932 where: short stacking energy: -339.603 Base-Backbone interact. energy: -0.467 local terms energy: -350.144547 where: bonds (distance) C4'-P energy: -60.761 bonds (distance) P-C4' energy: -71.330 flat angles C4'-P-C4' energy: -75.168 flat angles P-C4'-P energy: -53.570 tors. eta vs tors. theta energy: -89.316 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1098.753666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.753666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.198409 (E_RNA) where: Base-Base interactions energy: -770.009 where: short stacking energy: -334.343 Base-Backbone interact. energy: 4.797 local terms energy: -333.986642 where: bonds (distance) C4'-P energy: -57.753 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -69.507 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -92.188 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: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1088.858988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.858988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.622607 (E_RNA) where: Base-Base interactions energy: -769.968 where: short stacking energy: -335.125 Base-Backbone interact. energy: -3.321 local terms energy: -316.332668 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -63.487 flat angles C4'-P-C4' energy: -65.141 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -92.667 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1021.762991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.762991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.367059 (E_RNA) where: Base-Base interactions energy: -725.695 where: short stacking energy: -309.010 Base-Backbone interact. energy: -1.528 local terms energy: -295.143364 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -45.972 tors. eta vs tors. theta energy: -85.280 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: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1001.864662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.864662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.271575 (E_RNA) where: Base-Base interactions energy: -711.739 where: short stacking energy: -298.224 Base-Backbone interact. energy: -3.278 local terms energy: -287.254965 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -83.355 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -966.899508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.899508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.742177 (E_RNA) where: Base-Base interactions energy: -686.559 where: short stacking energy: -289.968 Base-Backbone interact. energy: 0.819 local terms energy: -290.002454 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -49.958 tors. eta vs tors. theta energy: -74.834 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -922.483646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.483646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.555345 (E_RNA) where: Base-Base interactions energy: -642.745 where: short stacking energy: -268.980 Base-Backbone interact. energy: -1.120 local terms energy: -279.690921 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -63.819 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -65.992 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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -863.130722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.130722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.364885 (E_RNA) where: Base-Base interactions energy: -596.412 where: short stacking energy: -261.030 Base-Backbone interact. energy: -1.084 local terms energy: -266.868437 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -59.326 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -68.124 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -834.854088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.854088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.031348 (E_RNA) where: Base-Base interactions energy: -580.727 where: short stacking energy: -252.609 Base-Backbone interact. energy: -1.390 local terms energy: -253.915078 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -62.637 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -742.957393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.957393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.371448 (E_RNA) where: Base-Base interactions energy: -517.050 where: short stacking energy: -202.014 Base-Backbone interact. energy: -2.276 local terms energy: -233.045878 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 9.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1122.900942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.900942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.301403 (E_RNA) where: Base-Base interactions energy: -785.086 where: short stacking energy: -334.101 Base-Backbone interact. energy: -1.242 local terms energy: -336.973376 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -65.703 flat angles C4'-P-C4' energy: -65.590 flat angles P-C4'-P energy: -47.234 tors. eta vs tors. theta energy: -98.363 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1093.105479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.105479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.605358 (E_RNA) where: Base-Base interactions energy: -756.615 where: short stacking energy: -331.321 Base-Backbone interact. energy: -0.472 local terms energy: -338.518734 where: bonds (distance) C4'-P energy: -64.066 bonds (distance) P-C4' energy: -62.954 flat angles C4'-P-C4' energy: -68.133 flat angles P-C4'-P energy: -52.504 tors. eta vs tors. theta energy: -90.861 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1072.219360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.219360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.051280 (E_RNA) where: Base-Base interactions energy: -763.356 where: short stacking energy: -319.243 Base-Backbone interact. energy: 3.424 local terms energy: -313.119747 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -62.961 flat angles C4'-P-C4' energy: -69.756 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -88.871 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1060.244725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.244725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.648887 (E_RNA) where: Base-Base interactions energy: -731.992 where: short stacking energy: -319.552 Base-Backbone interact. energy: -0.267 local terms energy: -328.389537 where: bonds (distance) C4'-P energy: -61.451 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -69.804 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -90.230 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: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -972.186540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.186540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.318218 (E_RNA) where: Base-Base interactions energy: -697.116 where: short stacking energy: -276.060 Base-Backbone interact. energy: -0.618 local terms energy: -281.583401 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -65.819 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -69.463 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -945.354153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.354153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.901609 (E_RNA) where: Base-Base interactions energy: -660.205 where: short stacking energy: -275.977 Base-Backbone interact. energy: -2.518 local terms energy: -283.177897 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -82.468 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -910.652379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.652379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.919133 (E_RNA) where: Base-Base interactions energy: -649.368 where: short stacking energy: -273.531 Base-Backbone interact. energy: -0.529 local terms energy: -261.022091 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -79.437 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -835.595066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.595066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.720590 (E_RNA) where: Base-Base interactions energy: -569.519 where: short stacking energy: -262.366 Base-Backbone interact. energy: -0.119 local terms energy: -267.082321 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -67.036 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -73.116 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -807.703542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.703542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.399244 (E_RNA) where: Base-Base interactions energy: -576.678 where: short stacking energy: -236.296 Base-Backbone interact. energy: -0.965 local terms energy: -230.755946 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -63.524 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: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -735.930156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.930156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.108453 (E_RNA) where: Base-Base interactions energy: -500.261 where: short stacking energy: -212.426 Base-Backbone interact. energy: 1.638 local terms energy: -242.486163 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -57.765 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -53.285 Dist. restrs. and SS energy: 5.178 (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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1119.602492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.602492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.924658 (E_RNA) where: Base-Base interactions energy: -768.286 where: short stacking energy: -319.981 Base-Backbone interact. energy: -0.851 local terms energy: -350.787482 where: bonds (distance) C4'-P energy: -64.431 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -71.655 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -97.103 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1100.087854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.087854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.394291 (E_RNA) where: Base-Base interactions energy: -764.931 where: short stacking energy: -325.756 Base-Backbone interact. energy: -1.753 local terms energy: -334.710129 where: bonds (distance) C4'-P energy: -60.429 bonds (distance) P-C4' energy: -66.947 flat angles C4'-P-C4' energy: -70.449 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -89.228 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1063.601435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.601435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.250780 (E_RNA) where: Base-Base interactions energy: -756.131 where: short stacking energy: -323.737 Base-Backbone interact. energy: 0.039 local terms energy: -308.159593 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -62.725 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -90.570 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: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1006.904154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.904154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.058946 (E_RNA) where: Base-Base interactions energy: -692.699 where: short stacking energy: -301.832 Base-Backbone interact. energy: -2.458 local terms energy: -313.901317 where: bonds (distance) C4'-P energy: -63.757 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -71.203 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -85.019 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1043.753343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.753343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.136381 (E_RNA) where: Base-Base interactions energy: -728.150 where: short stacking energy: -315.186 Base-Backbone interact. energy: -0.065 local terms energy: -315.921704 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -65.180 flat angles C4'-P-C4' energy: -64.358 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -92.525 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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -975.717060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.717060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.427626 (E_RNA) where: Base-Base interactions energy: -690.766 where: short stacking energy: -301.219 Base-Backbone interact. energy: -2.374 local terms energy: -284.287728 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -82.432 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -925.071621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.071621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.003514 (E_RNA) where: Base-Base interactions energy: -650.326 where: short stacking energy: -282.185 Base-Backbone interact. energy: -0.457 local terms energy: -275.220403 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -77.969 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -857.093363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.093363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.368578 (E_RNA) where: Base-Base interactions energy: -587.549 where: short stacking energy: -275.914 Base-Backbone interact. energy: -0.640 local terms energy: -270.180036 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -64.651 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -76.924 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -845.144636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.144636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.701933 (E_RNA) where: Base-Base interactions energy: -575.677 where: short stacking energy: -251.594 Base-Backbone interact. energy: 2.106 local terms energy: -272.130974 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -65.808 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -741.177728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.177728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.957414 (E_RNA) where: Base-Base interactions energy: -499.079 where: short stacking energy: -209.278 Base-Backbone interact. energy: 3.396 local terms energy: -248.274773 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -54.694 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1110.974030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.974030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.721405 (E_RNA) where: Base-Base interactions energy: -781.533 where: short stacking energy: -336.507 Base-Backbone interact. energy: -4.004 local terms energy: -326.184310 where: bonds (distance) C4'-P energy: -62.010 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -70.936 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -100.989 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1121.750647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.750647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.482116 (E_RNA) where: Base-Base interactions energy: -783.261 where: short stacking energy: -337.493 Base-Backbone interact. energy: -5.116 local terms energy: -335.104744 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -72.383 flat angles P-C4'-P energy: -54.409 tors. eta vs tors. theta energy: -88.883 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1077.357514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.357514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.995314 (E_RNA) where: Base-Base interactions energy: -766.956 where: short stacking energy: -326.900 Base-Backbone interact. energy: -1.557 local terms energy: -309.482337 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -58.034 flat angles C4'-P-C4' energy: -61.773 flat angles P-C4'-P energy: -45.771 tors. eta vs tors. theta energy: -88.744 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1029.986735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.986735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.927263 (E_RNA) where: Base-Base interactions energy: -705.028 where: short stacking energy: -312.395 Base-Backbone interact. energy: 5.323 local terms energy: -331.221882 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -64.815 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -51.975 tors. eta vs tors. theta energy: -91.363 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: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -995.930416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.930416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.438918 (E_RNA) where: Base-Base interactions energy: -706.824 where: short stacking energy: -294.333 Base-Backbone interact. energy: 0.025 local terms energy: -295.640249 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -61.779 flat angles P-C4'-P energy: -46.326 tors. eta vs tors. theta energy: -76.040 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -930.619679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.619679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.109138 (E_RNA) where: Base-Base interactions energy: -644.282 where: short stacking energy: -263.986 Base-Backbone interact. energy: -2.478 local terms energy: -284.349523 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -60.345 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -67.295 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: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -933.694637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.694637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.601840 (E_RNA) where: Base-Base interactions energy: -649.377 where: short stacking energy: -272.006 Base-Backbone interact. energy: -1.438 local terms energy: -283.787102 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -84.803 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: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -864.716640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.716640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.969586 (E_RNA) where: Base-Base interactions energy: -620.470 where: short stacking energy: -247.116 Base-Backbone interact. energy: 0.023 local terms energy: -245.522660 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -851.891197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.891197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.363438 (E_RNA) where: Base-Base interactions energy: -600.545 where: short stacking energy: -248.843 Base-Backbone interact. energy: -0.735 local terms energy: -251.083146 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -66.223 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -751.438311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.438311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.018707 (E_RNA) where: Base-Base interactions energy: -529.952 where: short stacking energy: -212.496 Base-Backbone interact. energy: -0.253 local terms energy: -230.814201 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -60.825 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 9.580 (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: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1115.145527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.145527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.782695 (E_RNA) where: Base-Base interactions energy: -784.627 where: short stacking energy: -325.520 Base-Backbone interact. energy: -0.030 local terms energy: -331.125065 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -96.545 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: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1089.267177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.267177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.123511 (E_RNA) where: Base-Base interactions energy: -762.988 where: short stacking energy: -328.555 Base-Backbone interact. energy: -0.790 local terms energy: -326.346108 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -67.660 flat angles P-C4'-P energy: -53.149 tors. eta vs tors. theta energy: -90.314 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: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1054.164636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.164636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.297939 (E_RNA) where: Base-Base interactions energy: -725.783 where: short stacking energy: -312.803 Base-Backbone interact. energy: 0.519 local terms energy: -330.034236 where: bonds (distance) C4'-P energy: -66.266 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -71.493 flat angles P-C4'-P energy: -51.062 tors. eta vs tors. theta energy: -82.177 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1029.005462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.005462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.482716 (E_RNA) where: Base-Base interactions energy: -733.186 where: short stacking energy: -305.241 Base-Backbone interact. energy: -1.427 local terms energy: -294.869952 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -64.924 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -87.446 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: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1023.435354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.435354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.066004 (E_RNA) where: Base-Base interactions energy: -712.100 where: short stacking energy: -319.162 Base-Backbone interact. energy: -1.412 local terms energy: -311.553266 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -50.644 tors. eta vs tors. theta energy: -93.645 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -978.930556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.930556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.940570 (E_RNA) where: Base-Base interactions energy: -692.479 where: short stacking energy: -289.107 Base-Backbone interact. energy: -1.908 local terms energy: -285.553275 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -65.519 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -80.184 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -906.074377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.074377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.884161 (E_RNA) where: Base-Base interactions energy: -633.250 where: short stacking energy: -265.191 Base-Backbone interact. energy: 0.412 local terms energy: -277.045688 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -60.550 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -67.037 Dist. restrs. and SS energy: 3.810 (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: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -861.831245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.831245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.348017 (E_RNA) where: Base-Base interactions energy: -606.127 where: short stacking energy: -264.080 Base-Backbone interact. energy: 0.222 local terms energy: -256.443043 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -60.475 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -818.865180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.865180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.949117 (E_RNA) where: Base-Base interactions energy: -559.543 where: short stacking energy: -255.322 Base-Backbone interact. energy: -0.676 local terms energy: -259.730522 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -65.796 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -736.680907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.680907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.012573 (E_RNA) where: Base-Base interactions energy: -501.637 where: short stacking energy: -208.257 Base-Backbone interact. energy: 0.168 local terms energy: -243.542610 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1140.761470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.761470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.975726 (E_RNA) where: Base-Base interactions energy: -794.019 where: short stacking energy: -323.056 Base-Backbone interact. energy: 0.760 local terms energy: -347.716917 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -71.042 flat angles C4'-P-C4' energy: -73.071 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -91.955 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1098.757785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.757785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.928430 (E_RNA) where: Base-Base interactions energy: -775.099 where: short stacking energy: -335.194 Base-Backbone interact. energy: -3.264 local terms energy: -321.565380 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -60.162 flat angles C4'-P-C4' energy: -71.726 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1055.167739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.167739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.433862 (E_RNA) where: Base-Base interactions energy: -727.687 where: short stacking energy: -303.503 Base-Backbone interact. energy: -0.414 local terms energy: -327.332855 where: bonds (distance) C4'-P energy: -65.352 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -69.609 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -87.821 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1042.436124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.436124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.007394 (E_RNA) where: Base-Base interactions energy: -742.204 where: short stacking energy: -308.915 Base-Backbone interact. energy: -1.387 local terms energy: -299.415763 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -92.206 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1025.431979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.431979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.087972 (E_RNA) where: Base-Base interactions energy: -703.306 where: short stacking energy: -295.716 Base-Backbone interact. energy: 0.633 local terms energy: -323.414901 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -91.675 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -959.988515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.988515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.564942 (E_RNA) where: Base-Base interactions energy: -674.781 where: short stacking energy: -290.327 Base-Backbone interact. energy: 0.875 local terms energy: -286.658642 where: bonds (distance) C4'-P energy: -60.317 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -80.898 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: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -896.331856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.331856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.963322 (E_RNA) where: Base-Base interactions energy: -606.117 where: short stacking energy: -268.336 Base-Backbone interact. energy: -1.133 local terms energy: -289.713357 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -64.095 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -69.401 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -889.701964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.701964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.402452 (E_RNA) where: Base-Base interactions energy: -628.352 where: short stacking energy: -254.909 Base-Backbone interact. energy: 2.307 local terms energy: -265.357412 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -61.323 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -64.833 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -818.004275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.004275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.433356 (E_RNA) where: Base-Base interactions energy: -550.590 where: short stacking energy: -247.052 Base-Backbone interact. energy: -0.329 local terms energy: -267.513688 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -64.835 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -793.168548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.168548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.415335 (E_RNA) where: Base-Base interactions energy: -560.480 where: short stacking energy: -233.698 Base-Backbone interact. energy: -1.168 local terms energy: -234.767539 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -56.407 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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1142.678622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.678622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.008219 (E_RNA) where: Base-Base interactions energy: -808.847 where: short stacking energy: -333.143 Base-Backbone interact. energy: -0.480 local terms energy: -333.681795 where: bonds (distance) C4'-P energy: -56.959 bonds (distance) P-C4' energy: -62.377 flat angles C4'-P-C4' energy: -74.071 flat angles P-C4'-P energy: -49.248 tors. eta vs tors. theta energy: -91.026 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1115.369786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.369786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.940323 (E_RNA) where: Base-Base interactions energy: -784.493 where: short stacking energy: -340.410 Base-Backbone interact. energy: -0.618 local terms energy: -330.829849 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -75.912 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -96.351 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: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1081.100104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.100104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.388087 (E_RNA) where: Base-Base interactions energy: -744.145 where: short stacking energy: -322.576 Base-Backbone interact. energy: -0.507 local terms energy: -336.735181 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -66.155 flat angles C4'-P-C4' energy: -74.635 flat angles P-C4'-P energy: -49.026 tors. eta vs tors. theta energy: -93.471 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1043.246556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.246556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.087957 (E_RNA) where: Base-Base interactions energy: -732.465 where: short stacking energy: -291.170 Base-Backbone interact. energy: -1.996 local terms energy: -310.627141 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -70.677 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -81.345 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1007.180547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.180547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.215551 (E_RNA) where: Base-Base interactions energy: -692.350 where: short stacking energy: -284.337 Base-Backbone interact. energy: -2.865 local terms energy: -314.000488 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -64.604 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -94.905 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -993.694584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.694584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.790836 (E_RNA) where: Base-Base interactions energy: -690.294 where: short stacking energy: -286.130 Base-Backbone interact. energy: -2.393 local terms energy: -301.104228 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -90.563 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -871.296566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.296566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.771478 (E_RNA) where: Base-Base interactions energy: -610.739 where: short stacking energy: -254.145 Base-Backbone interact. energy: -1.959 local terms energy: -259.073972 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -67.702 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -908.436114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.436114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.743452 (E_RNA) where: Base-Base interactions energy: -646.317 where: short stacking energy: -285.293 Base-Backbone interact. energy: -1.171 local terms energy: -263.254864 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -66.416 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -70.527 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -790.156988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.156988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.496937 (E_RNA) where: Base-Base interactions energy: -569.916 where: short stacking energy: -234.198 Base-Backbone interact. energy: 0.092 local terms energy: -220.672633 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -799.077687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.077687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.585605 (E_RNA) where: Base-Base interactions energy: -568.660 where: short stacking energy: -241.121 Base-Backbone interact. energy: 0.952 local terms energy: -231.877388 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -60.795 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1121.564071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.564071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.182388 (E_RNA) where: Base-Base interactions energy: -786.469 where: short stacking energy: -335.984 Base-Backbone interact. energy: -2.892 local terms energy: -332.822033 where: bonds (distance) C4'-P energy: -62.815 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -70.516 flat angles P-C4'-P energy: -52.310 tors. eta vs tors. theta energy: -86.213 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: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1125.679902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.679902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.086963 (E_RNA) where: Base-Base interactions energy: -793.838 where: short stacking energy: -350.611 Base-Backbone interact. energy: -2.137 local terms energy: -330.111658 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -60.205 flat angles C4'-P-C4' energy: -72.010 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -100.266 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1081.385854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.385854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.166379 (E_RNA) where: Base-Base interactions energy: -739.134 where: short stacking energy: -310.814 Base-Backbone interact. energy: -1.021 local terms energy: -342.011313 where: bonds (distance) C4'-P energy: -65.847 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -76.057 flat angles P-C4'-P energy: -50.602 tors. eta vs tors. theta energy: -90.771 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: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1043.978579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.978579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.877218 (E_RNA) where: Base-Base interactions energy: -724.845 where: short stacking energy: -311.423 Base-Backbone interact. energy: 1.354 local terms energy: -321.385999 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -59.779 flat angles C4'-P-C4' energy: -72.376 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -90.574 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -985.269101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.269101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.640547 (E_RNA) where: Base-Base interactions energy: -689.318 where: short stacking energy: -295.434 Base-Backbone interact. energy: -1.286 local terms energy: -295.036625 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -81.491 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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -975.511029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.511029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.097485 (E_RNA) where: Base-Base interactions energy: -683.625 where: short stacking energy: -310.527 Base-Backbone interact. energy: -1.892 local terms energy: -290.580522 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -84.268 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: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -930.002995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.002995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.656271 (E_RNA) where: Base-Base interactions energy: -636.040 where: short stacking energy: -276.927 Base-Backbone interact. energy: 1.603 local terms energy: -296.219627 where: bonds (distance) C4'-P energy: -59.398 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -77.023 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: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -878.806628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.806628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.860381 (E_RNA) where: Base-Base interactions energy: -621.694 where: short stacking energy: -258.640 Base-Backbone interact. energy: -0.856 local terms energy: -257.310856 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -63.433 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: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -789.569998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.569998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.538354 (E_RNA) where: Base-Base interactions energy: -563.769 where: short stacking energy: -246.973 Base-Backbone interact. energy: -1.870 local terms energy: -226.898725 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -60.260 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -773.835742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.835742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.474071 (E_RNA) where: Base-Base interactions energy: -546.517 where: short stacking energy: -218.435 Base-Backbone interact. energy: -1.906 local terms energy: -227.050677 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -55.206 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1116.816772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.816772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.956338 (E_RNA) where: Base-Base interactions energy: -792.559 where: short stacking energy: -340.394 Base-Backbone interact. energy: -1.898 local terms energy: -322.499508 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -48.479 tors. eta vs tors. theta energy: -88.273 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1107.256041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.256041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.751524 (E_RNA) where: Base-Base interactions energy: -786.767 where: short stacking energy: -316.695 Base-Backbone interact. energy: -2.021 local terms energy: -318.963983 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -67.487 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -92.796 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1069.940030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.940030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.415214 (E_RNA) where: Base-Base interactions energy: -740.142 where: short stacking energy: -316.088 Base-Backbone interact. energy: -0.012 local terms energy: -335.260731 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -67.258 flat angles C4'-P-C4' energy: -65.014 flat angles P-C4'-P energy: -53.289 tors. eta vs tors. theta energy: -90.871 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1018.988650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.988650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.896127 (E_RNA) where: Base-Base interactions energy: -722.872 where: short stacking energy: -316.263 Base-Backbone interact. energy: -1.530 local terms energy: -295.493916 where: bonds (distance) C4'-P energy: -54.954 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -63.232 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -84.987 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: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1020.526454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.526454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.715077 (E_RNA) where: Base-Base interactions energy: -718.200 where: short stacking energy: -312.855 Base-Backbone interact. energy: -1.566 local terms energy: -300.949016 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -58.388 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -85.435 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -971.958711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.958711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.654558 (E_RNA) where: Base-Base interactions energy: -678.655 where: short stacking energy: -287.626 Base-Backbone interact. energy: -0.016 local terms energy: -293.983318 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -62.803 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -84.698 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -900.150930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.150930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.855641 (E_RNA) where: Base-Base interactions energy: -634.789 where: short stacking energy: -284.572 Base-Backbone interact. energy: -0.980 local terms energy: -266.086727 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -74.408 Dist. restrs. and SS energy: 1.705 (S_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: 253 Temperature: 1.250000 Total energy: -836.518546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.518546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.063990 (E_RNA) where: Base-Base interactions energy: -577.343 where: short stacking energy: -250.327 Base-Backbone interact. energy: 0.531 local terms energy: -260.251865 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -883.000573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.000573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.157883 (E_RNA) where: Base-Base interactions energy: -619.511 where: short stacking energy: -266.213 Base-Backbone interact. energy: -1.262 local terms energy: -263.385054 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -71.221 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -787.497492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.497492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.324051 (E_RNA) where: Base-Base interactions energy: -540.384 where: short stacking energy: -230.624 Base-Backbone interact. energy: -2.023 local terms energy: -249.916692 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -63.122 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1131.874334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.874334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.273679 (E_RNA) where: Base-Base interactions energy: -790.152 where: short stacking energy: -337.800 Base-Backbone interact. energy: -1.504 local terms energy: -340.618443 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -71.342 flat angles C4'-P-C4' energy: -70.721 flat angles P-C4'-P energy: -50.024 tors. eta vs tors. theta energy: -90.631 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1112.757291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.757291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.878722 (E_RNA) where: Base-Base interactions energy: -775.620 where: short stacking energy: -321.981 Base-Backbone interact. energy: -1.926 local terms energy: -335.333194 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -67.733 flat angles C4'-P-C4' energy: -62.633 flat angles P-C4'-P energy: -46.743 tors. eta vs tors. theta energy: -96.377 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1079.930762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.930762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.444981 (E_RNA) where: Base-Base interactions energy: -760.465 where: short stacking energy: -322.206 Base-Backbone interact. energy: 1.299 local terms energy: -327.278836 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -69.607 flat angles P-C4'-P energy: -55.232 tors. eta vs tors. theta energy: -93.637 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1057.538392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.538392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.060255 (E_RNA) where: Base-Base interactions energy: -729.622 where: short stacking energy: -323.996 Base-Backbone interact. energy: -1.331 local terms energy: -327.106900 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -62.484 flat angles C4'-P-C4' energy: -65.159 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -99.254 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: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -995.855646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.855646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.402784 (E_RNA) where: Base-Base interactions energy: -678.324 where: short stacking energy: -299.412 Base-Backbone interact. energy: -1.689 local terms energy: -316.388904 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -58.051 flat angles C4'-P-C4' energy: -72.863 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -86.160 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: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -946.896713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.896713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.373163 (E_RNA) where: Base-Base interactions energy: -642.266 where: short stacking energy: -271.483 Base-Backbone interact. energy: 1.355 local terms energy: -306.462835 where: bonds (distance) C4'-P energy: -62.819 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -79.298 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -847.554554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.554554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.974665 (E_RNA) where: Base-Base interactions energy: -588.092 where: short stacking energy: -253.328 Base-Backbone interact. energy: -0.201 local terms energy: -259.680953 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -66.017 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -847.213272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.213272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.219543 (E_RNA) where: Base-Base interactions energy: -578.597 where: short stacking energy: -247.046 Base-Backbone interact. energy: -2.147 local terms energy: -267.475428 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -62.583 flat angles C4'-P-C4' energy: -64.628 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -59.523 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -854.585956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.585956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.161519 (E_RNA) where: Base-Base interactions energy: -609.965 where: short stacking energy: -239.345 Base-Backbone interact. energy: -1.303 local terms energy: -243.893474 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -788.074221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.074221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.178594 (E_RNA) where: Base-Base interactions energy: -531.663 where: short stacking energy: -221.018 Base-Backbone interact. energy: -2.109 local terms energy: -256.406457 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -48.909 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1119.885397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.885397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.343401 (E_RNA) where: Base-Base interactions energy: -790.765 where: short stacking energy: -329.890 Base-Backbone interact. energy: -2.270 local terms energy: -327.308216 where: bonds (distance) C4'-P energy: -57.759 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -67.521 flat angles P-C4'-P energy: -47.239 tors. eta vs tors. theta energy: -93.050 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1107.321969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.321969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.057596 (E_RNA) where: Base-Base interactions energy: -776.642 where: short stacking energy: -328.204 Base-Backbone interact. energy: -1.107 local terms energy: -330.308321 where: bonds (distance) C4'-P energy: -66.648 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -93.958 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: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1079.965724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.965724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.063952 (E_RNA) where: Base-Base interactions energy: -763.343 where: short stacking energy: -329.358 Base-Backbone interact. energy: 3.463 local terms energy: -324.183994 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -65.530 flat angles C4'-P-C4' energy: -65.823 flat angles P-C4'-P energy: -53.420 tors. eta vs tors. theta energy: -93.366 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1038.741808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.741808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.560634 (E_RNA) where: Base-Base interactions energy: -721.866 where: short stacking energy: -311.495 Base-Backbone interact. energy: -1.671 local terms energy: -316.024293 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -87.469 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: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -959.880097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.880097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.576403 (E_RNA) where: Base-Base interactions energy: -667.786 where: short stacking energy: -272.983 Base-Backbone interact. energy: -1.896 local terms energy: -290.895173 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -65.622 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -75.895 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -975.504713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.504713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.175468 (E_RNA) where: Base-Base interactions energy: -692.735 where: short stacking energy: -309.980 Base-Backbone interact. energy: -2.124 local terms energy: -281.316467 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -89.756 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -850.465866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.465866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.754966 (E_RNA) where: Base-Base interactions energy: -588.871 where: short stacking energy: -257.146 Base-Backbone interact. energy: -1.287 local terms energy: -260.597259 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -73.578 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -879.720534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.720534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.420668 (E_RNA) where: Base-Base interactions energy: -628.696 where: short stacking energy: -245.247 Base-Backbone interact. energy: -0.679 local terms energy: -252.044841 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -63.487 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -839.670997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.670997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.203553 (E_RNA) where: Base-Base interactions energy: -593.891 where: short stacking energy: -269.213 Base-Backbone interact. energy: -0.847 local terms energy: -245.465354 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -63.520 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -770.664739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.664739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.717541 (E_RNA) where: Base-Base interactions energy: -546.387 where: short stacking energy: -211.480 Base-Backbone interact. energy: -3.364 local terms energy: -222.965924 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1124.396199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.396199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.045366 (E_RNA) where: Base-Base interactions energy: -795.442 where: short stacking energy: -344.239 Base-Backbone interact. energy: -1.564 local terms energy: -328.039224 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -73.605 flat angles P-C4'-P energy: -49.106 tors. eta vs tors. theta energy: -96.450 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: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1108.111728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.111728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.801448 (E_RNA) where: Base-Base interactions energy: -772.807 where: short stacking energy: -337.963 Base-Backbone interact. energy: -2.606 local terms energy: -333.388241 where: bonds (distance) C4'-P energy: -59.068 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -98.905 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: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1084.211879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.211879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.718355 (E_RNA) where: Base-Base interactions energy: -773.671 where: short stacking energy: -324.360 Base-Backbone interact. energy: 1.478 local terms energy: -317.525626 where: bonds (distance) C4'-P energy: -60.096 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -71.022 flat angles P-C4'-P energy: -43.567 tors. eta vs tors. theta energy: -88.670 Dist. restrs. and SS energy: 5.506 (S_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: 256 Temperature: 1.050000 Total energy: -1059.480693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.480693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.900457 (E_RNA) where: Base-Base interactions energy: -735.904 where: short stacking energy: -312.958 Base-Backbone interact. energy: 0.537 local terms energy: -324.532656 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -64.941 flat angles C4'-P-C4' energy: -66.833 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -90.891 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: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -973.169028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.169028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.681569 (E_RNA) where: Base-Base interactions energy: -674.245 where: short stacking energy: -291.119 Base-Backbone interact. energy: -0.429 local terms energy: -299.008130 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -47.154 tors. eta vs tors. theta energy: -78.360 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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -916.568432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.568432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.321813 (E_RNA) where: Base-Base interactions energy: -637.212 where: short stacking energy: -292.753 Base-Backbone interact. energy: -0.447 local terms energy: -279.663278 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -77.745 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -886.757997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.757997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.513321 (E_RNA) where: Base-Base interactions energy: -616.443 where: short stacking energy: -274.409 Base-Backbone interact. energy: 0.969 local terms energy: -272.040060 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -68.440 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -75.166 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: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -835.134995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.134995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.185223 (E_RNA) where: Base-Base interactions energy: -592.705 where: short stacking energy: -237.651 Base-Backbone interact. energy: 1.393 local terms energy: -247.873445 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -820.258810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.258810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.433204 (E_RNA) where: Base-Base interactions energy: -569.532 where: short stacking energy: -249.874 Base-Backbone interact. energy: 1.920 local terms energy: -253.821287 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -60.061 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: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -797.050253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.050253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.413228 (E_RNA) where: Base-Base interactions energy: -563.039 where: short stacking energy: -217.346 Base-Backbone interact. energy: 0.868 local terms energy: -236.242123 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -53.341 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1159.278274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.278274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.888004 (E_RNA) where: Base-Base interactions energy: -824.121 where: short stacking energy: -344.369 Base-Backbone interact. energy: -1.713 local terms energy: -334.053827 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -63.004 flat angles C4'-P-C4' energy: -70.505 flat angles P-C4'-P energy: -50.415 tors. eta vs tors. theta energy: -93.927 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: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1109.040520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.040520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.614072 (E_RNA) where: Base-Base interactions energy: -786.720 where: short stacking energy: -341.741 Base-Backbone interact. energy: -2.625 local terms energy: -320.269356 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -61.028 flat angles P-C4'-P energy: -54.408 tors. eta vs tors. theta energy: -98.806 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1068.728465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.728465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.707707 (E_RNA) where: Base-Base interactions energy: -754.297 where: short stacking energy: -320.823 Base-Backbone interact. energy: -0.298 local terms energy: -320.112654 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -88.976 Dist. restrs. and SS energy: 5.979 (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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1060.874358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.874358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.264417 (E_RNA) where: Base-Base interactions energy: -746.665 where: short stacking energy: -342.023 Base-Backbone interact. energy: 0.335 local terms energy: -314.934193 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -73.004 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -94.749 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -992.002375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.002375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.512707 (E_RNA) where: Base-Base interactions energy: -697.100 where: short stacking energy: -291.989 Base-Backbone interact. energy: 2.179 local terms energy: -297.590936 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -58.530 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -86.458 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: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -950.920685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.920685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.828805 (E_RNA) where: Base-Base interactions energy: -649.076 where: short stacking energy: -288.840 Base-Backbone interact. energy: -2.493 local terms energy: -300.259518 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -67.484 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -86.392 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -872.702095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.702095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.254599 (E_RNA) where: Base-Base interactions energy: -607.699 where: short stacking energy: -249.354 Base-Backbone interact. energy: 1.769 local terms energy: -267.324943 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -59.150 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -63.768 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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -833.152865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.152865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.091560 (E_RNA) where: Base-Base interactions energy: -565.639 where: short stacking energy: -257.863 Base-Backbone interact. energy: -2.068 local terms energy: -266.384603 where: bonds (distance) C4'-P energy: -60.335 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -816.778817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.778817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.142516 (E_RNA) where: Base-Base interactions energy: -593.462 where: short stacking energy: -249.015 Base-Backbone interact. energy: -0.406 local terms energy: -224.274759 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -62.673 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -799.034262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.034262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.417327 (E_RNA) where: Base-Base interactions energy: -550.625 where: short stacking energy: -234.301 Base-Backbone interact. energy: 1.213 local terms energy: -251.005835 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: 1.383 (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: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1123.800336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.800336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.670180 (E_RNA) where: Base-Base interactions energy: -782.323 where: short stacking energy: -337.104 Base-Backbone interact. energy: -2.549 local terms energy: -339.797689 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -60.073 flat angles C4'-P-C4' energy: -69.895 flat angles P-C4'-P energy: -52.765 tors. eta vs tors. theta energy: -101.284 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1106.136142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.136142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.809418 (E_RNA) where: Base-Base interactions energy: -781.176 where: short stacking energy: -325.140 Base-Backbone interact. energy: -2.763 local terms energy: -322.870502 where: bonds (distance) C4'-P energy: -62.518 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -68.360 flat angles P-C4'-P energy: -50.707 tors. eta vs tors. theta energy: -90.993 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: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1074.599431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.599431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.307826 (E_RNA) where: Base-Base interactions energy: -739.253 where: short stacking energy: -339.665 Base-Backbone interact. energy: -1.886 local terms energy: -334.169768 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -61.581 flat angles C4'-P-C4' energy: -73.311 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -95.407 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1036.878107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.878107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.741474 (E_RNA) where: Base-Base interactions energy: -721.871 where: short stacking energy: -322.157 Base-Backbone interact. energy: 2.029 local terms energy: -317.899889 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -91.454 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: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -998.905090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.905090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.592351 (E_RNA) where: Base-Base interactions energy: -686.128 where: short stacking energy: -299.572 Base-Backbone interact. energy: 0.707 local terms energy: -314.171084 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -68.222 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -76.753 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -931.542038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.542038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.396327 (E_RNA) where: Base-Base interactions energy: -642.083 where: short stacking energy: -294.635 Base-Backbone interact. energy: -0.916 local terms energy: -289.397963 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -61.922 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -87.441 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -870.054042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.054042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.547980 (E_RNA) where: Base-Base interactions energy: -612.048 where: short stacking energy: -242.529 Base-Backbone interact. energy: 0.013 local terms energy: -258.513092 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -59.694 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -856.212438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.212438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.173431 (E_RNA) where: Base-Base interactions energy: -606.858 where: short stacking energy: -240.256 Base-Backbone interact. energy: -0.791 local terms energy: -249.524461 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -59.787 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: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -842.839559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.839559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.199228 (E_RNA) where: Base-Base interactions energy: -595.606 where: short stacking energy: -244.715 Base-Backbone interact. energy: -1.857 local terms energy: -246.735657 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -777.037056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.037056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.913978 (E_RNA) where: Base-Base interactions energy: -531.784 where: short stacking energy: -232.508 Base-Backbone interact. energy: -0.682 local terms energy: -249.447579 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -56.762 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1128.697467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.697467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.901448 (E_RNA) where: Base-Base interactions energy: -788.146 where: short stacking energy: -347.674 Base-Backbone interact. energy: 0.853 local terms energy: -341.608753 where: bonds (distance) C4'-P energy: -57.634 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -74.348 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -104.417 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1120.532814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.532814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.080336 (E_RNA) where: Base-Base interactions energy: -776.206 where: short stacking energy: -339.899 Base-Backbone interact. energy: -0.999 local terms energy: -343.875617 where: bonds (distance) C4'-P energy: -62.336 bonds (distance) P-C4' energy: -66.116 flat angles C4'-P-C4' energy: -73.836 flat angles P-C4'-P energy: -49.122 tors. eta vs tors. theta energy: -92.466 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: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1082.589465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.589465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.905483 (E_RNA) where: Base-Base interactions energy: -746.035 where: short stacking energy: -314.099 Base-Backbone interact. energy: -1.383 local terms energy: -335.487652 where: bonds (distance) C4'-P energy: -62.421 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -74.358 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -97.618 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: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1008.447430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.447430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.429721 (E_RNA) where: Base-Base interactions energy: -686.118 where: short stacking energy: -293.020 Base-Backbone interact. energy: -1.726 local terms energy: -326.586013 where: bonds (distance) C4'-P energy: -69.239 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -68.378 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -87.386 Dist. restrs. and SS energy: 5.982 (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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1004.176929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.176929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.288459 (E_RNA) where: Base-Base interactions energy: -705.917 where: short stacking energy: -300.454 Base-Backbone interact. energy: 0.657 local terms energy: -300.028153 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -66.053 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -88.975 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: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -973.227937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.227937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.099438 (E_RNA) where: Base-Base interactions energy: -668.564 where: short stacking energy: -301.910 Base-Backbone interact. energy: -1.779 local terms energy: -303.756716 where: bonds (distance) C4'-P energy: -62.999 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -79.620 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: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -861.989845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.989845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.934192 (E_RNA) where: Base-Base interactions energy: -587.732 where: short stacking energy: -240.563 Base-Backbone interact. energy: -0.448 local terms energy: -274.753509 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -66.525 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: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -815.966684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.966684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.057975 (E_RNA) where: Base-Base interactions energy: -561.010 where: short stacking energy: -222.759 Base-Backbone interact. energy: -1.660 local terms energy: -254.388063 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -67.513 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -56.257 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -834.709049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.709049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.487242 (E_RNA) where: Base-Base interactions energy: -580.742 where: short stacking energy: -236.864 Base-Backbone interact. energy: 0.261 local terms energy: -256.006673 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -71.944 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: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -775.377030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.377030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.950326 (E_RNA) where: Base-Base interactions energy: -546.258 where: short stacking energy: -226.045 Base-Backbone interact. energy: -1.158 local terms energy: -230.533634 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1121.374081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.374081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.771959 (E_RNA) where: Base-Base interactions energy: -786.912 where: short stacking energy: -338.165 Base-Backbone interact. energy: 1.766 local terms energy: -336.625773 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -73.799 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -99.865 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1134.999277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.999277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.350156 (E_RNA) where: Base-Base interactions energy: -798.052 where: short stacking energy: -345.609 Base-Backbone interact. energy: 0.157 local terms energy: -337.455755 where: bonds (distance) C4'-P energy: -57.809 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -71.392 flat angles P-C4'-P energy: -49.458 tors. eta vs tors. theta energy: -94.370 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: 260 Temperature: 1.000000 Total energy: -1073.122849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.122849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.508359 (E_RNA) where: Base-Base interactions energy: -738.196 where: short stacking energy: -336.174 Base-Backbone interact. energy: -1.199 local terms energy: -334.113312 where: bonds (distance) C4'-P energy: -57.894 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -70.390 flat angles P-C4'-P energy: -49.650 tors. eta vs tors. theta energy: -96.864 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: 260 Temperature: 1.050000 Total energy: -1020.573901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.573901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.184462 (E_RNA) where: Base-Base interactions energy: -714.851 where: short stacking energy: -305.909 Base-Backbone interact. energy: -1.322 local terms energy: -309.011376 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -60.491 flat angles C4'-P-C4' energy: -68.533 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -81.007 Dist. restrs. and SS energy: 4.611 (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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -981.180022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.180022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.675230 (E_RNA) where: Base-Base interactions energy: -687.801 where: short stacking energy: -291.421 Base-Backbone interact. energy: 2.299 local terms energy: -296.173263 where: bonds (distance) C4'-P energy: -70.807 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -74.661 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -965.764349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.764349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.714723 (E_RNA) where: Base-Base interactions energy: -683.151 where: short stacking energy: -300.932 Base-Backbone interact. energy: -2.060 local terms energy: -286.504016 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -93.767 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -858.477571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.477571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.239702 (E_RNA) where: Base-Base interactions energy: -613.330 where: short stacking energy: -252.456 Base-Backbone interact. energy: -1.116 local terms energy: -244.793207 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -58.921 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: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -831.923531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.923531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.514115 (E_RNA) where: Base-Base interactions energy: -579.069 where: short stacking energy: -238.530 Base-Backbone interact. energy: -0.368 local terms energy: -254.076561 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -62.448 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -65.289 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -802.316713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.316713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.745510 (E_RNA) where: Base-Base interactions energy: -576.599 where: short stacking energy: -245.830 Base-Backbone interact. energy: -0.172 local terms energy: -225.974358 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -60.827 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -788.023061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.023061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.675134 (E_RNA) where: Base-Base interactions energy: -555.763 where: short stacking energy: -225.374 Base-Backbone interact. energy: -2.910 local terms energy: -231.002611 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -53.707 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1127.145165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.145165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.450287 (E_RNA) where: Base-Base interactions energy: -795.781 where: short stacking energy: -338.877 Base-Backbone interact. energy: -0.040 local terms energy: -331.628759 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -65.126 flat angles C4'-P-C4' energy: -61.458 flat angles P-C4'-P energy: -47.782 tors. eta vs tors. theta energy: -97.163 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1120.934206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.934206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.383860 (E_RNA) where: Base-Base interactions energy: -781.934 where: short stacking energy: -332.315 Base-Backbone interact. energy: -0.845 local terms energy: -338.605522 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -69.637 flat angles C4'-P-C4' energy: -66.832 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -93.166 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1057.204813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.204813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.842785 (E_RNA) where: Base-Base interactions energy: -733.435 where: short stacking energy: -332.801 Base-Backbone interact. energy: -1.675 local terms energy: -322.732623 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -93.525 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1028.161618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.161618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.010784 (E_RNA) where: Base-Base interactions energy: -713.455 where: short stacking energy: -311.081 Base-Backbone interact. energy: -0.746 local terms energy: -316.809497 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -62.821 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -89.299 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: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1007.990059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.990059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.805517 (E_RNA) where: Base-Base interactions energy: -706.210 where: short stacking energy: -307.822 Base-Backbone interact. energy: 0.519 local terms energy: -303.114510 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -92.019 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -927.283373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.283373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.784571 (E_RNA) where: Base-Base interactions energy: -652.635 where: short stacking energy: -282.502 Base-Backbone interact. energy: -1.361 local terms energy: -276.789074 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -56.552 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -80.030 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: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -907.392371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.392371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.373221 (E_RNA) where: Base-Base interactions energy: -622.117 where: short stacking energy: -272.990 Base-Backbone interact. energy: -1.066 local terms energy: -285.190388 where: bonds (distance) C4'-P energy: -61.506 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -80.304 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -853.080774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.080774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.485129 (E_RNA) where: Base-Base interactions energy: -599.400 where: short stacking energy: -277.509 Base-Backbone interact. energy: -1.139 local terms energy: -254.946614 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -74.094 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -786.519983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.519983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.038938 (E_RNA) where: Base-Base interactions energy: -550.434 where: short stacking energy: -226.152 Base-Backbone interact. energy: 2.094 local terms energy: -238.699194 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -54.470 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: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -861.351002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.351002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.901309 (E_RNA) where: Base-Base interactions energy: -619.716 where: short stacking energy: -258.573 Base-Backbone interact. energy: 1.775 local terms energy: -243.959835 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -69.284 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1128.429179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.429179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.055956 (E_RNA) where: Base-Base interactions energy: -791.797 where: short stacking energy: -333.864 Base-Backbone interact. energy: 1.967 local terms energy: -339.225623 where: bonds (distance) C4'-P energy: -58.236 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -57.825 tors. eta vs tors. theta energy: -89.887 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: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1116.840136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.840136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.383442 (E_RNA) where: Base-Base interactions energy: -781.832 where: short stacking energy: -319.685 Base-Backbone interact. energy: -1.723 local terms energy: -333.829100 where: bonds (distance) C4'-P energy: -65.694 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -71.454 flat angles P-C4'-P energy: -45.628 tors. eta vs tors. theta energy: -92.763 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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1041.801592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.801592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.999426 (E_RNA) where: Base-Base interactions energy: -725.282 where: short stacking energy: -335.098 Base-Backbone interact. energy: 2.892 local terms energy: -319.609195 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -71.844 flat angles C4'-P-C4' energy: -69.685 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -90.349 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1021.491722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.491722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.779534 (E_RNA) where: Base-Base interactions energy: -707.671 where: short stacking energy: -305.467 Base-Backbone interact. energy: 4.062 local terms energy: -319.170218 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -46.528 tors. eta vs tors. theta energy: -90.516 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1003.794562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.794562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.634330 (E_RNA) where: Base-Base interactions energy: -692.726 where: short stacking energy: -321.472 Base-Backbone interact. energy: -0.870 local terms energy: -314.038571 where: bonds (distance) C4'-P energy: -55.055 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -51.609 tors. eta vs tors. theta energy: -92.030 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: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -945.996625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.996625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.888196 (E_RNA) where: Base-Base interactions energy: -649.508 where: short stacking energy: -281.185 Base-Backbone interact. energy: -0.391 local terms energy: -300.990072 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -66.081 flat angles P-C4'-P energy: -49.504 tors. eta vs tors. theta energy: -75.918 Dist. restrs. and SS energy: 4.892 (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: 262 Temperature: 1.200000 Total energy: -888.470320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.470320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.118659 (E_RNA) where: Base-Base interactions energy: -600.449 where: short stacking energy: -270.203 Base-Backbone interact. energy: -1.340 local terms energy: -287.329294 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -64.935 flat angles C4'-P-C4' energy: -64.350 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -72.238 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: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -865.271838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.271838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.673065 (E_RNA) where: Base-Base interactions energy: -589.195 where: short stacking energy: -248.022 Base-Backbone interact. energy: -1.140 local terms energy: -276.337773 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -66.345 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -58.920 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -878.049245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.049245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.659600 (E_RNA) where: Base-Base interactions energy: -618.841 where: short stacking energy: -253.997 Base-Backbone interact. energy: -1.223 local terms energy: -258.595345 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -68.627 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -66.393 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -763.766552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.766552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.983456 (E_RNA) where: Base-Base interactions energy: -517.163 where: short stacking energy: -216.218 Base-Backbone interact. energy: -0.032 local terms energy: -248.788067 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -49.150 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: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1128.406061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.406061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.605582 (E_RNA) where: Base-Base interactions energy: -801.981 where: short stacking energy: -346.292 Base-Backbone interact. energy: -1.163 local terms energy: -325.461838 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -70.213 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -89.936 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: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1110.907497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.907497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.718292 (E_RNA) where: Base-Base interactions energy: -785.726 where: short stacking energy: -340.575 Base-Backbone interact. energy: -1.595 local terms energy: -324.396982 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -76.058 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -94.701 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: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1041.364251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.364251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.718479 (E_RNA) where: Base-Base interactions energy: -732.306 where: short stacking energy: -314.350 Base-Backbone interact. energy: -1.904 local terms energy: -307.508814 where: bonds (distance) C4'-P energy: -57.952 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -65.107 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -89.450 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: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1026.476282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.476282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.074226 (E_RNA) where: Base-Base interactions energy: -718.038 where: short stacking energy: -310.197 Base-Backbone interact. energy: 0.352 local terms energy: -309.388459 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -56.056 tors. eta vs tors. theta energy: -84.864 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: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1012.544916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.544916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.392235 (E_RNA) where: Base-Base interactions energy: -703.908 where: short stacking energy: -304.902 Base-Backbone interact. energy: -1.363 local terms energy: -308.121226 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -92.354 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: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -936.293877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.293877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.892333 (E_RNA) where: Base-Base interactions energy: -654.195 where: short stacking energy: -284.580 Base-Backbone interact. energy: -2.153 local terms energy: -280.544655 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -76.708 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -934.064741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.064741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.474393 (E_RNA) where: Base-Base interactions energy: -661.955 where: short stacking energy: -277.534 Base-Backbone interact. energy: -1.594 local terms energy: -274.925085 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -82.254 Dist. restrs. and SS energy: 4.410 (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: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -872.591619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.591619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.624081 (E_RNA) where: Base-Base interactions energy: -598.167 where: short stacking energy: -244.683 Base-Backbone interact. energy: -0.471 local terms energy: -275.986137 where: bonds (distance) C4'-P energy: -59.269 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -64.790 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -821.841110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.841110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.723761 (E_RNA) where: Base-Base interactions energy: -566.834 where: short stacking energy: -235.117 Base-Backbone interact. energy: 2.285 local terms energy: -258.175014 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -55.105 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: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -763.312860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.312860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.592582 (E_RNA) where: Base-Base interactions energy: -543.976 where: short stacking energy: -226.228 Base-Backbone interact. energy: -0.286 local terms energy: -221.330125 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1128.759823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.759823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.345760 (E_RNA) where: Base-Base interactions energy: -789.147 where: short stacking energy: -329.897 Base-Backbone interact. energy: -2.237 local terms energy: -337.962396 where: bonds (distance) C4'-P energy: -62.689 bonds (distance) P-C4' energy: -59.376 flat angles C4'-P-C4' energy: -68.482 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -99.031 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: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1113.041280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.041280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.144800 (E_RNA) where: Base-Base interactions energy: -779.420 where: short stacking energy: -346.475 Base-Backbone interact. energy: -2.131 local terms energy: -331.593639 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -72.028 flat angles C4'-P-C4' energy: -70.041 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -90.780 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1066.329793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.329793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.691372 (E_RNA) where: Base-Base interactions energy: -757.319 where: short stacking energy: -327.757 Base-Backbone interact. energy: -0.656 local terms energy: -308.716157 where: bonds (distance) C4'-P energy: -58.189 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -65.187 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -89.925 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1019.792768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.792768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.978639 (E_RNA) where: Base-Base interactions energy: -722.551 where: short stacking energy: -305.507 Base-Backbone interact. energy: -1.383 local terms energy: -297.044786 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -57.688 flat angles C4'-P-C4' energy: -67.190 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -82.565 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1000.082175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.082175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.786694 (E_RNA) where: Base-Base interactions energy: -698.783 where: short stacking energy: -307.386 Base-Backbone interact. energy: -1.371 local terms energy: -300.633121 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -90.915 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -925.401396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.401396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.005894 (E_RNA) where: Base-Base interactions energy: -633.358 where: short stacking energy: -264.781 Base-Backbone interact. energy: -1.206 local terms energy: -291.442502 where: bonds (distance) C4'-P energy: -60.764 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -68.496 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -947.972126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.972126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.219936 (E_RNA) where: Base-Base interactions energy: -679.737 where: short stacking energy: -281.940 Base-Backbone interact. energy: -2.034 local terms energy: -267.449188 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -77.291 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: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -899.368343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.368343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.384268 (E_RNA) where: Base-Base interactions energy: -621.951 where: short stacking energy: -255.723 Base-Backbone interact. energy: -1.461 local terms energy: -276.972045 where: bonds (distance) C4'-P energy: -64.108 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -832.790769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.790769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.319112 (E_RNA) where: Base-Base interactions energy: -599.263 where: short stacking energy: -239.697 Base-Backbone interact. energy: -2.282 local terms energy: -231.773342 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -760.063789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.063789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.544661 (E_RNA) where: Base-Base interactions energy: -517.319 where: short stacking energy: -187.535 Base-Backbone interact. energy: -0.953 local terms energy: -242.273028 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -62.795 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -42.337 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: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1126.569723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.569723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.011689 (E_RNA) where: Base-Base interactions energy: -792.364 where: short stacking energy: -331.921 Base-Backbone interact. energy: 0.853 local terms energy: -335.499908 where: bonds (distance) C4'-P energy: -71.627 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -71.145 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -94.691 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1102.195077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.195077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.531387 (E_RNA) where: Base-Base interactions energy: -777.998 where: short stacking energy: -329.186 Base-Backbone interact. energy: -2.813 local terms energy: -321.721276 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -73.925 flat angles P-C4'-P energy: -57.355 tors. eta vs tors. theta energy: -85.994 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1076.362122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.362122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.275054 (E_RNA) where: Base-Base interactions energy: -757.240 where: short stacking energy: -338.935 Base-Backbone interact. energy: -0.130 local terms energy: -319.904831 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -70.974 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -98.740 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: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1016.684614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.684614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.246341 (E_RNA) where: Base-Base interactions energy: -711.751 where: short stacking energy: -292.830 Base-Backbone interact. energy: 0.813 local terms energy: -306.309208 where: bonds (distance) C4'-P energy: -56.071 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -67.228 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -80.055 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: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1001.212240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.212240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.112841 (E_RNA) where: Base-Base interactions energy: -686.964 where: short stacking energy: -286.843 Base-Backbone interact. energy: -1.799 local terms energy: -313.349771 where: bonds (distance) C4'-P energy: -62.634 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -79.247 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -967.643713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.643713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.946968 (E_RNA) where: Base-Base interactions energy: -687.511 where: short stacking energy: -297.891 Base-Backbone interact. energy: -2.022 local terms energy: -279.413743 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -84.467 Dist. restrs. and SS energy: 1.303 (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: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -898.006492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.006492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.645114 (E_RNA) where: Base-Base interactions energy: -633.048 where: short stacking energy: -267.593 Base-Backbone interact. energy: -0.274 local terms energy: -265.322760 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -65.941 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -837.428702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.428702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.964625 (E_RNA) where: Base-Base interactions energy: -589.201 where: short stacking energy: -248.892 Base-Backbone interact. energy: 1.917 local terms energy: -250.680579 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -799.875336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.875336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.699020 (E_RNA) where: Base-Base interactions energy: -569.148 where: short stacking energy: -250.030 Base-Backbone interact. energy: 0.450 local terms energy: -234.001177 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -770.548616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.548616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.729435 (E_RNA) where: Base-Base interactions energy: -530.864 where: short stacking energy: -218.244 Base-Backbone interact. energy: 0.025 local terms energy: -242.890484 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 3.181 (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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1135.986411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.986411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.379994 (E_RNA) where: Base-Base interactions energy: -800.974 where: short stacking energy: -341.992 Base-Backbone interact. energy: -2.649 local terms energy: -332.757562 where: bonds (distance) C4'-P energy: -61.934 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -71.056 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -94.284 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: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1083.686222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.686222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.981535 (E_RNA) where: Base-Base interactions energy: -749.098 where: short stacking energy: -314.610 Base-Backbone interact. energy: -1.865 local terms energy: -333.019364 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -69.100 flat angles C4'-P-C4' energy: -74.962 flat angles P-C4'-P energy: -51.437 tors. eta vs tors. theta energy: -82.197 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1082.804481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.804481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.149718 (E_RNA) where: Base-Base interactions energy: -744.480 where: short stacking energy: -310.290 Base-Backbone interact. energy: 0.351 local terms energy: -339.020108 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -69.886 flat angles P-C4'-P energy: -55.398 tors. eta vs tors. theta energy: -91.104 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1050.935476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.935476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.693818 (E_RNA) where: Base-Base interactions energy: -745.825 where: short stacking energy: -324.979 Base-Backbone interact. energy: 0.343 local terms energy: -306.211750 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -70.394 flat angles P-C4'-P energy: -46.931 tors. eta vs tors. theta energy: -91.788 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1007.599015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.599015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.171999 (E_RNA) where: Base-Base interactions energy: -701.651 where: short stacking energy: -307.106 Base-Backbone interact. energy: -0.868 local terms energy: -305.653429 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -62.727 flat angles C4'-P-C4' energy: -65.926 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -86.662 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -969.826997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.826997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.662481 (E_RNA) where: Base-Base interactions energy: -694.858 where: short stacking energy: -310.642 Base-Backbone interact. energy: -1.777 local terms energy: -274.027461 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -84.359 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -887.068264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.068264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.715591 (E_RNA) where: Base-Base interactions energy: -618.290 where: short stacking energy: -260.614 Base-Backbone interact. energy: 1.177 local terms energy: -270.602765 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -66.673 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -67.980 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: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -872.546278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.546278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.348103 (E_RNA) where: Base-Base interactions energy: -621.819 where: short stacking energy: -253.845 Base-Backbone interact. energy: 1.636 local terms energy: -258.165818 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -61.121 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -824.072961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.072961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.006453 (E_RNA) where: Base-Base interactions energy: -577.364 where: short stacking energy: -239.288 Base-Backbone interact. energy: 0.001 local terms energy: -247.643212 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -59.704 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -783.785333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.785333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.142586 (E_RNA) where: Base-Base interactions energy: -543.446 where: short stacking energy: -221.370 Base-Backbone interact. energy: 1.050 local terms energy: -241.746770 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -50.037 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: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1135.623004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.623004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.959776 (E_RNA) where: Base-Base interactions energy: -784.079 where: short stacking energy: -333.348 Base-Backbone interact. energy: -2.260 local terms energy: -349.621317 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -66.970 flat angles C4'-P-C4' energy: -78.286 flat angles P-C4'-P energy: -52.779 tors. eta vs tors. theta energy: -98.204 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1098.221029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.221029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.502446 (E_RNA) where: Base-Base interactions energy: -761.053 where: short stacking energy: -312.173 Base-Backbone interact. energy: 0.707 local terms energy: -338.156429 where: bonds (distance) C4'-P energy: -62.124 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -77.391 flat angles P-C4'-P energy: -48.672 tors. eta vs tors. theta energy: -89.626 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1089.459534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.459534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.118545 (E_RNA) where: Base-Base interactions energy: -770.991 where: short stacking energy: -327.507 Base-Backbone interact. energy: -0.502 local terms energy: -318.624914 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -51.743 tors. eta vs tors. theta energy: -85.992 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: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1046.265544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.265544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.849737 (E_RNA) where: Base-Base interactions energy: -725.992 where: short stacking energy: -324.522 Base-Backbone interact. energy: -1.485 local terms energy: -320.373673 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -51.429 tors. eta vs tors. theta energy: -99.571 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -979.332438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.332438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.683200 (E_RNA) where: Base-Base interactions energy: -688.726 where: short stacking energy: -296.402 Base-Backbone interact. energy: -1.211 local terms energy: -289.745587 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -66.881 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -73.597 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -971.677801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.677801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.105381 (E_RNA) where: Base-Base interactions energy: -677.155 where: short stacking energy: -298.462 Base-Backbone interact. energy: -1.572 local terms energy: -293.379161 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -62.734 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -81.143 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: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -880.021712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.021712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.782914 (E_RNA) where: Base-Base interactions energy: -609.635 where: short stacking energy: -256.158 Base-Backbone interact. energy: -1.537 local terms energy: -270.610809 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -65.324 Dist. restrs. and SS energy: 1.761 (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: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -846.264241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.264241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.089298 (E_RNA) where: Base-Base interactions energy: -585.706 where: short stacking energy: -252.908 Base-Backbone interact. energy: 0.260 local terms energy: -261.643038 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -59.106 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -63.526 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -834.424741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.424741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.603742 (E_RNA) where: Base-Base interactions energy: -575.721 where: short stacking energy: -235.380 Base-Backbone interact. energy: -1.761 local terms energy: -257.122451 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -759.343025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.343025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.714128 (E_RNA) where: Base-Base interactions energy: -527.007 where: short stacking energy: -201.061 Base-Backbone interact. energy: -1.312 local terms energy: -232.395266 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -53.822 Dist. restrs. and SS energy: 1.371 (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: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1153.182191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.182191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.449425 (E_RNA) where: Base-Base interactions energy: -820.631 where: short stacking energy: -348.546 Base-Backbone interact. energy: -1.955 local terms energy: -330.863041 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -69.542 flat angles P-C4'-P energy: -54.236 tors. eta vs tors. theta energy: -95.471 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: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1096.591316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.591316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.319126 (E_RNA) where: Base-Base interactions energy: -770.976 where: short stacking energy: -335.161 Base-Backbone interact. energy: -1.497 local terms energy: -324.846382 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -64.302 flat angles C4'-P-C4' energy: -69.885 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -95.454 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: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1050.631846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.631846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.786214 (E_RNA) where: Base-Base interactions energy: -742.820 where: short stacking energy: -332.272 Base-Backbone interact. energy: -1.494 local terms energy: -306.472199 where: bonds (distance) C4'-P energy: -64.772 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -79.972 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1057.278246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.278246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.604433 (E_RNA) where: Base-Base interactions energy: -742.913 where: short stacking energy: -328.413 Base-Backbone interact. energy: -2.583 local terms energy: -312.108244 where: bonds (distance) C4'-P energy: -60.380 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -73.094 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -92.362 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: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1016.147206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.147206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.887507 (E_RNA) where: Base-Base interactions energy: -707.891 where: short stacking energy: -308.822 Base-Backbone interact. energy: -2.028 local terms energy: -306.968740 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -88.056 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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -923.485682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.485682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.494706 (E_RNA) where: Base-Base interactions energy: -652.171 where: short stacking energy: -263.998 Base-Backbone interact. energy: -0.565 local terms energy: -271.758591 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -66.042 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -72.869 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: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -918.970267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.970267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.800544 (E_RNA) where: Base-Base interactions energy: -638.650 where: short stacking energy: -268.435 Base-Backbone interact. energy: 1.247 local terms energy: -282.397804 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: -70.833 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -856.162925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.162925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.077437 (E_RNA) where: Base-Base interactions energy: -574.715 where: short stacking energy: -231.426 Base-Backbone interact. energy: 2.795 local terms energy: -285.158144 where: bonds (distance) C4'-P energy: -58.975 bonds (distance) P-C4' energy: -61.308 flat angles C4'-P-C4' energy: -65.548 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -62.633 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -801.241567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.241567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.948211 (E_RNA) where: Base-Base interactions energy: -562.978 where: short stacking energy: -234.508 Base-Backbone interact. energy: -1.608 local terms energy: -238.362214 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -63.163 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -800.381400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.381400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.328657 (E_RNA) where: Base-Base interactions energy: -548.212 where: short stacking energy: -222.277 Base-Backbone interact. energy: -1.089 local terms energy: -252.028149 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -57.527 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: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1138.711090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.711090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.878252 (E_RNA) where: Base-Base interactions energy: -787.600 where: short stacking energy: -340.835 Base-Backbone interact. energy: -2.252 local terms energy: -349.026154 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -78.847 flat angles P-C4'-P energy: -53.989 tors. eta vs tors. theta energy: -101.410 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1094.593039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.593039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.818710 (E_RNA) where: Base-Base interactions energy: -760.511 where: short stacking energy: -316.929 Base-Backbone interact. energy: -0.242 local terms energy: -334.065694 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -64.743 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -97.253 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1040.842272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.842272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.258675 (E_RNA) where: Base-Base interactions energy: -744.985 where: short stacking energy: -320.154 Base-Backbone interact. energy: -0.241 local terms energy: -296.033065 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -70.062 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -77.153 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1036.919440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.919440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.345496 (E_RNA) where: Base-Base interactions energy: -726.415 where: short stacking energy: -290.357 Base-Backbone interact. energy: -0.168 local terms energy: -310.762183 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -66.749 flat angles P-C4'-P energy: -52.932 tors. eta vs tors. theta energy: -84.630 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: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1005.811383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.811383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.680653 (E_RNA) where: Base-Base interactions energy: -713.730 where: short stacking energy: -303.212 Base-Backbone interact. energy: -2.148 local terms energy: -290.803188 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -68.750 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -84.591 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: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -905.099706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.099706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.930253 (E_RNA) where: Base-Base interactions energy: -650.557 where: short stacking energy: -280.997 Base-Backbone interact. energy: 0.870 local terms energy: -256.243368 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -66.081 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -899.055054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.055054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.755031 (E_RNA) where: Base-Base interactions energy: -620.688 where: short stacking energy: -263.071 Base-Backbone interact. energy: -0.014 local terms energy: -279.053085 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -76.440 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: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -862.345066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.345066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.453175 (E_RNA) where: Base-Base interactions energy: -598.776 where: short stacking energy: -243.886 Base-Backbone interact. energy: -1.863 local terms energy: -262.814729 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -60.018 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: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -790.143502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.143502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.224162 (E_RNA) where: Base-Base interactions energy: -535.423 where: short stacking energy: -230.143 Base-Backbone interact. energy: -1.469 local terms energy: -254.332309 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -58.404 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -787.340703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.340703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.532913 (E_RNA) where: Base-Base interactions energy: -538.765 where: short stacking energy: -217.287 Base-Backbone interact. energy: -1.020 local terms energy: -248.748111 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -56.116 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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1157.945681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.945681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.569831 (E_RNA) where: Base-Base interactions energy: -812.516 where: short stacking energy: -340.683 Base-Backbone interact. energy: -3.212 local terms energy: -342.841642 where: bonds (distance) C4'-P energy: -62.812 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -74.958 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -98.283 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1091.901544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.901544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.369575 (E_RNA) where: Base-Base interactions energy: -758.249 where: short stacking energy: -322.003 Base-Backbone interact. energy: -2.918 local terms energy: -331.202593 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -72.892 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -94.621 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: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1066.179163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.179163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.537556 (E_RNA) where: Base-Base interactions energy: -743.605 where: short stacking energy: -320.662 Base-Backbone interact. energy: 0.215 local terms energy: -323.146759 where: bonds (distance) C4'-P energy: -65.548 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -86.315 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: 270 Temperature: 1.050000 Total energy: -1031.150036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.150036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.815308 (E_RNA) where: Base-Base interactions energy: -717.541 where: short stacking energy: -299.202 Base-Backbone interact. energy: -0.565 local terms energy: -313.709388 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -69.374 flat angles C4'-P-C4' energy: -64.852 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -91.310 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1016.795628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.795628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.528747 (E_RNA) where: Base-Base interactions energy: -704.606 where: short stacking energy: -300.672 Base-Backbone interact. energy: 0.273 local terms energy: -313.196123 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -65.597 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -85.613 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: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -946.500570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.500570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.795725 (E_RNA) where: Base-Base interactions energy: -667.352 where: short stacking energy: -284.598 Base-Backbone interact. energy: 1.217 local terms energy: -280.660549 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -65.091 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -70.654 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: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -945.669582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.669582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.238831 (E_RNA) where: Base-Base interactions energy: -665.705 where: short stacking energy: -287.584 Base-Backbone interact. energy: 0.392 local terms energy: -281.925962 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -67.695 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -82.751 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: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -856.667193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.667193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.231654 (E_RNA) where: Base-Base interactions energy: -599.415 where: short stacking energy: -250.093 Base-Backbone interact. energy: 5.868 local terms energy: -264.684245 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -61.236 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -69.908 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -781.751742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.751742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.776676 (E_RNA) where: Base-Base interactions energy: -541.537 where: short stacking energy: -223.440 Base-Backbone interact. energy: 3.494 local terms energy: -244.733703 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -55.591 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -757.054377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.054377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.108397 (E_RNA) where: Base-Base interactions energy: -549.177 where: short stacking energy: -227.510 Base-Backbone interact. energy: 4.202 local terms energy: -214.132998 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1157.512057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.512057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.563194 (E_RNA) where: Base-Base interactions energy: -822.610 where: short stacking energy: -343.493 Base-Backbone interact. energy: -1.830 local terms energy: -333.122726 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -75.987 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -102.462 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1069.374774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.374774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.879790 (E_RNA) where: Base-Base interactions energy: -771.056 where: short stacking energy: -342.040 Base-Backbone interact. energy: 0.661 local terms energy: -299.485308 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -69.826 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -91.218 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1085.109131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.109131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.979631 (E_RNA) where: Base-Base interactions energy: -742.228 where: short stacking energy: -317.981 Base-Backbone interact. energy: 2.046 local terms energy: -345.798028 where: bonds (distance) C4'-P energy: -67.363 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -70.381 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -97.450 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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1015.924308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.924308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.008587 (E_RNA) where: Base-Base interactions energy: -692.172 where: short stacking energy: -298.571 Base-Backbone interact. energy: -0.932 local terms energy: -323.904152 where: bonds (distance) C4'-P energy: -65.957 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -50.122 tors. eta vs tors. theta energy: -85.423 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1007.937139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.937139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.201421 (E_RNA) where: Base-Base interactions energy: -712.867 where: short stacking energy: -292.654 Base-Backbone interact. energy: -1.508 local terms energy: -293.826426 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -79.830 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -956.301609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.301609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.267914 (E_RNA) where: Base-Base interactions energy: -675.074 where: short stacking energy: -309.609 Base-Backbone interact. energy: -4.184 local terms energy: -278.009892 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -66.148 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -82.159 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: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -927.281535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.281535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.582186 (E_RNA) where: Base-Base interactions energy: -648.703 where: short stacking energy: -278.645 Base-Backbone interact. energy: -0.092 local terms energy: -279.787579 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -72.137 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: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -897.198896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.198896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.834138 (E_RNA) where: Base-Base interactions energy: -620.440 where: short stacking energy: -269.187 Base-Backbone interact. energy: 3.880 local terms energy: -281.274127 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -82.313 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: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -812.021983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.021983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.751708 (E_RNA) where: Base-Base interactions energy: -573.742 where: short stacking energy: -236.841 Base-Backbone interact. energy: 0.472 local terms energy: -243.481874 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -57.988 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -763.947762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.947762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.249325 (E_RNA) where: Base-Base interactions energy: -529.829 where: short stacking energy: -231.130 Base-Backbone interact. energy: -0.907 local terms energy: -235.512698 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -57.478 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1144.590648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.590648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.133766 (E_RNA) where: Base-Base interactions energy: -797.042 where: short stacking energy: -321.649 Base-Backbone interact. energy: -2.540 local terms energy: -345.551115 where: bonds (distance) C4'-P energy: -61.573 bonds (distance) P-C4' energy: -61.098 flat angles C4'-P-C4' energy: -67.947 flat angles P-C4'-P energy: -54.679 tors. eta vs tors. theta energy: -100.254 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1092.997765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.997765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.434424 (E_RNA) where: Base-Base interactions energy: -749.875 where: short stacking energy: -328.735 Base-Backbone interact. energy: -0.917 local terms energy: -342.642541 where: bonds (distance) C4'-P energy: -67.731 bonds (distance) P-C4' energy: -61.533 flat angles C4'-P-C4' energy: -70.624 flat angles P-C4'-P energy: -52.185 tors. eta vs tors. theta energy: -90.570 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: 272 Temperature: 1.000000 Total energy: -1094.914773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.914773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.344170 (E_RNA) where: Base-Base interactions energy: -764.565 where: short stacking energy: -320.470 Base-Backbone interact. energy: -1.783 local terms energy: -328.995319 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -68.759 flat angles P-C4'-P energy: -55.991 tors. eta vs tors. theta energy: -93.418 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1046.399705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.399705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.117867 (E_RNA) where: Base-Base interactions energy: -728.725 where: short stacking energy: -322.789 Base-Backbone interact. energy: -0.783 local terms energy: -317.609542 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -74.033 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -92.300 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: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -988.518922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.518922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.980037 (E_RNA) where: Base-Base interactions energy: -693.150 where: short stacking energy: -286.600 Base-Backbone interact. energy: 2.021 local terms energy: -297.851553 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -73.453 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -78.278 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -954.914689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.914689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.790045 (E_RNA) where: Base-Base interactions energy: -666.961 where: short stacking energy: -278.692 Base-Backbone interact. energy: 0.499 local terms energy: -289.328160 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -74.493 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -76.791 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -927.357249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.357249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.345489 (E_RNA) where: Base-Base interactions energy: -659.860 where: short stacking energy: -288.095 Base-Backbone interact. energy: -1.087 local terms energy: -267.398669 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -67.124 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -79.141 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -850.393933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.393933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.302066 (E_RNA) where: Base-Base interactions energy: -590.566 where: short stacking energy: -237.383 Base-Backbone interact. energy: 6.184 local terms energy: -266.919951 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -772.518508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.518508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.569772 (E_RNA) where: Base-Base interactions energy: -553.488 where: short stacking energy: -219.400 Base-Backbone interact. energy: -1.249 local terms energy: -218.833344 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -58.575 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -804.460326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.460326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.255717 (E_RNA) where: Base-Base interactions energy: -576.470 where: short stacking energy: -253.626 Base-Backbone interact. energy: 2.858 local terms energy: -231.642756 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1138.339638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.339638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.598488 (E_RNA) where: Base-Base interactions energy: -787.497 where: short stacking energy: -341.599 Base-Backbone interact. energy: -4.671 local terms energy: -346.430777 where: bonds (distance) C4'-P energy: -65.264 bonds (distance) P-C4' energy: -57.659 flat angles C4'-P-C4' energy: -74.648 flat angles P-C4'-P energy: -51.309 tors. eta vs tors. theta energy: -97.550 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1093.465809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.465809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.022158 (E_RNA) where: Base-Base interactions energy: -762.315 where: short stacking energy: -319.088 Base-Backbone interact. energy: -1.336 local terms energy: -330.371062 where: bonds (distance) C4'-P energy: -69.704 bonds (distance) P-C4' energy: -60.906 flat angles C4'-P-C4' energy: -63.511 flat angles P-C4'-P energy: -47.380 tors. eta vs tors. theta energy: -88.869 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: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1082.331449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.331449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.412577 (E_RNA) where: Base-Base interactions energy: -753.110 where: short stacking energy: -330.376 Base-Backbone interact. energy: -1.174 local terms energy: -328.127926 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -71.506 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -91.093 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1049.259144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.259144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.945327 (E_RNA) where: Base-Base interactions energy: -733.769 where: short stacking energy: -327.078 Base-Backbone interact. energy: -2.226 local terms energy: -313.950242 where: bonds (distance) C4'-P energy: -61.292 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -91.622 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: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1009.880564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.880564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.802408 (E_RNA) where: Base-Base interactions energy: -696.805 where: short stacking energy: -301.851 Base-Backbone interact. energy: -3.533 local terms energy: -310.464209 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -66.518 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -85.214 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -985.927515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.927515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.668936 (E_RNA) where: Base-Base interactions energy: -693.938 where: short stacking energy: -301.459 Base-Backbone interact. energy: 0.450 local terms energy: -293.181201 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -46.809 tors. eta vs tors. theta energy: -90.270 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -920.790556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.790556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.434257 (E_RNA) where: Base-Base interactions energy: -643.559 where: short stacking energy: -269.169 Base-Backbone interact. energy: -2.201 local terms energy: -276.674217 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -72.611 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: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -850.771667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.771667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.079815 (E_RNA) where: Base-Base interactions energy: -590.376 where: short stacking energy: -234.696 Base-Backbone interact. energy: -2.124 local terms energy: -259.579448 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -65.374 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: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -775.721839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.721839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.326822 (E_RNA) where: Base-Base interactions energy: -515.759 where: short stacking energy: -208.475 Base-Backbone interact. energy: -3.074 local terms energy: -259.493789 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -63.398 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -43.901 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: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -793.323329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.323329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.739336 (E_RNA) where: Base-Base interactions energy: -549.777 where: short stacking energy: -216.900 Base-Backbone interact. energy: 1.048 local terms energy: -246.010846 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -57.457 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -67.006 Dist. restrs. and SS energy: 1.416 (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: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1146.778315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.778315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.417639 (E_RNA) where: Base-Base interactions energy: -797.579 where: short stacking energy: -340.259 Base-Backbone interact. energy: -3.647 local terms energy: -346.191600 where: bonds (distance) C4'-P energy: -59.281 bonds (distance) P-C4' energy: -66.887 flat angles C4'-P-C4' energy: -70.660 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -101.084 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: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1085.898256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.898256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.246587 (E_RNA) where: Base-Base interactions energy: -752.678 where: short stacking energy: -332.042 Base-Backbone interact. energy: -1.546 local terms energy: -332.022021 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -68.482 flat angles P-C4'-P energy: -47.481 tors. eta vs tors. theta energy: -98.018 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1063.229906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.229906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.543164 (E_RNA) where: Base-Base interactions energy: -739.172 where: short stacking energy: -326.625 Base-Backbone interact. energy: -0.228 local terms energy: -324.143520 where: bonds (distance) C4'-P energy: -60.148 bonds (distance) P-C4' energy: -57.805 flat angles C4'-P-C4' energy: -66.811 flat angles P-C4'-P energy: -48.644 tors. eta vs tors. theta energy: -90.736 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: 274 Temperature: 1.050000 Total energy: -1010.771978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.771978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.033134 (E_RNA) where: Base-Base interactions energy: -687.211 where: short stacking energy: -303.242 Base-Backbone interact. energy: -1.170 local terms energy: -322.652036 where: bonds (distance) C4'-P energy: -56.349 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -71.305 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -83.252 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1017.741488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.741488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.431027 (E_RNA) where: Base-Base interactions energy: -722.865 where: short stacking energy: -307.509 Base-Backbone interact. energy: 2.427 local terms energy: -297.992689 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -96.794 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: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -978.529470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.529470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.717709 (E_RNA) where: Base-Base interactions energy: -685.195 where: short stacking energy: -284.295 Base-Backbone interact. energy: -1.368 local terms energy: -294.154694 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -61.394 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -86.334 Dist. restrs. and SS energy: 2.188 (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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -934.685985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.685985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.985244 (E_RNA) where: Base-Base interactions energy: -629.247 where: short stacking energy: -264.791 Base-Backbone interact. energy: -1.822 local terms energy: -304.916419 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -83.665 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -859.644910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.644910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.575908 (E_RNA) where: Base-Base interactions energy: -601.226 where: short stacking energy: -256.964 Base-Backbone interact. energy: -0.818 local terms energy: -258.532536 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -63.024 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: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -845.314907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.314907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.116522 (E_RNA) where: Base-Base interactions energy: -576.155 where: short stacking energy: -251.479 Base-Backbone interact. energy: 0.119 local terms energy: -270.081097 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -799.080539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.080539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.647990 (E_RNA) where: Base-Base interactions energy: -565.677 where: short stacking energy: -240.873 Base-Backbone interact. energy: -1.254 local terms energy: -232.716838 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -65.398 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1136.512154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.512154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.231716 (E_RNA) where: Base-Base interactions energy: -784.918 where: short stacking energy: -340.269 Base-Backbone interact. energy: -1.499 local terms energy: -350.814670 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -73.395 flat angles P-C4'-P energy: -55.588 tors. eta vs tors. theta energy: -97.581 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1078.090372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.090372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.774799 (E_RNA) where: Base-Base interactions energy: -758.978 where: short stacking energy: -323.118 Base-Backbone interact. energy: -1.296 local terms energy: -318.500769 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -66.039 flat angles P-C4'-P energy: -54.029 tors. eta vs tors. theta energy: -88.751 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: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1050.856335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.856335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.009533 (E_RNA) where: Base-Base interactions energy: -739.439 where: short stacking energy: -324.614 Base-Backbone interact. energy: -1.379 local terms energy: -310.191189 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -63.874 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -89.718 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1044.790743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.790743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.278607 (E_RNA) where: Base-Base interactions energy: -730.239 where: short stacking energy: -310.012 Base-Backbone interact. energy: -2.247 local terms energy: -312.792868 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -64.238 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -88.280 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1005.972886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.972886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.549931 (E_RNA) where: Base-Base interactions energy: -697.553 where: short stacking energy: -292.770 Base-Backbone interact. energy: -1.778 local terms energy: -307.218271 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -69.356 flat angles C4'-P-C4' energy: -65.325 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -89.743 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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -962.901419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.901419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.661866 (E_RNA) where: Base-Base interactions energy: -650.047 where: short stacking energy: -285.905 Base-Backbone interact. energy: 1.281 local terms energy: -314.896502 where: bonds (distance) C4'-P energy: -64.945 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -65.163 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -78.309 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -953.083109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.083109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.579956 (E_RNA) where: Base-Base interactions energy: -662.625 where: short stacking energy: -293.259 Base-Backbone interact. energy: -2.469 local terms energy: -288.485622 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -69.557 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -90.129 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -864.767959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.767959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.946111 (E_RNA) where: Base-Base interactions energy: -586.277 where: short stacking energy: -245.160 Base-Backbone interact. energy: 0.044 local terms energy: -279.712997 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -45.988 tors. eta vs tors. theta energy: -68.983 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -833.379508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.379508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.235775 (E_RNA) where: Base-Base interactions energy: -591.960 where: short stacking energy: -240.032 Base-Backbone interact. energy: -0.849 local terms energy: -241.426592 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -65.552 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: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -804.825943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.825943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.949715 (E_RNA) where: Base-Base interactions energy: -566.270 where: short stacking energy: -240.891 Base-Backbone interact. energy: 0.075 local terms energy: -240.754242 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1135.448641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.448641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.100588 (E_RNA) where: Base-Base interactions energy: -797.310 where: short stacking energy: -351.125 Base-Backbone interact. energy: -2.351 local terms energy: -336.439898 where: bonds (distance) C4'-P energy: -63.946 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -67.936 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -101.069 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1077.473366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.473366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.617467 (E_RNA) where: Base-Base interactions energy: -749.665 where: short stacking energy: -333.707 Base-Backbone interact. energy: -1.248 local terms energy: -327.704329 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -70.242 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -95.501 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1054.881759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.881759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.324427 (E_RNA) where: Base-Base interactions energy: -731.074 where: short stacking energy: -312.656 Base-Backbone interact. energy: -1.529 local terms energy: -322.721783 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -68.899 flat angles C4'-P-C4' energy: -68.648 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -93.067 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1056.244351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.244351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.237416 (E_RNA) where: Base-Base interactions energy: -735.452 where: short stacking energy: -314.292 Base-Backbone interact. energy: -2.288 local terms energy: -319.497671 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -70.426 flat angles P-C4'-P energy: -48.723 tors. eta vs tors. theta energy: -86.415 Dist. restrs. and SS energy: 0.993 (S_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: 276 Temperature: 1.100000 Total energy: -1000.494173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.494173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.265267 (E_RNA) where: Base-Base interactions energy: -679.424 where: short stacking energy: -304.135 Base-Backbone interact. energy: -1.429 local terms energy: -320.412924 where: bonds (distance) C4'-P energy: -62.121 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -67.216 flat angles P-C4'-P energy: -49.176 tors. eta vs tors. theta energy: -86.712 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -960.688229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.688229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.692514 (E_RNA) where: Base-Base interactions energy: -670.945 where: short stacking energy: -286.059 Base-Backbone interact. energy: -2.011 local terms energy: -292.736765 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -76.769 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -911.602549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.602549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.572441 (E_RNA) where: Base-Base interactions energy: -645.921 where: short stacking energy: -265.068 Base-Backbone interact. energy: -2.048 local terms energy: -265.603059 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: 1.970 (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: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -852.160207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.160207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.403370 (E_RNA) where: Base-Base interactions energy: -587.814 where: short stacking energy: -261.671 Base-Backbone interact. energy: -0.542 local terms energy: -265.047785 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -70.204 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -829.539048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.539048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.719625 (E_RNA) where: Base-Base interactions energy: -579.874 where: short stacking energy: -246.343 Base-Backbone interact. energy: -1.861 local terms energy: -250.984835 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -787.117958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.117958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.789773 (E_RNA) where: Base-Base interactions energy: -540.807 where: short stacking energy: -222.811 Base-Backbone interact. energy: -0.788 local terms energy: -248.195109 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -67.673 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1145.224888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.224888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.366324 (E_RNA) where: Base-Base interactions energy: -813.547 where: short stacking energy: -335.445 Base-Backbone interact. energy: -3.163 local terms energy: -328.655903 where: bonds (distance) C4'-P energy: -62.258 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -68.246 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -96.719 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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1083.320828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.320828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.553933 (E_RNA) where: Base-Base interactions energy: -741.351 where: short stacking energy: -335.839 Base-Backbone interact. energy: -1.945 local terms energy: -340.257918 where: bonds (distance) C4'-P energy: -67.673 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -97.293 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1062.313436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.313436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.587214 (E_RNA) where: Base-Base interactions energy: -739.002 where: short stacking energy: -330.094 Base-Backbone interact. energy: -1.243 local terms energy: -322.342049 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -58.187 flat angles C4'-P-C4' energy: -66.404 flat angles P-C4'-P energy: -51.597 tors. eta vs tors. theta energy: -93.177 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: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1052.278645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.278645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.324779 (E_RNA) where: Base-Base interactions energy: -738.745 where: short stacking energy: -324.466 Base-Backbone interact. energy: -2.570 local terms energy: -312.009698 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -66.646 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -89.000 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1004.136549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.136549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.834008 (E_RNA) where: Base-Base interactions energy: -690.641 where: short stacking energy: -310.796 Base-Backbone interact. energy: -2.029 local terms energy: -313.163977 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -62.141 flat angles C4'-P-C4' energy: -62.706 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -87.128 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -992.703862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.703862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.671895 (E_RNA) where: Base-Base interactions energy: -699.641 where: short stacking energy: -314.126 Base-Backbone interact. energy: 1.994 local terms energy: -296.024639 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -47.435 tors. eta vs tors. theta energy: -83.361 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: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -965.286780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.286780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.737102 (E_RNA) where: Base-Base interactions energy: -672.597 where: short stacking energy: -290.963 Base-Backbone interact. energy: -0.946 local terms energy: -295.194050 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -63.949 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -89.270 Dist. restrs. and SS energy: 3.450 (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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -873.714069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.714069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.829993 (E_RNA) where: Base-Base interactions energy: -591.352 where: short stacking energy: -261.938 Base-Backbone interact. energy: -0.742 local terms energy: -282.735582 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -59.560 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -824.533950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.533950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.989240 (E_RNA) where: Base-Base interactions energy: -544.422 where: short stacking energy: -233.277 Base-Backbone interact. energy: -0.746 local terms energy: -280.821526 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -64.464 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: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -799.221172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.221172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.339261 (E_RNA) where: Base-Base interactions energy: -561.339 where: short stacking energy: -236.963 Base-Backbone interact. energy: 0.100 local terms energy: -240.100387 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -75.720 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1132.675665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.675665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.092799 (E_RNA) where: Base-Base interactions energy: -803.667 where: short stacking energy: -338.970 Base-Backbone interact. energy: -1.231 local terms energy: -328.195200 where: bonds (distance) C4'-P energy: -60.249 bonds (distance) P-C4' energy: -61.715 flat angles C4'-P-C4' energy: -68.116 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -93.483 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1111.749556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.749556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.606042 (E_RNA) where: Base-Base interactions energy: -759.892 where: short stacking energy: -342.988 Base-Backbone interact. energy: -0.801 local terms energy: -351.912528 where: bonds (distance) C4'-P energy: -72.155 bonds (distance) P-C4' energy: -59.801 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -100.262 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: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1063.993412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.993412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.531944 (E_RNA) where: Base-Base interactions energy: -751.625 where: short stacking energy: -302.750 Base-Backbone interact. energy: -1.387 local terms energy: -311.519982 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -66.551 flat angles P-C4'-P energy: -47.259 tors. eta vs tors. theta energy: -84.266 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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1043.835186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.835186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.364393 (E_RNA) where: Base-Base interactions energy: -752.543 where: short stacking energy: -324.730 Base-Backbone interact. energy: 0.359 local terms energy: -292.180630 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -63.279 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -93.947 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -982.775261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.775261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.085227 (E_RNA) where: Base-Base interactions energy: -687.561 where: short stacking energy: -297.606 Base-Backbone interact. energy: -3.537 local terms energy: -291.987222 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -81.539 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -982.568340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.568340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.407626 (E_RNA) where: Base-Base interactions energy: -681.857 where: short stacking energy: -293.761 Base-Backbone interact. energy: -0.053 local terms energy: -301.497693 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -62.622 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -87.645 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: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -926.743945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.743945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.297581 (E_RNA) where: Base-Base interactions energy: -637.323 where: short stacking energy: -268.252 Base-Backbone interact. energy: -1.880 local terms energy: -288.094146 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -63.222 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -69.890 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -885.264906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.264906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.797260 (E_RNA) where: Base-Base interactions energy: -618.246 where: short stacking energy: -273.395 Base-Backbone interact. energy: -0.645 local terms energy: -266.906239 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -72.223 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -819.711674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.711674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.251638 (E_RNA) where: Base-Base interactions energy: -565.746 where: short stacking energy: -229.038 Base-Backbone interact. energy: 4.548 local terms energy: -259.053892 where: bonds (distance) C4'-P energy: -56.836 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -65.127 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -801.671977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.671977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.603395 (E_RNA) where: Base-Base interactions energy: -544.469 where: short stacking energy: -219.983 Base-Backbone interact. energy: -1.653 local terms energy: -256.481990 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -58.040 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: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1124.781657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.781657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.640468 (E_RNA) where: Base-Base interactions energy: -775.046 where: short stacking energy: -324.890 Base-Backbone interact. energy: -1.676 local terms energy: -348.919206 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -76.368 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -102.107 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1077.122979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.122979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.731246 (E_RNA) where: Base-Base interactions energy: -754.396 where: short stacking energy: -334.609 Base-Backbone interact. energy: -3.627 local terms energy: -319.708360 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -59.072 flat angles C4'-P-C4' energy: -70.361 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -94.783 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1092.275915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.275915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.478394 (E_RNA) where: Base-Base interactions energy: -776.964 where: short stacking energy: -340.640 Base-Backbone interact. energy: -0.477 local terms energy: -315.037118 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -70.280 flat angles P-C4'-P energy: -46.140 tors. eta vs tors. theta energy: -87.962 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: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -997.797108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.797108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.416094 (E_RNA) where: Base-Base interactions energy: -686.163 where: short stacking energy: -290.718 Base-Backbone interact. energy: -0.634 local terms energy: -311.619629 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -66.347 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -81.223 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: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -997.099439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.099439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.585916 (E_RNA) where: Base-Base interactions energy: -699.492 where: short stacking energy: -307.527 Base-Backbone interact. energy: -2.543 local terms energy: -295.550370 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -86.193 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: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -979.529759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.529759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.031439 (E_RNA) where: Base-Base interactions energy: -685.812 where: short stacking energy: -288.006 Base-Backbone interact. energy: 0.207 local terms energy: -294.426660 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -88.398 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: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -941.640039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.640039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.686054 (E_RNA) where: Base-Base interactions energy: -649.613 where: short stacking energy: -288.670 Base-Backbone interact. energy: -0.562 local terms energy: -292.510399 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -43.598 tors. eta vs tors. theta energy: -83.433 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -874.410483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.410483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.495783 (E_RNA) where: Base-Base interactions energy: -593.075 where: short stacking energy: -259.245 Base-Backbone interact. energy: -1.191 local terms energy: -282.230234 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -780.919569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.919569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.685989 (E_RNA) where: Base-Base interactions energy: -541.749 where: short stacking energy: -209.897 Base-Backbone interact. energy: -0.788 local terms energy: -239.148983 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -48.409 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: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -810.287359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.287359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.707441 (E_RNA) where: Base-Base interactions energy: -558.312 where: short stacking energy: -237.440 Base-Backbone interact. energy: 0.750 local terms energy: -254.145175 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -58.959 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1131.552503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.552503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.185654 (E_RNA) where: Base-Base interactions energy: -792.644 where: short stacking energy: -336.017 Base-Backbone interact. energy: -1.820 local terms energy: -338.721215 where: bonds (distance) C4'-P energy: -58.204 bonds (distance) P-C4' energy: -67.448 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -92.652 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: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1089.102226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.102226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.637585 (E_RNA) where: Base-Base interactions energy: -753.211 where: short stacking energy: -332.988 Base-Backbone interact. energy: -2.208 local terms energy: -334.218015 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -67.199 flat angles C4'-P-C4' energy: -60.832 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -98.403 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1072.061104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.061104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.811689 (E_RNA) where: Base-Base interactions energy: -756.707 where: short stacking energy: -323.068 Base-Backbone interact. energy: -2.998 local terms energy: -313.106788 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -50.651 tors. eta vs tors. theta energy: -90.771 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1004.745232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.745232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.246243 (E_RNA) where: Base-Base interactions energy: -694.819 where: short stacking energy: -288.340 Base-Backbone interact. energy: 4.055 local terms energy: -314.482614 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -68.305 flat angles P-C4'-P energy: -50.858 tors. eta vs tors. theta energy: -81.793 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: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1002.201848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.201848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.286533 (E_RNA) where: Base-Base interactions energy: -682.847 where: short stacking energy: -291.964 Base-Backbone interact. energy: -1.600 local terms energy: -319.838882 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -63.248 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -92.561 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -986.882145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.882145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.604952 (E_RNA) where: Base-Base interactions energy: -677.181 where: short stacking energy: -285.669 Base-Backbone interact. energy: -2.141 local terms energy: -310.282591 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -63.714 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -85.123 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -958.692800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.692800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.271005 (E_RNA) where: Base-Base interactions energy: -681.666 where: short stacking energy: -307.424 Base-Backbone interact. energy: 4.692 local terms energy: -282.297516 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -66.016 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -82.842 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: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -829.531297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.531297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.723587 (E_RNA) where: Base-Base interactions energy: -573.458 where: short stacking energy: -234.925 Base-Backbone interact. energy: 2.252 local terms energy: -258.518065 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -815.120634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.120634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.024735 (E_RNA) where: Base-Base interactions energy: -564.153 where: short stacking energy: -249.473 Base-Backbone interact. energy: 0.668 local terms energy: -252.539649 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -73.386 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -781.273176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.273176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.453270 (E_RNA) where: Base-Base interactions energy: -533.218 where: short stacking energy: -240.648 Base-Backbone interact. energy: 1.063 local terms energy: -251.297707 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1126.572516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.572516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.038865 (E_RNA) where: Base-Base interactions energy: -799.531 where: short stacking energy: -336.919 Base-Backbone interact. energy: -1.910 local terms energy: -325.597058 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -70.084 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -96.876 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1098.619351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.619351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.620205 (E_RNA) where: Base-Base interactions energy: -769.501 where: short stacking energy: -336.125 Base-Backbone interact. energy: -0.284 local terms energy: -329.834606 where: bonds (distance) C4'-P energy: -61.019 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -70.393 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -95.409 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1071.819786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.819786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.151241 (E_RNA) where: Base-Base interactions energy: -750.928 where: short stacking energy: -319.539 Base-Backbone interact. energy: 0.370 local terms energy: -321.593932 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -65.308 flat angles C4'-P-C4' energy: -70.332 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -88.136 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1039.176583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.176583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.068274 (E_RNA) where: Base-Base interactions energy: -726.528 where: short stacking energy: -317.349 Base-Backbone interact. energy: 2.062 local terms energy: -315.602232 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -64.925 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -92.960 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1020.670441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.670441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.525737 (E_RNA) where: Base-Base interactions energy: -711.578 where: short stacking energy: -298.616 Base-Backbone interact. energy: 0.685 local terms energy: -310.633011 where: bonds (distance) C4'-P energy: -59.373 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -70.515 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -89.935 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -978.026580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.026580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.486292 (E_RNA) where: Base-Base interactions energy: -681.201 where: short stacking energy: -297.182 Base-Backbone interact. energy: 0.383 local terms energy: -297.667662 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -81.770 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -932.780943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.780943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.856546 (E_RNA) where: Base-Base interactions energy: -658.764 where: short stacking energy: -274.329 Base-Backbone interact. energy: -0.003 local terms energy: -276.089561 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -79.601 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -825.938388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.938388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.411189 (E_RNA) where: Base-Base interactions energy: -571.842 where: short stacking energy: -248.321 Base-Backbone interact. energy: 4.255 local terms energy: -258.823892 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -71.516 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: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -792.088646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.088646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.424907 (E_RNA) where: Base-Base interactions energy: -557.213 where: short stacking energy: -246.166 Base-Backbone interact. energy: -1.677 local terms energy: -236.534477 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -61.717 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -55.593 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -800.835163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.835163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.724069 (E_RNA) where: Base-Base interactions energy: -575.870 where: short stacking energy: -237.764 Base-Backbone interact. energy: 7.722 local terms energy: -233.576608 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -67.813 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1122.385402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.385402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.104421 (E_RNA) where: Base-Base interactions energy: -786.333 where: short stacking energy: -344.008 Base-Backbone interact. energy: -0.507 local terms energy: -336.264368 where: bonds (distance) C4'-P energy: -59.174 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -65.919 flat angles P-C4'-P energy: -46.983 tors. eta vs tors. theta energy: -100.112 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: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1086.981305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.981305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.589979 (E_RNA) where: Base-Base interactions energy: -762.405 where: short stacking energy: -328.111 Base-Backbone interact. energy: -1.416 local terms energy: -323.769082 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -61.833 flat angles P-C4'-P energy: -46.925 tors. eta vs tors. theta energy: -95.584 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1055.386459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.386459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.020764 (E_RNA) where: Base-Base interactions energy: -740.231 where: short stacking energy: -318.380 Base-Backbone interact. energy: -0.658 local terms energy: -315.131357 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -62.105 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -50.618 tors. eta vs tors. theta energy: -91.706 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: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1021.659890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.659890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.398788 (E_RNA) where: Base-Base interactions energy: -703.126 where: short stacking energy: -291.763 Base-Backbone interact. energy: -2.796 local terms energy: -316.476855 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -70.128 flat angles P-C4'-P energy: -51.913 tors. eta vs tors. theta energy: -86.176 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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1008.855034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.855034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.563892 (E_RNA) where: Base-Base interactions energy: -721.337 where: short stacking energy: -304.177 Base-Backbone interact. energy: 5.381 local terms energy: -295.607856 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -59.705 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -84.270 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -949.269832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.269832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.976157 (E_RNA) where: Base-Base interactions energy: -661.920 where: short stacking energy: -280.460 Base-Backbone interact. energy: 0.141 local terms energy: -288.197410 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -84.177 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -954.267902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.267902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.778250 (E_RNA) where: Base-Base interactions energy: -663.720 where: short stacking energy: -293.941 Base-Backbone interact. energy: 1.013 local terms energy: -293.071226 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -60.971 flat angles C4'-P-C4' energy: -64.932 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -88.302 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: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -866.484979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.484979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.981172 (E_RNA) where: Base-Base interactions energy: -593.789 where: short stacking energy: -247.367 Base-Backbone interact. energy: 0.672 local terms energy: -275.863990 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -63.248 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -67.904 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -819.032265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.032265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.739696 (E_RNA) where: Base-Base interactions energy: -574.844 where: short stacking energy: -235.371 Base-Backbone interact. energy: -1.491 local terms energy: -244.405120 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -866.854824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.854824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.385041 (E_RNA) where: Base-Base interactions energy: -586.597 where: short stacking energy: -245.868 Base-Backbone interact. energy: -1.565 local terms energy: -279.223077 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -68.746 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: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1147.845731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.845731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.052594 (E_RNA) where: Base-Base interactions energy: -815.134 where: short stacking energy: -349.459 Base-Backbone interact. energy: 0.001 local terms energy: -332.920285 where: bonds (distance) C4'-P energy: -63.586 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -72.440 flat angles P-C4'-P energy: -49.271 tors. eta vs tors. theta energy: -96.436 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1089.172930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.172930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.980909 (E_RNA) where: Base-Base interactions energy: -766.702 where: short stacking energy: -320.718 Base-Backbone interact. energy: -1.250 local terms energy: -322.028258 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -64.161 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -46.581 tors. eta vs tors. theta energy: -98.694 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1060.263037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.263037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.722147 (E_RNA) where: Base-Base interactions energy: -753.941 where: short stacking energy: -307.956 Base-Backbone interact. energy: -1.154 local terms energy: -305.627228 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -69.660 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -84.360 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: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1047.306691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.306691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.259642 (E_RNA) where: Base-Base interactions energy: -731.877 where: short stacking energy: -311.869 Base-Backbone interact. energy: -1.354 local terms energy: -315.029452 where: bonds (distance) C4'-P energy: -61.404 bonds (distance) P-C4' energy: -60.368 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -85.476 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: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -988.840936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.840936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.925680 (E_RNA) where: Base-Base interactions energy: -696.249 where: short stacking energy: -298.813 Base-Backbone interact. energy: -0.503 local terms energy: -293.174463 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -88.648 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -950.752921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.752921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.856917 (E_RNA) where: Base-Base interactions energy: -662.014 where: short stacking energy: -295.994 Base-Backbone interact. energy: -1.487 local terms energy: -290.356075 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -67.130 flat angles P-C4'-P energy: -46.928 tors. eta vs tors. theta energy: -78.039 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: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -924.383725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.383725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.715319 (E_RNA) where: Base-Base interactions energy: -636.454 where: short stacking energy: -256.604 Base-Backbone interact. energy: 0.712 local terms energy: -288.973238 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -64.794 flat angles C4'-P-C4' energy: -67.641 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -71.198 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -841.768328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.768328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.681477 (E_RNA) where: Base-Base interactions energy: -595.099 where: short stacking energy: -259.387 Base-Backbone interact. energy: -1.983 local terms energy: -245.599298 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -56.876 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -65.919 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -822.438007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.438007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.176898 (E_RNA) where: Base-Base interactions energy: -556.610 where: short stacking energy: -227.062 Base-Backbone interact. energy: -0.128 local terms energy: -268.438122 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -61.808 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -66.732 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -794.889652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.889652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.258379 (E_RNA) where: Base-Base interactions energy: -543.934 where: short stacking energy: -230.732 Base-Backbone interact. energy: -1.330 local terms energy: -252.995069 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -61.379 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1132.605977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.605977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.037093 (E_RNA) where: Base-Base interactions energy: -792.893 where: short stacking energy: -354.682 Base-Backbone interact. energy: 2.251 local terms energy: -342.395650 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -61.434 flat angles C4'-P-C4' energy: -72.942 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -101.732 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1118.425491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.425491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.624430 (E_RNA) where: Base-Base interactions energy: -782.112 where: short stacking energy: -357.999 Base-Backbone interact. energy: -0.844 local terms energy: -335.669041 where: bonds (distance) C4'-P energy: -59.943 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -50.843 tors. eta vs tors. theta energy: -102.989 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1074.098614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.098614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.960021 (E_RNA) where: Base-Base interactions energy: -750.903 where: short stacking energy: -309.276 Base-Backbone interact. energy: -1.659 local terms energy: -322.398937 where: bonds (distance) C4'-P energy: -62.853 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -87.441 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: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1047.654654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.654654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.770099 (E_RNA) where: Base-Base interactions energy: -740.492 where: short stacking energy: -311.354 Base-Backbone interact. energy: -1.355 local terms energy: -306.922909 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -58.987 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -88.123 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -973.183314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.183314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.175146 (E_RNA) where: Base-Base interactions energy: -690.374 where: short stacking energy: -292.286 Base-Backbone interact. energy: -0.923 local terms energy: -282.878263 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -83.634 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: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -935.745503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.745503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.051381 (E_RNA) where: Base-Base interactions energy: -659.561 where: short stacking energy: -257.685 Base-Backbone interact. energy: 0.304 local terms energy: -280.794554 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -66.345 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -928.631925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.631925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.799378 (E_RNA) where: Base-Base interactions energy: -643.939 where: short stacking energy: -260.506 Base-Backbone interact. energy: -1.153 local terms energy: -286.707618 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -63.405 flat angles C4'-P-C4' energy: -69.385 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -814.874607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.874607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.184336 (E_RNA) where: Base-Base interactions energy: -557.621 where: short stacking energy: -247.064 Base-Backbone interact. energy: -1.382 local terms energy: -260.181742 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -66.286 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -805.180329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.180329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.640333 (E_RNA) where: Base-Base interactions energy: -547.763 where: short stacking energy: -222.545 Base-Backbone interact. energy: -2.064 local terms energy: -256.813214 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -52.310 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -803.992562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.992562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.769234 (E_RNA) where: Base-Base interactions energy: -565.928 where: short stacking energy: -236.774 Base-Backbone interact. energy: -0.839 local terms energy: -238.001655 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -58.838 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: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1129.143781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.143781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.805726 (E_RNA) where: Base-Base interactions energy: -780.478 where: short stacking energy: -338.541 Base-Backbone interact. energy: -2.997 local terms energy: -347.330871 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -64.894 flat angles C4'-P-C4' energy: -68.572 flat angles P-C4'-P energy: -50.192 tors. eta vs tors. theta energy: -102.890 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1112.757596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.757596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.541141 (E_RNA) where: Base-Base interactions energy: -789.246 where: short stacking energy: -333.276 Base-Backbone interact. energy: -4.298 local terms energy: -319.997932 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -72.040 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -89.740 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: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1086.238438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.238438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.877545 (E_RNA) where: Base-Base interactions energy: -760.926 where: short stacking energy: -338.792 Base-Backbone interact. energy: -2.243 local terms energy: -323.709046 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -68.050 flat angles P-C4'-P energy: -46.667 tors. eta vs tors. theta energy: -96.566 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: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1019.276365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.276365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.654385 (E_RNA) where: Base-Base interactions energy: -710.015 where: short stacking energy: -309.188 Base-Backbone interact. energy: -0.041 local terms energy: -309.598063 where: bonds (distance) C4'-P energy: -63.230 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -93.400 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: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1012.762212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.762212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.574426 (E_RNA) where: Base-Base interactions energy: -706.506 where: short stacking energy: -289.602 Base-Backbone interact. energy: -1.039 local terms energy: -306.029185 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -70.330 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -84.297 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -972.141583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.141583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.299274 (E_RNA) where: Base-Base interactions energy: -698.370 where: short stacking energy: -296.719 Base-Backbone interact. energy: -0.091 local terms energy: -275.838014 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -75.823 Dist. restrs. and SS energy: 2.158 (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: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -952.439950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.439950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.360352 (E_RNA) where: Base-Base interactions energy: -663.625 where: short stacking energy: -296.645 Base-Backbone interact. energy: -0.247 local terms energy: -289.489329 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -67.654 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -81.825 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -848.786507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.786507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.688842 (E_RNA) where: Base-Base interactions energy: -576.915 where: short stacking energy: -254.776 Base-Backbone interact. energy: -1.249 local terms energy: -273.525588 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -76.425 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: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -788.439082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.439082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.734499 (E_RNA) where: Base-Base interactions energy: -548.250 where: short stacking energy: -224.206 Base-Backbone interact. energy: -1.718 local terms energy: -238.766543 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -65.052 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -772.793576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.793576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.109983 (E_RNA) where: Base-Base interactions energy: -515.025 where: short stacking energy: -200.434 Base-Backbone interact. energy: 3.873 local terms energy: -262.958303 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -55.522 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1131.333832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.333832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.675388 (E_RNA) where: Base-Base interactions energy: -811.149 where: short stacking energy: -337.205 Base-Backbone interact. energy: -0.439 local terms energy: -320.087467 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -64.250 flat angles C4'-P-C4' energy: -69.455 flat angles P-C4'-P energy: -46.793 tors. eta vs tors. theta energy: -85.046 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1119.387034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.387034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.923576 (E_RNA) where: Base-Base interactions energy: -782.260 where: short stacking energy: -339.885 Base-Backbone interact. energy: 1.569 local terms energy: -339.232962 where: bonds (distance) C4'-P energy: -62.591 bonds (distance) P-C4' energy: -67.449 flat angles C4'-P-C4' energy: -65.015 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -103.784 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1088.705478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.705478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.107312 (E_RNA) where: Base-Base interactions energy: -746.310 where: short stacking energy: -325.199 Base-Backbone interact. energy: -0.890 local terms energy: -341.907879 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -75.414 flat angles P-C4'-P energy: -52.389 tors. eta vs tors. theta energy: -98.256 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1019.205143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.205143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.736502 (E_RNA) where: Base-Base interactions energy: -707.330 where: short stacking energy: -313.502 Base-Backbone interact. energy: -2.991 local terms energy: -309.415488 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -89.446 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: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -992.692828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.692828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.369485 (E_RNA) where: Base-Base interactions energy: -691.241 where: short stacking energy: -282.411 Base-Backbone interact. energy: -2.025 local terms energy: -300.104219 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -61.587 flat angles C4'-P-C4' energy: -67.469 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -86.081 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -986.699874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.699874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.634786 (E_RNA) where: Base-Base interactions energy: -685.852 where: short stacking energy: -297.151 Base-Backbone interact. energy: -1.257 local terms energy: -300.526102 where: bonds (distance) C4'-P energy: -61.420 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -65.341 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -88.277 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: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -928.379477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.379477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.155311 (E_RNA) where: Base-Base interactions energy: -642.815 where: short stacking energy: -276.036 Base-Backbone interact. energy: 0.474 local terms energy: -286.813427 where: bonds (distance) C4'-P energy: -60.365 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -81.543 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -887.197421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.197421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.893158 (E_RNA) where: Base-Base interactions energy: -608.189 where: short stacking energy: -263.144 Base-Backbone interact. energy: 5.814 local terms energy: -286.517691 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -48.217 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -784.045583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.045583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.832569 (E_RNA) where: Base-Base interactions energy: -541.582 where: short stacking energy: -222.655 Base-Backbone interact. energy: -2.347 local terms energy: -241.902945 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -59.581 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -787.125715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.125715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.277797 (E_RNA) where: Base-Base interactions energy: -571.784 where: short stacking energy: -241.819 Base-Backbone interact. energy: 6.767 local terms energy: -225.260645 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -56.227 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: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1126.101615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.101615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.439652 (E_RNA) where: Base-Base interactions energy: -798.195 where: short stacking energy: -337.591 Base-Backbone interact. energy: -1.008 local terms energy: -327.236915 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -62.538 flat angles C4'-P-C4' energy: -70.498 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -93.822 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1104.772408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.772408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.323931 (E_RNA) where: Base-Base interactions energy: -779.108 where: short stacking energy: -317.080 Base-Backbone interact. energy: 0.512 local terms energy: -326.728635 where: bonds (distance) C4'-P energy: -61.219 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -62.594 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -94.213 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: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1084.030273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.030273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.721435 (E_RNA) where: Base-Base interactions energy: -768.383 where: short stacking energy: -325.132 Base-Backbone interact. energy: -1.439 local terms energy: -314.899218 where: bonds (distance) C4'-P energy: -59.765 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -68.128 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -91.484 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1050.807881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.807881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.981408 (E_RNA) where: Base-Base interactions energy: -735.666 where: short stacking energy: -337.757 Base-Backbone interact. energy: -0.683 local terms energy: -314.632987 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -64.932 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -93.187 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -977.661030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.661030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.656854 (E_RNA) where: Base-Base interactions energy: -678.235 where: short stacking energy: -279.200 Base-Backbone interact. energy: -2.143 local terms energy: -298.278273 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -55.090 tors. eta vs tors. theta energy: -80.661 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: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -960.464149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.464149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.866292 (E_RNA) where: Base-Base interactions energy: -660.867 where: short stacking energy: -275.479 Base-Backbone interact. energy: -2.153 local terms energy: -297.846763 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -66.623 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -76.324 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -916.899973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.899973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.467381 (E_RNA) where: Base-Base interactions energy: -639.715 where: short stacking energy: -283.017 Base-Backbone interact. energy: -2.501 local terms energy: -276.252089 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -76.455 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: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -869.486535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.486535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.913163 (E_RNA) where: Base-Base interactions energy: -593.356 where: short stacking energy: -267.708 Base-Backbone interact. energy: -1.388 local terms energy: -275.168236 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -60.525 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -74.593 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -828.840879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.840879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.449019 (E_RNA) where: Base-Base interactions energy: -590.177 where: short stacking energy: -253.786 Base-Backbone interact. energy: 0.077 local terms energy: -240.348579 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -68.782 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: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -756.840098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.840098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.493945 (E_RNA) where: Base-Base interactions energy: -530.396 where: short stacking energy: -233.985 Base-Backbone interact. energy: -1.260 local terms energy: -226.838040 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -66.854 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: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1126.161568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.161568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.035525 (E_RNA) where: Base-Base interactions energy: -802.410 where: short stacking energy: -336.083 Base-Backbone interact. energy: -2.588 local terms energy: -322.037272 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -49.219 tors. eta vs tors. theta energy: -95.434 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: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1087.088659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.088659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.316250 (E_RNA) where: Base-Base interactions energy: -774.936 where: short stacking energy: -335.120 Base-Backbone interact. energy: -0.897 local terms energy: -312.483005 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -68.554 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -86.983 Dist. restrs. and SS energy: 1.228 (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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1085.442151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.442151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.760591 (E_RNA) where: Base-Base interactions energy: -745.430 where: short stacking energy: -322.259 Base-Backbone interact. energy: -0.593 local terms energy: -339.737795 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -70.695 flat angles C4'-P-C4' energy: -70.581 flat angles P-C4'-P energy: -53.805 tors. eta vs tors. theta energy: -87.047 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1031.764753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.764753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.607544 (E_RNA) where: Base-Base interactions energy: -702.730 where: short stacking energy: -319.752 Base-Backbone interact. energy: 0.073 local terms energy: -329.950546 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -63.350 flat angles C4'-P-C4' energy: -60.145 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -100.141 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: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1004.781704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.781704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.160961 (E_RNA) where: Base-Base interactions energy: -706.116 where: short stacking energy: -301.448 Base-Backbone interact. energy: -2.589 local terms energy: -296.456078 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -84.146 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -966.985031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.985031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.513072 (E_RNA) where: Base-Base interactions energy: -673.038 where: short stacking energy: -282.027 Base-Backbone interact. energy: -1.929 local terms energy: -292.546088 where: bonds (distance) C4'-P energy: -61.326 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -78.457 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: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -933.947153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.947153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.624872 (E_RNA) where: Base-Base interactions energy: -669.667 where: short stacking energy: -269.039 Base-Backbone interact. energy: 4.330 local terms energy: -269.288352 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -68.306 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -78.451 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -842.000016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.000016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.701433 (E_RNA) where: Base-Base interactions energy: -569.769 where: short stacking energy: -258.131 Base-Backbone interact. energy: 0.054 local terms energy: -273.986120 where: bonds (distance) C4'-P energy: -63.814 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -62.785 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -818.136670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.136670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.755676 (E_RNA) where: Base-Base interactions energy: -548.622 where: short stacking energy: -226.970 Base-Backbone interact. energy: -1.234 local terms energy: -268.899586 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -64.614 flat angles C4'-P-C4' energy: -63.995 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -63.998 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: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -780.641412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.641412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603025 (E_RNA) where: Base-Base interactions energy: -545.011 where: short stacking energy: -217.094 Base-Backbone interact. energy: -0.514 local terms energy: -238.077515 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 2.962 (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: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1136.901599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.901599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.212050 (E_RNA) where: Base-Base interactions energy: -799.107 where: short stacking energy: -347.307 Base-Backbone interact. energy: 1.119 local terms energy: -339.224119 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -74.515 flat angles P-C4'-P energy: -50.769 tors. eta vs tors. theta energy: -98.683 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1114.223965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.223965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.655671 (E_RNA) where: Base-Base interactions energy: -775.395 where: short stacking energy: -336.032 Base-Backbone interact. energy: -1.191 local terms energy: -338.069009 where: bonds (distance) C4'-P energy: -68.513 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -72.643 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -97.557 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1059.986992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.986992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.618606 (E_RNA) where: Base-Base interactions energy: -752.079 where: short stacking energy: -314.961 Base-Backbone interact. energy: -3.240 local terms energy: -306.299847 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -67.491 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -87.491 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: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1046.482628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.482628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.929338 (E_RNA) where: Base-Base interactions energy: -740.514 where: short stacking energy: -328.094 Base-Backbone interact. energy: -1.643 local terms energy: -305.772241 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -74.737 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -92.720 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: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1022.828384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.828384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.141687 (E_RNA) where: Base-Base interactions energy: -710.165 where: short stacking energy: -311.579 Base-Backbone interact. energy: 4.048 local terms energy: -317.024364 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -68.125 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -86.789 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -959.588152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.588152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.136507 (E_RNA) where: Base-Base interactions energy: -666.256 where: short stacking energy: -288.366 Base-Backbone interact. energy: 3.015 local terms energy: -296.896059 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -61.476 flat angles C4'-P-C4' energy: -69.283 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -76.744 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: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -921.544726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.544726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.484421 (E_RNA) where: Base-Base interactions energy: -631.453 where: short stacking energy: -249.267 Base-Backbone interact. energy: -4.608 local terms energy: -286.423813 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -72.343 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: 289 Temperature: 1.250000 Total energy: -823.348090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.348090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.671963 (E_RNA) where: Base-Base interactions energy: -569.445 where: short stacking energy: -240.924 Base-Backbone interact. energy: -1.104 local terms energy: -254.122579 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -70.204 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -823.083526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.083526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.563553 (E_RNA) where: Base-Base interactions energy: -570.851 where: short stacking energy: -245.261 Base-Backbone interact. energy: -1.138 local terms energy: -252.573980 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -60.362 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -73.755 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -809.193321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.193321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.830862 (E_RNA) where: Base-Base interactions energy: -565.412 where: short stacking energy: -214.116 Base-Backbone interact. energy: -2.020 local terms energy: -242.398997 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1128.230319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.230319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.845616 (E_RNA) where: Base-Base interactions energy: -794.718 where: short stacking energy: -343.036 Base-Backbone interact. energy: 1.130 local terms energy: -335.257654 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -69.136 flat angles P-C4'-P energy: -49.181 tors. eta vs tors. theta energy: -101.706 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1114.466923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.466923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.938378 (E_RNA) where: Base-Base interactions energy: -787.834 where: short stacking energy: -329.884 Base-Backbone interact. energy: -3.406 local terms energy: -323.698488 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -61.475 flat angles C4'-P-C4' energy: -66.687 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -100.560 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1049.511867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.511867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.787753 (E_RNA) where: Base-Base interactions energy: -732.516 where: short stacking energy: -302.004 Base-Backbone interact. energy: -2.151 local terms energy: -315.120999 where: bonds (distance) C4'-P energy: -62.155 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -87.104 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: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1069.771566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.771566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.207647 (E_RNA) where: Base-Base interactions energy: -750.041 where: short stacking energy: -322.109 Base-Backbone interact. energy: -1.142 local terms energy: -319.024495 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -71.746 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -91.963 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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1022.787928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.787928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.540015 (E_RNA) where: Base-Base interactions energy: -716.342 where: short stacking energy: -316.154 Base-Backbone interact. energy: -1.073 local terms energy: -306.125263 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -64.400 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -90.277 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -951.981119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.981119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.453907 (E_RNA) where: Base-Base interactions energy: -657.679 where: short stacking energy: -276.812 Base-Backbone interact. energy: 0.158 local terms energy: -294.933420 where: bonds (distance) C4'-P energy: -55.108 bonds (distance) P-C4' energy: -62.887 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -77.728 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: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -928.549295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.549295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.845589 (E_RNA) where: Base-Base interactions energy: -653.056 where: short stacking energy: -286.667 Base-Backbone interact. energy: -0.559 local terms energy: -275.231393 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -76.748 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -877.317576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.317576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.716936 (E_RNA) where: Base-Base interactions energy: -617.801 where: short stacking energy: -271.556 Base-Backbone interact. energy: 2.207 local terms energy: -262.123522 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -65.012 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -76.548 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: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -791.666187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.666187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.039698 (E_RNA) where: Base-Base interactions energy: -555.442 where: short stacking energy: -247.417 Base-Backbone interact. energy: -1.171 local terms energy: -237.427541 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -57.158 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -802.106374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.106374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.543407 (E_RNA) where: Base-Base interactions energy: -568.400 where: short stacking energy: -236.713 Base-Backbone interact. energy: -0.827 local terms energy: -234.315910 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -66.536 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: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1159.368398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.368398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.681868 (E_RNA) where: Base-Base interactions energy: -805.937 where: short stacking energy: -352.507 Base-Backbone interact. energy: 1.982 local terms energy: -355.726473 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -72.761 flat angles P-C4'-P energy: -53.909 tors. eta vs tors. theta energy: -99.635 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: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1108.174776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.174776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.584414 (E_RNA) where: Base-Base interactions energy: -772.593 where: short stacking energy: -331.215 Base-Backbone interact. energy: -2.389 local terms energy: -333.601608 where: bonds (distance) C4'-P energy: -68.239 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -102.681 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1038.128765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.128765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.773051 (E_RNA) where: Base-Base interactions energy: -727.488 where: short stacking energy: -302.765 Base-Backbone interact. energy: -1.896 local terms energy: -309.388829 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -66.409 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -80.812 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1074.453847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.453847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.123059 (E_RNA) where: Base-Base interactions energy: -755.982 where: short stacking energy: -326.875 Base-Backbone interact. energy: -1.341 local terms energy: -317.800012 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -73.548 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -92.836 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -988.583426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.583426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.647477 (E_RNA) where: Base-Base interactions energy: -687.986 where: short stacking energy: -267.545 Base-Backbone interact. energy: 0.342 local terms energy: -302.003338 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -68.684 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -84.475 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -982.756253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.756253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.545292 (E_RNA) where: Base-Base interactions energy: -688.981 where: short stacking energy: -296.402 Base-Backbone interact. energy: -3.707 local terms energy: -291.857360 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -83.540 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -933.903049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.903049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.428905 (E_RNA) where: Base-Base interactions energy: -661.734 where: short stacking energy: -275.530 Base-Backbone interact. energy: -0.846 local terms energy: -271.849050 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -66.538 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: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -832.502581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.502581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.500208 (E_RNA) where: Base-Base interactions energy: -593.219 where: short stacking energy: -238.033 Base-Backbone interact. energy: 0.108 local terms energy: -243.389391 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -831.538909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.538909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.478430 (E_RNA) where: Base-Base interactions energy: -592.211 where: short stacking energy: -263.160 Base-Backbone interact. energy: 4.992 local terms energy: -245.259062 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -67.634 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: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -763.410626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.410626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.427719 (E_RNA) where: Base-Base interactions energy: -531.240 where: short stacking energy: -226.195 Base-Backbone interact. energy: 0.613 local terms energy: -234.800648 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -60.612 Dist. restrs. and SS energy: 2.017 (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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1134.293036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.293036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.587221 (E_RNA) where: Base-Base interactions energy: -792.329 where: short stacking energy: -336.712 Base-Backbone interact. energy: -0.882 local terms energy: -341.375724 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -67.169 flat angles C4'-P-C4' energy: -73.554 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -99.239 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1123.636707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.636707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.359531 (E_RNA) where: Base-Base interactions energy: -791.116 where: short stacking energy: -340.632 Base-Backbone interact. energy: -1.073 local terms energy: -332.171073 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -72.897 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -98.150 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1054.083405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.083405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.759028 (E_RNA) where: Base-Base interactions energy: -737.930 where: short stacking energy: -312.115 Base-Backbone interact. energy: -3.771 local terms energy: -313.057840 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -88.525 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: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1052.171346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.171346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.688614 (E_RNA) where: Base-Base interactions energy: -759.986 where: short stacking energy: -319.295 Base-Backbone interact. energy: -2.112 local terms energy: -290.591129 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -63.860 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -83.495 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -986.948291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.948291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.065644 (E_RNA) where: Base-Base interactions energy: -689.810 where: short stacking energy: -314.174 Base-Backbone interact. energy: -0.867 local terms energy: -297.388468 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -50.383 tors. eta vs tors. theta energy: -82.356 Dist. restrs. and SS energy: 1.117 (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: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -942.428390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.428390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.124001 (E_RNA) where: Base-Base interactions energy: -658.528 where: short stacking energy: -269.656 Base-Backbone interact. energy: 1.910 local terms energy: -288.505376 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -61.599 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -82.792 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: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -919.840362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.840362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.200399 (E_RNA) where: Base-Base interactions energy: -654.712 where: short stacking energy: -281.555 Base-Backbone interact. energy: -1.087 local terms energy: -264.401304 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -75.991 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: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -812.732981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.732981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.593733 (E_RNA) where: Base-Base interactions energy: -571.662 where: short stacking energy: -221.809 Base-Backbone interact. energy: 0.108 local terms energy: -244.039924 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -798.205566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.205566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.915607 (E_RNA) where: Base-Base interactions energy: -553.764 where: short stacking energy: -246.542 Base-Backbone interact. energy: 1.612 local terms energy: -249.763819 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -65.766 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: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -792.401542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.401542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.180723 (E_RNA) where: Base-Base interactions energy: -560.214 where: short stacking energy: -236.840 Base-Backbone interact. energy: 2.831 local terms energy: -235.797433 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -54.312 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: 293 Temperature: 0.900000 Total energy: -1147.717769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.717769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.783426 (E_RNA) where: Base-Base interactions energy: -799.701 where: short stacking energy: -348.755 Base-Backbone interact. energy: -2.183 local terms energy: -346.898647 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -63.724 flat angles C4'-P-C4' energy: -75.065 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -100.859 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: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1107.260126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.260126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.894713 (E_RNA) where: Base-Base interactions energy: -765.420 where: short stacking energy: -305.012 Base-Backbone interact. energy: -2.774 local terms energy: -339.701176 where: bonds (distance) C4'-P energy: -65.117 bonds (distance) P-C4' energy: -67.528 flat angles C4'-P-C4' energy: -64.991 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -100.340 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: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1057.433616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.433616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.852016 (E_RNA) where: Base-Base interactions energy: -741.660 where: short stacking energy: -309.166 Base-Backbone interact. energy: -1.612 local terms energy: -314.580482 where: bonds (distance) C4'-P energy: -63.489 bonds (distance) P-C4' energy: -58.040 flat angles C4'-P-C4' energy: -65.017 flat angles P-C4'-P energy: -49.788 tors. eta vs tors. theta energy: -78.247 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1041.500622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.500622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.956343 (E_RNA) where: Base-Base interactions energy: -734.266 where: short stacking energy: -316.605 Base-Backbone interact. energy: 4.884 local terms energy: -312.574865 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -64.178 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -83.756 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -964.802215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.802215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.229285 (E_RNA) where: Base-Base interactions energy: -677.820 where: short stacking energy: -280.772 Base-Backbone interact. energy: 0.631 local terms energy: -288.040199 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -79.657 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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -963.120437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.120437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.953675 (E_RNA) where: Base-Base interactions energy: -669.714 where: short stacking energy: -300.958 Base-Backbone interact. energy: 2.245 local terms energy: -297.484099 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -55.676 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -94.593 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -922.829526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.829526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.619569 (E_RNA) where: Base-Base interactions energy: -656.268 where: short stacking energy: -282.027 Base-Backbone interact. energy: 1.804 local terms energy: -273.155917 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -79.267 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -865.917602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.917602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.529004 (E_RNA) where: Base-Base interactions energy: -581.615 where: short stacking energy: -251.448 Base-Backbone interact. energy: 0.257 local terms energy: -286.171352 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -77.571 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -825.979138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.979138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.043518 (E_RNA) where: Base-Base interactions energy: -559.178 where: short stacking energy: -222.204 Base-Backbone interact. energy: 2.184 local terms energy: -271.049309 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -46.228 tors. eta vs tors. theta energy: -70.635 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -795.742352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.742352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.671078 (E_RNA) where: Base-Base interactions energy: -549.692 where: short stacking energy: -224.049 Base-Backbone interact. energy: 0.166 local terms energy: -247.144642 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1117.660855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.660855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.948532 (E_RNA) where: Base-Base interactions energy: -771.842 where: short stacking energy: -315.242 Base-Backbone interact. energy: -1.987 local terms energy: -344.119933 where: bonds (distance) C4'-P energy: -65.259 bonds (distance) P-C4' energy: -60.596 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -47.288 tors. eta vs tors. theta energy: -100.578 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: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1127.958257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.958257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.762111 (E_RNA) where: Base-Base interactions energy: -791.062 where: short stacking energy: -332.485 Base-Backbone interact. energy: -2.028 local terms energy: -335.671654 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -61.508 flat angles C4'-P-C4' energy: -69.074 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -97.069 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1081.115984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.115984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.564076 (E_RNA) where: Base-Base interactions energy: -759.639 where: short stacking energy: -333.496 Base-Backbone interact. energy: -2.189 local terms energy: -319.736898 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -59.488 flat angles C4'-P-C4' energy: -70.853 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -85.573 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1040.821756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.821756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.495478 (E_RNA) where: Base-Base interactions energy: -719.274 where: short stacking energy: -303.954 Base-Backbone interact. energy: 2.327 local terms energy: -324.548937 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -64.841 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -46.828 tors. eta vs tors. theta energy: -88.520 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: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1013.442845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.442845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.738495 (E_RNA) where: Base-Base interactions energy: -705.362 where: short stacking energy: -314.218 Base-Backbone interact. energy: 0.140 local terms energy: -308.515931 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -65.672 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -97.282 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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -968.461253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.461253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.182221 (E_RNA) where: Base-Base interactions energy: -682.127 where: short stacking energy: -301.663 Base-Backbone interact. energy: -1.592 local terms energy: -285.462974 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -78.390 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -932.465806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.465806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.422046 (E_RNA) where: Base-Base interactions energy: -666.424 where: short stacking energy: -289.164 Base-Backbone interact. energy: -1.027 local terms energy: -268.971455 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -61.594 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -79.933 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: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -881.863522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.863522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.001037 (E_RNA) where: Base-Base interactions energy: -596.372 where: short stacking energy: -263.059 Base-Backbone interact. energy: -2.973 local terms energy: -283.655960 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -82.703 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -803.548517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.548517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.666743 (E_RNA) where: Base-Base interactions energy: -551.840 where: short stacking energy: -224.767 Base-Backbone interact. energy: 2.911 local terms energy: -259.737400 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -62.410 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -60.160 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -773.023413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.023413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.726726 (E_RNA) where: Base-Base interactions energy: -546.720 where: short stacking energy: -223.728 Base-Backbone interact. energy: -1.192 local terms energy: -229.814451 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -57.677 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1137.915356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.915356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.842156 (E_RNA) where: Base-Base interactions energy: -797.679 where: short stacking energy: -340.960 Base-Backbone interact. energy: -2.277 local terms energy: -338.886264 where: bonds (distance) C4'-P energy: -62.589 bonds (distance) P-C4' energy: -65.039 flat angles C4'-P-C4' energy: -66.853 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -98.961 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: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1108.493925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.493925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.368009 (E_RNA) where: Base-Base interactions energy: -762.634 where: short stacking energy: -315.397 Base-Backbone interact. energy: -0.589 local terms energy: -346.145261 where: bonds (distance) C4'-P energy: -60.817 bonds (distance) P-C4' energy: -64.758 flat angles C4'-P-C4' energy: -77.662 flat angles P-C4'-P energy: -51.787 tors. eta vs tors. theta energy: -91.121 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: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1078.259282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.259282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.691934 (E_RNA) where: Base-Base interactions energy: -756.520 where: short stacking energy: -334.310 Base-Backbone interact. energy: 0.567 local terms energy: -322.739378 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -68.452 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -96.832 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: 295 Temperature: 1.050000 Total energy: -1055.310171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.310171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.887848 (E_RNA) where: Base-Base interactions energy: -736.138 where: short stacking energy: -306.416 Base-Backbone interact. energy: 4.117 local terms energy: -323.866563 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -65.223 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -48.647 tors. eta vs tors. theta energy: -88.146 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1029.204288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.204288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.081119 (E_RNA) where: Base-Base interactions energy: -708.381 where: short stacking energy: -318.889 Base-Backbone interact. energy: -0.905 local terms energy: -320.795006 where: bonds (distance) C4'-P energy: -55.391 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -68.571 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -95.455 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -956.557484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.557484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.243385 (E_RNA) where: Base-Base interactions energy: -692.467 where: short stacking energy: -288.395 Base-Backbone interact. energy: -1.007 local terms energy: -263.769878 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -77.612 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: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -919.755559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.755559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.821505 (E_RNA) where: Base-Base interactions energy: -652.705 where: short stacking energy: -286.182 Base-Backbone interact. energy: -1.158 local terms energy: -267.959047 where: bonds (distance) C4'-P energy: -57.355 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -77.978 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -834.440075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.440075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.914498 (E_RNA) where: Base-Base interactions energy: -576.373 where: short stacking energy: -244.081 Base-Backbone interact. energy: -1.556 local terms energy: -257.986002 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -835.990047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.990047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.843729 (E_RNA) where: Base-Base interactions energy: -574.165 where: short stacking energy: -236.728 Base-Backbone interact. energy: -2.354 local terms energy: -260.324635 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -60.622 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: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -790.006610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.006610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.324594 (E_RNA) where: Base-Base interactions energy: -568.478 where: short stacking energy: -233.795 Base-Backbone interact. energy: -0.632 local terms energy: -222.214368 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -56.020 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1125.261406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.261406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.524032 (E_RNA) where: Base-Base interactions energy: -794.972 where: short stacking energy: -344.694 Base-Backbone interact. energy: -1.290 local terms energy: -329.261490 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -71.621 flat angles P-C4'-P energy: -46.130 tors. eta vs tors. theta energy: -91.682 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1123.684955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.684955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.561083 (E_RNA) where: Base-Base interactions energy: -775.977 where: short stacking energy: -331.362 Base-Backbone interact. energy: -0.152 local terms energy: -348.431551 where: bonds (distance) C4'-P energy: -60.589 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -78.541 flat angles P-C4'-P energy: -52.448 tors. eta vs tors. theta energy: -94.192 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: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1075.759684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.759684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.271924 (E_RNA) where: Base-Base interactions energy: -732.889 where: short stacking energy: -322.198 Base-Backbone interact. energy: 0.540 local terms energy: -343.923219 where: bonds (distance) C4'-P energy: -61.245 bonds (distance) P-C4' energy: -64.455 flat angles C4'-P-C4' energy: -74.434 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -97.082 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1052.701061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.701061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.368738 (E_RNA) where: Base-Base interactions energy: -750.146 where: short stacking energy: -316.671 Base-Backbone interact. energy: -1.926 local terms energy: -301.296167 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -41.818 tors. eta vs tors. theta energy: -83.893 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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1012.530848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.530848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.964385 (E_RNA) where: Base-Base interactions energy: -724.138 where: short stacking energy: -311.680 Base-Backbone interact. energy: -2.743 local terms energy: -286.082942 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -60.462 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -93.391 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -988.810469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.810469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.219674 (E_RNA) where: Base-Base interactions energy: -695.810 where: short stacking energy: -281.359 Base-Backbone interact. energy: -0.914 local terms energy: -292.496043 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -67.274 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -83.322 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -912.191073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.191073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.578824 (E_RNA) where: Base-Base interactions energy: -645.897 where: short stacking energy: -278.179 Base-Backbone interact. energy: 0.784 local terms energy: -267.466002 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -74.171 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: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -822.209569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.209569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.477749 (E_RNA) where: Base-Base interactions energy: -560.203 where: short stacking energy: -240.097 Base-Backbone interact. energy: -1.592 local terms energy: -261.683163 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -65.889 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -823.527377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.527377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.176133 (E_RNA) where: Base-Base interactions energy: -573.928 where: short stacking energy: -244.645 Base-Backbone interact. energy: -0.894 local terms energy: -250.354229 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -796.079492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.079492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.454937 (E_RNA) where: Base-Base interactions energy: -567.824 where: short stacking energy: -230.703 Base-Backbone interact. energy: 2.065 local terms energy: -231.696019 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1136.153994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.153994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.475334 (E_RNA) where: Base-Base interactions energy: -794.098 where: short stacking energy: -335.532 Base-Backbone interact. energy: -1.609 local terms energy: -340.768688 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -60.579 flat angles C4'-P-C4' energy: -76.239 flat angles P-C4'-P energy: -53.528 tors. eta vs tors. theta energy: -91.955 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: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1116.820988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.820988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.466765 (E_RNA) where: Base-Base interactions energy: -786.098 where: short stacking energy: -320.052 Base-Backbone interact. energy: 0.409 local terms energy: -331.777643 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -100.794 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1074.751672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.751672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.136242 (E_RNA) where: Base-Base interactions energy: -753.195 where: short stacking energy: -321.911 Base-Backbone interact. energy: -0.961 local terms energy: -320.980529 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -64.719 flat angles C4'-P-C4' energy: -67.956 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -90.550 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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1047.503287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.503287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.012821 (E_RNA) where: Base-Base interactions energy: -735.319 where: short stacking energy: -314.813 Base-Backbone interact. energy: 0.859 local terms energy: -313.553518 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -64.756 flat angles C4'-P-C4' energy: -66.922 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -91.997 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: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1019.478207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.478207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.163719 (E_RNA) where: Base-Base interactions energy: -708.670 where: short stacking energy: -301.172 Base-Backbone interact. energy: -2.637 local terms energy: -309.856618 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -67.586 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -91.517 Dist. restrs. and SS energy: 1.686 (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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -966.179859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.179859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.646745 (E_RNA) where: Base-Base interactions energy: -683.584 where: short stacking energy: -280.126 Base-Backbone interact. energy: 0.229 local terms energy: -283.291551 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -83.590 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -915.621420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.621420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.344793 (E_RNA) where: Base-Base interactions energy: -643.684 where: short stacking energy: -276.530 Base-Backbone interact. energy: -0.198 local terms energy: -272.462939 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -66.363 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -75.146 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -847.672223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.672223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.330982 (E_RNA) where: Base-Base interactions energy: -578.605 where: short stacking energy: -244.403 Base-Backbone interact. energy: 5.276 local terms energy: -276.001802 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -58.604 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -72.419 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: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -844.208007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.208007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.531595 (E_RNA) where: Base-Base interactions energy: -590.189 where: short stacking energy: -252.174 Base-Backbone interact. energy: -2.722 local terms energy: -251.620231 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -64.465 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -738.241340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.241340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.773762 (E_RNA) where: Base-Base interactions energy: -538.500 where: short stacking energy: -223.387 Base-Backbone interact. energy: 2.728 local terms energy: -206.001700 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 3.532 (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: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1140.680261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.680261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.888841 (E_RNA) where: Base-Base interactions energy: -795.275 where: short stacking energy: -337.173 Base-Backbone interact. energy: -3.198 local terms energy: -342.415685 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -98.435 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1108.475320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.475320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.752838 (E_RNA) where: Base-Base interactions energy: -789.585 where: short stacking energy: -342.191 Base-Backbone interact. energy: -1.200 local terms energy: -317.968074 where: bonds (distance) C4'-P energy: -56.474 bonds (distance) P-C4' energy: -59.106 flat angles C4'-P-C4' energy: -70.657 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -87.384 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1091.206577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.206577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.481087 (E_RNA) where: Base-Base interactions energy: -772.783 where: short stacking energy: -325.137 Base-Backbone interact. energy: -1.186 local terms energy: -317.511426 where: bonds (distance) C4'-P energy: -60.379 bonds (distance) P-C4' energy: -63.202 flat angles C4'-P-C4' energy: -64.378 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -90.649 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: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1053.848669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.848669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.202514 (E_RNA) where: Base-Base interactions energy: -739.749 where: short stacking energy: -311.531 Base-Backbone interact. energy: 0.311 local terms energy: -314.764541 where: bonds (distance) C4'-P energy: -60.452 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -93.284 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -996.034435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.034435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.638157 (E_RNA) where: Base-Base interactions energy: -701.010 where: short stacking energy: -294.836 Base-Backbone interact. energy: 2.531 local terms energy: -302.159011 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -89.780 Dist. restrs. and SS energy: 4.604 (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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -970.273855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.273855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.883147 (E_RNA) where: Base-Base interactions energy: -672.211 where: short stacking energy: -295.683 Base-Backbone interact. energy: -2.132 local terms energy: -296.539883 where: bonds (distance) C4'-P energy: -59.212 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -79.307 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -939.083339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.083339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.995273 (E_RNA) where: Base-Base interactions energy: -662.413 where: short stacking energy: -282.231 Base-Backbone interact. energy: -1.910 local terms energy: -275.672062 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -84.079 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -859.899043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.899043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.478413 (E_RNA) where: Base-Base interactions energy: -612.296 where: short stacking energy: -262.242 Base-Backbone interact. energy: 0.263 local terms energy: -248.444934 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -64.872 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -71.372 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: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -828.043970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.043970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.493327 (E_RNA) where: Base-Base interactions energy: -569.802 where: short stacking energy: -242.175 Base-Backbone interact. energy: 0.258 local terms energy: -258.949028 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -60.235 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: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -749.126956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.126956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.364326 (E_RNA) where: Base-Base interactions energy: -526.022 where: short stacking energy: -219.799 Base-Backbone interact. energy: -1.387 local terms energy: -224.955029 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1138.648110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.648110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.853492 (E_RNA) where: Base-Base interactions energy: -792.399 where: short stacking energy: -335.054 Base-Backbone interact. energy: 0.394 local terms energy: -346.848943 where: bonds (distance) C4'-P energy: -65.066 bonds (distance) P-C4' energy: -67.901 flat angles C4'-P-C4' energy: -75.894 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -95.550 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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1124.865840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.865840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.495120 (E_RNA) where: Base-Base interactions energy: -785.621 where: short stacking energy: -342.735 Base-Backbone interact. energy: -1.161 local terms energy: -338.712442 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -66.423 flat angles C4'-P-C4' energy: -71.770 flat angles P-C4'-P energy: -49.472 tors. eta vs tors. theta energy: -96.453 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: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1069.677841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.677841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.353936 (E_RNA) where: Base-Base interactions energy: -742.892 where: short stacking energy: -313.573 Base-Backbone interact. energy: 3.748 local terms energy: -331.209388 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -70.135 flat angles P-C4'-P energy: -51.348 tors. eta vs tors. theta energy: -86.281 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: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1052.250907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.250907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.344799 (E_RNA) where: Base-Base interactions energy: -745.939 where: short stacking energy: -327.301 Base-Backbone interact. energy: 0.750 local terms energy: -307.156056 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -65.609 flat angles C4'-P-C4' energy: -66.821 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -86.960 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1002.574716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.574716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.116697 (E_RNA) where: Base-Base interactions energy: -700.700 where: short stacking energy: -302.115 Base-Backbone interact. energy: 0.784 local terms energy: -306.200726 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -86.621 Dist. restrs. and SS energy: 3.542 (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: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -977.366639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.366639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.850213 (E_RNA) where: Base-Base interactions energy: -684.177 where: short stacking energy: -298.233 Base-Backbone interact. energy: -0.061 local terms energy: -293.611997 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -80.142 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: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -920.070991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.070991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.000621 (E_RNA) where: Base-Base interactions energy: -646.475 where: short stacking energy: -267.367 Base-Backbone interact. energy: 1.334 local terms energy: -275.859158 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -839.801862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.801862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.353736 (E_RNA) where: Base-Base interactions energy: -557.683 where: short stacking energy: -215.959 Base-Backbone interact. energy: -2.288 local terms energy: -281.382675 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -60.482 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -47.063 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -811.715741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.715741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.191992 (E_RNA) where: Base-Base interactions energy: -574.306 where: short stacking energy: -236.725 Base-Backbone interact. energy: -1.795 local terms energy: -236.090786 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -59.647 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: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -746.042729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.042729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.905941 (E_RNA) where: Base-Base interactions energy: -522.148 where: short stacking energy: -204.254 Base-Backbone interact. energy: 0.201 local terms energy: -225.959648 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -46.562 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: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1118.011048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.011048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.324212 (E_RNA) where: Base-Base interactions energy: -800.796 where: short stacking energy: -336.714 Base-Backbone interact. energy: -1.438 local terms energy: -316.090095 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -63.916 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -96.467 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: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1126.163367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.163367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.534156 (E_RNA) where: Base-Base interactions energy: -789.091 where: short stacking energy: -345.552 Base-Backbone interact. energy: -0.601 local terms energy: -336.842784 where: bonds (distance) C4'-P energy: -58.584 bonds (distance) P-C4' energy: -66.457 flat angles C4'-P-C4' energy: -73.733 flat angles P-C4'-P energy: -45.758 tors. eta vs tors. theta energy: -92.311 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: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1053.798677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.798677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.661555 (E_RNA) where: Base-Base interactions energy: -714.547 where: short stacking energy: -323.689 Base-Backbone interact. energy: -2.572 local terms energy: -338.543018 where: bonds (distance) C4'-P energy: -71.014 bonds (distance) P-C4' energy: -67.626 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -87.373 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1049.346089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.346089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.779023 (E_RNA) where: Base-Base interactions energy: -729.241 where: short stacking energy: -321.827 Base-Backbone interact. energy: 1.782 local terms energy: -322.319828 where: bonds (distance) C4'-P energy: -66.653 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -66.702 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -93.677 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: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1001.930065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.930065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.626814 (E_RNA) where: Base-Base interactions energy: -704.952 where: short stacking energy: -312.222 Base-Backbone interact. energy: -1.032 local terms energy: -296.642840 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -66.728 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -96.130 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -977.048628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.048628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.673719 (E_RNA) where: Base-Base interactions energy: -684.881 where: short stacking energy: -289.615 Base-Backbone interact. energy: 1.104 local terms energy: -293.896473 where: bonds (distance) C4'-P energy: -65.161 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -78.385 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: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -890.800257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.800257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.845362 (E_RNA) where: Base-Base interactions energy: -622.310 where: short stacking energy: -276.939 Base-Backbone interact. energy: -0.854 local terms energy: -268.680559 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -72.353 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -881.096560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.096560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.566370 (E_RNA) where: Base-Base interactions energy: -630.711 where: short stacking energy: -267.706 Base-Backbone interact. energy: -2.249 local terms energy: -251.606455 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -815.252321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.252321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.724145 (E_RNA) where: Base-Base interactions energy: -569.037 where: short stacking energy: -245.118 Base-Backbone interact. energy: 0.135 local terms energy: -246.822185 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -791.012676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.012676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.207446 (E_RNA) where: Base-Base interactions energy: -562.384 where: short stacking energy: -219.061 Base-Backbone interact. energy: 3.495 local terms energy: -233.318078 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1105.839717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.839717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.273448 (E_RNA) where: Base-Base interactions energy: -751.525 where: short stacking energy: -324.721 Base-Backbone interact. energy: -1.806 local terms energy: -352.942647 where: bonds (distance) C4'-P energy: -70.289 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -73.456 flat angles P-C4'-P energy: -54.345 tors. eta vs tors. theta energy: -95.578 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: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1132.330837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.330837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.889488 (E_RNA) where: Base-Base interactions energy: -782.092 where: short stacking energy: -341.887 Base-Backbone interact. energy: -0.745 local terms energy: -350.051932 where: bonds (distance) C4'-P energy: -62.447 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -73.233 flat angles P-C4'-P energy: -58.062 tors. eta vs tors. theta energy: -96.214 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: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1059.867174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.867174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.469403 (E_RNA) where: Base-Base interactions energy: -748.599 where: short stacking energy: -306.608 Base-Backbone interact. energy: -3.928 local terms energy: -307.942160 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -74.278 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -89.400 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1029.238763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.238763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.793336 (E_RNA) where: Base-Base interactions energy: -710.600 where: short stacking energy: -299.151 Base-Backbone interact. energy: -2.149 local terms energy: -317.044207 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -60.004 flat angles P-C4'-P energy: -51.348 tors. eta vs tors. theta energy: -96.513 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: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1029.479054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.479054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.865346 (E_RNA) where: Base-Base interactions energy: -718.920 where: short stacking energy: -316.945 Base-Backbone interact. energy: -2.841 local terms energy: -308.104225 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -68.544 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -88.785 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -969.273758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.273758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.942045 (E_RNA) where: Base-Base interactions energy: -666.516 where: short stacking energy: -297.213 Base-Backbone interact. energy: 0.274 local terms energy: -304.699721 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -85.207 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -875.238225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.238225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.081300 (E_RNA) where: Base-Base interactions energy: -613.850 where: short stacking energy: -261.579 Base-Backbone interact. energy: 0.122 local terms energy: -262.352449 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -67.104 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -860.879699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.879699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.036426 (E_RNA) where: Base-Base interactions energy: -608.541 where: short stacking energy: -240.998 Base-Backbone interact. energy: 3.281 local terms energy: -257.776509 where: bonds (distance) C4'-P energy: -54.887 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -832.414906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.414906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.304101 (E_RNA) where: Base-Base interactions energy: -564.151 where: short stacking energy: -242.370 Base-Backbone interact. energy: -0.874 local terms energy: -268.279195 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -62.953 flat angles C4'-P-C4' energy: -67.352 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -60.383 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -799.080955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.080955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.938387 (E_RNA) where: Base-Base interactions energy: -562.447 where: short stacking energy: -245.249 Base-Backbone interact. energy: 0.383 local terms energy: -237.874418 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -59.217 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: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1132.512791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.512791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.121016 (E_RNA) where: Base-Base interactions energy: -792.370 where: short stacking energy: -337.436 Base-Backbone interact. energy: -0.091 local terms energy: -340.660571 where: bonds (distance) C4'-P energy: -69.314 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -72.687 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -89.477 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1105.352753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.352753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.069517 (E_RNA) where: Base-Base interactions energy: -772.571 where: short stacking energy: -329.884 Base-Backbone interact. energy: -3.113 local terms energy: -330.385472 where: bonds (distance) C4'-P energy: -64.759 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -70.417 flat angles P-C4'-P energy: -46.639 tors. eta vs tors. theta energy: -94.661 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1064.890218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.890218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.181397 (E_RNA) where: Base-Base interactions energy: -753.527 where: short stacking energy: -315.133 Base-Backbone interact. energy: -2.396 local terms energy: -309.258437 where: bonds (distance) C4'-P energy: -59.373 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -67.055 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -91.017 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: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1018.755013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.755013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.010912 (E_RNA) where: Base-Base interactions energy: -711.431 where: short stacking energy: -312.915 Base-Backbone interact. energy: -0.894 local terms energy: -307.686255 where: bonds (distance) C4'-P energy: -63.248 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -46.364 tors. eta vs tors. theta energy: -89.001 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: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1012.847524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.847524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.454079 (E_RNA) where: Base-Base interactions energy: -714.763 where: short stacking energy: -312.099 Base-Backbone interact. energy: 1.268 local terms energy: -299.958827 where: bonds (distance) C4'-P energy: -59.699 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -89.283 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -944.463165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.463165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.839494 (E_RNA) where: Base-Base interactions energy: -653.499 where: short stacking energy: -283.267 Base-Backbone interact. energy: 1.165 local terms energy: -293.506041 where: bonds (distance) C4'-P energy: -61.733 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -67.867 flat angles P-C4'-P energy: -45.991 tors. eta vs tors. theta energy: -70.841 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: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -882.449251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.449251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.631420 (E_RNA) where: Base-Base interactions energy: -599.387 where: short stacking energy: -272.667 Base-Backbone interact. energy: 0.376 local terms energy: -284.620626 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -83.523 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: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -869.332039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.332039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.826283 (E_RNA) where: Base-Base interactions energy: -620.643 where: short stacking energy: -247.636 Base-Backbone interact. energy: 4.099 local terms energy: -257.282080 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -54.143 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: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -810.328422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.328422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.027738 (E_RNA) where: Base-Base interactions energy: -564.285 where: short stacking energy: -238.156 Base-Backbone interact. energy: -2.517 local terms energy: -245.225993 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -63.889 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -776.798118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.798118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.162380 (E_RNA) where: Base-Base interactions energy: -547.680 where: short stacking energy: -237.016 Base-Backbone interact. energy: 5.385 local terms energy: -235.868129 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1133.434778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.434778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.811293 (E_RNA) where: Base-Base interactions energy: -796.030 where: short stacking energy: -329.301 Base-Backbone interact. energy: -1.379 local terms energy: -336.402553 where: bonds (distance) C4'-P energy: -62.630 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -75.353 flat angles P-C4'-P energy: -46.949 tors. eta vs tors. theta energy: -91.154 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: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1103.916381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.916381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.399022 (E_RNA) where: Base-Base interactions energy: -774.199 where: short stacking energy: -318.875 Base-Backbone interact. energy: -3.331 local terms energy: -326.869047 where: bonds (distance) C4'-P energy: -59.508 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -76.345 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -93.047 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1064.485737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.485737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.879255 (E_RNA) where: Base-Base interactions energy: -737.006 where: short stacking energy: -320.669 Base-Backbone interact. energy: 1.298 local terms energy: -329.170656 where: bonds (distance) C4'-P energy: -60.761 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -69.164 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -88.641 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: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1037.761197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.761197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.230201 (E_RNA) where: Base-Base interactions energy: -710.385 where: short stacking energy: -315.706 Base-Backbone interact. energy: 1.133 local terms energy: -328.977772 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -61.930 flat angles C4'-P-C4' energy: -67.784 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -92.832 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -984.263342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.241235 (E_RNA) where: Base-Base interactions energy: -686.705 where: short stacking energy: -288.789 Base-Backbone interact. energy: -1.222 local terms energy: -297.314271 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -64.643 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -78.831 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -978.114318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.114318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.783041 (E_RNA) where: Base-Base interactions energy: -681.200 where: short stacking energy: -293.903 Base-Backbone interact. energy: -0.479 local terms energy: -297.104782 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -67.004 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -82.491 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -902.087476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.087476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.970993 (E_RNA) where: Base-Base interactions energy: -611.267 where: short stacking energy: -282.588 Base-Backbone interact. energy: 0.757 local terms energy: -293.461830 where: bonds (distance) C4'-P energy: -60.626 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -72.662 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -874.074810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.074810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.418309 (E_RNA) where: Base-Base interactions energy: -634.403 where: short stacking energy: -253.829 Base-Backbone interact. energy: -0.793 local terms energy: -239.223096 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -69.365 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -800.088678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.088678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.102729 (E_RNA) where: Base-Base interactions energy: -533.160 where: short stacking energy: -237.370 Base-Backbone interact. energy: 1.341 local terms energy: -269.283747 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -57.897 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -743.531783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.531783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.992748 (E_RNA) where: Base-Base interactions energy: -516.684 where: short stacking energy: -224.234 Base-Backbone interact. energy: -0.084 local terms energy: -229.225258 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -56.275 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1143.185158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.185158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.026222 (E_RNA) where: Base-Base interactions energy: -796.728 where: short stacking energy: -337.894 Base-Backbone interact. energy: -3.556 local terms energy: -343.741579 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -67.423 flat angles C4'-P-C4' energy: -64.717 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -97.294 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: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1117.533261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.533261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.147900 (E_RNA) where: Base-Base interactions energy: -800.213 where: short stacking energy: -352.747 Base-Backbone interact. energy: -0.487 local terms energy: -317.447555 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -64.208 flat angles P-C4'-P energy: -50.635 tors. eta vs tors. theta energy: -100.030 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1044.727412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.727412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.248851 (E_RNA) where: Base-Base interactions energy: -720.473 where: short stacking energy: -307.955 Base-Backbone interact. energy: -0.685 local terms energy: -324.091375 where: bonds (distance) C4'-P energy: -64.493 bonds (distance) P-C4' energy: -64.132 flat angles C4'-P-C4' energy: -68.200 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -85.337 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: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1055.933543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.933543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.801371 (E_RNA) where: Base-Base interactions energy: -744.969 where: short stacking energy: -311.848 Base-Backbone interact. energy: -3.400 local terms energy: -308.432196 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -67.350 flat angles P-C4'-P energy: -47.749 tors. eta vs tors. theta energy: -88.589 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: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1000.202278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.202278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.117907 (E_RNA) where: Base-Base interactions energy: -712.601 where: short stacking energy: -299.797 Base-Backbone interact. energy: 0.119 local terms energy: -288.635235 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -84.366 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: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -979.645420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.645420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.496041 (E_RNA) where: Base-Base interactions energy: -677.716 where: short stacking energy: -296.996 Base-Backbone interact. energy: -4.384 local terms energy: -298.396308 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -59.616 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -82.841 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: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -879.052254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.052254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.616306 (E_RNA) where: Base-Base interactions energy: -601.421 where: short stacking energy: -250.943 Base-Backbone interact. energy: -0.302 local terms energy: -278.892748 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -67.764 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -72.710 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -923.983518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.983518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.017799 (E_RNA) where: Base-Base interactions energy: -659.208 where: short stacking energy: -281.701 Base-Backbone interact. energy: 4.056 local terms energy: -269.866106 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -74.977 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -794.521231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.521231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.251882 (E_RNA) where: Base-Base interactions energy: -548.605 where: short stacking energy: -240.299 Base-Backbone interact. energy: -3.632 local terms energy: -250.014558 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -57.747 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -58.534 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -825.748493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.748493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.419376 (E_RNA) where: Base-Base interactions energy: -573.543 where: short stacking energy: -236.444 Base-Backbone interact. energy: -0.502 local terms energy: -252.374632 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -60.975 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: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1127.465890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.465890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.560679 (E_RNA) where: Base-Base interactions energy: -788.579 where: short stacking energy: -334.923 Base-Backbone interact. energy: -2.611 local terms energy: -336.369974 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -63.993 flat angles C4'-P-C4' energy: -74.928 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -91.391 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1090.425529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.425529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.164818 (E_RNA) where: Base-Base interactions energy: -757.599 where: short stacking energy: -338.614 Base-Backbone interact. energy: 0.267 local terms energy: -333.833008 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -62.033 flat angles C4'-P-C4' energy: -69.926 flat angles P-C4'-P energy: -44.720 tors. eta vs tors. theta energy: -96.473 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: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1028.081953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.081953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.614148 (E_RNA) where: Base-Base interactions energy: -718.960 where: short stacking energy: -311.546 Base-Backbone interact. energy: 3.955 local terms energy: -313.610007 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -64.945 flat angles C4'-P-C4' energy: -71.022 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -84.925 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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1047.346665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.346665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.634318 (E_RNA) where: Base-Base interactions energy: -725.899 where: short stacking energy: -325.525 Base-Backbone interact. energy: -1.248 local terms energy: -320.487762 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -65.768 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -95.085 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: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -990.808153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.808153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.520840 (E_RNA) where: Base-Base interactions energy: -684.646 where: short stacking energy: -291.109 Base-Backbone interact. energy: -3.047 local terms energy: -303.827575 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -68.610 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -87.202 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: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -925.703470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.703470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.809601 (E_RNA) where: Base-Base interactions energy: -642.348 where: short stacking energy: -281.406 Base-Backbone interact. energy: -1.894 local terms energy: -283.568102 where: bonds (distance) C4'-P energy: -58.218 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -69.265 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: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -964.390543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.390543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.939933 (E_RNA) where: Base-Base interactions energy: -702.030 where: short stacking energy: -294.255 Base-Backbone interact. energy: -0.048 local terms energy: -264.861911 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -76.438 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -910.685842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.685842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.915409 (E_RNA) where: Base-Base interactions energy: -626.589 where: short stacking energy: -274.014 Base-Backbone interact. energy: 5.898 local terms energy: -291.224273 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -60.643 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -79.245 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: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -809.055000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.055000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.192927 (E_RNA) where: Base-Base interactions energy: -562.410 where: short stacking energy: -220.159 Base-Backbone interact. energy: -1.484 local terms energy: -250.299649 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -59.309 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -810.305468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.305468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.470458 (E_RNA) where: Base-Base interactions energy: -555.582 where: short stacking energy: -222.446 Base-Backbone interact. energy: -1.303 local terms energy: -255.585029 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -59.165 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: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1120.958628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.958628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.493560 (E_RNA) where: Base-Base interactions energy: -795.629 where: short stacking energy: -336.506 Base-Backbone interact. energy: -3.159 local terms energy: -322.705588 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -76.210 flat angles P-C4'-P energy: -49.063 tors. eta vs tors. theta energy: -93.245 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: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1103.989752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.989752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.333799 (E_RNA) where: Base-Base interactions energy: -773.597 where: short stacking energy: -317.772 Base-Backbone interact. energy: -0.447 local terms energy: -330.290175 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -71.952 flat angles P-C4'-P energy: -50.765 tors. eta vs tors. theta energy: -93.693 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: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1060.392372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.392372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.793474 (E_RNA) where: Base-Base interactions energy: -731.688 where: short stacking energy: -318.780 Base-Backbone interact. energy: -1.961 local terms energy: -328.143793 where: bonds (distance) C4'-P energy: -61.838 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -67.601 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -97.264 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1002.357682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.357682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.681809 (E_RNA) where: Base-Base interactions energy: -705.705 where: short stacking energy: -284.739 Base-Backbone interact. energy: -3.410 local terms energy: -293.566666 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -65.608 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -81.561 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -976.312030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.312030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.093567 (E_RNA) where: Base-Base interactions energy: -686.525 where: short stacking energy: -297.353 Base-Backbone interact. energy: 1.605 local terms energy: -292.174106 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -84.784 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -884.820257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.820257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.541781 (E_RNA) where: Base-Base interactions energy: -598.948 where: short stacking energy: -259.328 Base-Backbone interact. energy: 3.070 local terms energy: -290.664407 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -65.419 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -66.442 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -945.818681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.818681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.231852 (E_RNA) where: Base-Base interactions energy: -666.755 where: short stacking energy: -282.028 Base-Backbone interact. energy: -0.758 local terms energy: -278.718841 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -73.903 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -869.245017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.245017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.569978 (E_RNA) where: Base-Base interactions energy: -622.800 where: short stacking energy: -254.958 Base-Backbone interact. energy: -1.056 local terms energy: -246.713146 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -61.264 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -820.039953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.039953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.569876 (E_RNA) where: Base-Base interactions energy: -581.236 where: short stacking energy: -259.206 Base-Backbone interact. energy: 0.102 local terms energy: -246.436154 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -69.529 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -786.104952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.104952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.515956 (E_RNA) where: Base-Base interactions energy: -559.919 where: short stacking energy: -217.513 Base-Backbone interact. energy: -2.324 local terms energy: -229.273120 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -48.009 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1130.364596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.364596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.792110 (E_RNA) where: Base-Base interactions energy: -789.555 where: short stacking energy: -334.215 Base-Backbone interact. energy: -0.755 local terms energy: -340.481712 where: bonds (distance) C4'-P energy: -64.216 bonds (distance) P-C4' energy: -67.386 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -90.453 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: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1119.101280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.101280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.652585 (E_RNA) where: Base-Base interactions energy: -790.861 where: short stacking energy: -327.092 Base-Backbone interact. energy: -2.679 local terms energy: -326.112642 where: bonds (distance) C4'-P energy: -65.503 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -66.674 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -94.149 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: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1050.653106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.653106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.132983 (E_RNA) where: Base-Base interactions energy: -733.342 where: short stacking energy: -320.625 Base-Backbone interact. energy: 1.605 local terms energy: -319.396204 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -89.165 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: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1021.617845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.617845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.788775 (E_RNA) where: Base-Base interactions energy: -722.539 where: short stacking energy: -296.439 Base-Backbone interact. energy: 0.472 local terms energy: -301.721263 where: bonds (distance) C4'-P energy: -61.799 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -86.795 Dist. restrs. and SS energy: 2.171 (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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -995.781637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.781637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.269158 (E_RNA) where: Base-Base interactions energy: -700.071 where: short stacking energy: -311.778 Base-Backbone interact. energy: -0.661 local terms energy: -295.537393 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -45.972 tors. eta vs tors. theta energy: -84.329 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: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -985.559266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.559266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.347719 (E_RNA) where: Base-Base interactions energy: -706.289 where: short stacking energy: -303.587 Base-Backbone interact. energy: 0.051 local terms energy: -280.109985 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -85.639 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -882.706378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.706378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.097523 (E_RNA) where: Base-Base interactions energy: -612.876 where: short stacking energy: -275.737 Base-Backbone interact. energy: -1.678 local terms energy: -270.543018 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -75.671 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: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -853.221479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.221479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.592140 (E_RNA) where: Base-Base interactions energy: -587.383 where: short stacking energy: -239.125 Base-Backbone interact. energy: -1.531 local terms energy: -264.678170 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -62.543 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -71.416 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -844.112423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.112423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.999611 (E_RNA) where: Base-Base interactions energy: -590.697 where: short stacking energy: -246.657 Base-Backbone interact. energy: 0.521 local terms energy: -254.823809 where: bonds (distance) C4'-P energy: -61.103 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -59.539 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: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -802.911824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.911824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.506249 (E_RNA) where: Base-Base interactions energy: -579.810 where: short stacking energy: -231.838 Base-Backbone interact. energy: -1.815 local terms energy: -226.880957 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -57.740 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1131.808790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.808790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.280251 (E_RNA) where: Base-Base interactions energy: -804.538 where: short stacking energy: -347.403 Base-Backbone interact. energy: -2.163 local terms energy: -325.579827 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -70.717 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -101.889 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: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1096.134719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.134719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.098939 (E_RNA) where: Base-Base interactions energy: -773.987 where: short stacking energy: -338.314 Base-Backbone interact. energy: 1.569 local terms energy: -324.681485 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -70.904 flat angles C4'-P-C4' energy: -68.042 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -93.458 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: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1067.602906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.602906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.490080 (E_RNA) where: Base-Base interactions energy: -761.556 where: short stacking energy: -321.750 Base-Backbone interact. energy: -1.902 local terms energy: -305.031660 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -59.870 flat angles C4'-P-C4' energy: -68.847 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -80.757 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: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1015.130913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.130913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.639159 (E_RNA) where: Base-Base interactions energy: -719.782 where: short stacking energy: -293.403 Base-Backbone interact. energy: -3.560 local terms energy: -292.297400 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -63.111 flat angles P-C4'-P energy: -47.038 tors. eta vs tors. theta energy: -84.098 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: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -978.057727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.057727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.759747 (E_RNA) where: Base-Base interactions energy: -690.479 where: short stacking energy: -292.904 Base-Backbone interact. energy: 2.197 local terms energy: -290.478240 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -92.943 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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -968.427776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.427776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.192438 (E_RNA) where: Base-Base interactions energy: -682.230 where: short stacking energy: -297.783 Base-Backbone interact. energy: 2.488 local terms energy: -289.449864 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -86.972 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: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -882.476994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.476994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.181404 (E_RNA) where: Base-Base interactions energy: -601.554 where: short stacking energy: -277.446 Base-Backbone interact. energy: -2.207 local terms energy: -280.419801 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -71.886 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -867.833720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.833720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.022978 (E_RNA) where: Base-Base interactions energy: -593.438 where: short stacking energy: -257.289 Base-Backbone interact. energy: -1.877 local terms energy: -272.707470 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -74.993 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -835.410821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.410821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.526113 (E_RNA) where: Base-Base interactions energy: -588.123 where: short stacking energy: -247.683 Base-Backbone interact. energy: -2.285 local terms energy: -250.117732 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -855.130269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.130269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.639100 (E_RNA) where: Base-Base interactions energy: -602.639 where: short stacking energy: -261.202 Base-Backbone interact. energy: -1.284 local terms energy: -251.715578 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -63.714 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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1116.168998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.168998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.366662 (E_RNA) where: Base-Base interactions energy: -776.929 where: short stacking energy: -328.499 Base-Backbone interact. energy: -3.302 local terms energy: -336.135528 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -67.517 flat angles C4'-P-C4' energy: -67.603 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -93.500 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: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1112.721232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.721232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.379467 (E_RNA) where: Base-Base interactions energy: -757.720 where: short stacking energy: -327.468 Base-Backbone interact. energy: -2.151 local terms energy: -353.507723 where: bonds (distance) C4'-P energy: -62.132 bonds (distance) P-C4' energy: -71.177 flat angles C4'-P-C4' energy: -70.510 flat angles P-C4'-P energy: -55.412 tors. eta vs tors. theta energy: -94.277 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: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1076.943348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.943348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.293224 (E_RNA) where: Base-Base interactions energy: -752.983 where: short stacking energy: -322.544 Base-Backbone interact. energy: -1.783 local terms energy: -322.527278 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -63.968 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -97.657 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: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1065.957590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.957590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.119341 (E_RNA) where: Base-Base interactions energy: -754.607 where: short stacking energy: -310.949 Base-Backbone interact. energy: -1.114 local terms energy: -310.398702 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -60.535 flat angles C4'-P-C4' energy: -66.472 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -87.385 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1003.419061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.419061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.692333 (E_RNA) where: Base-Base interactions energy: -720.778 where: short stacking energy: -295.575 Base-Backbone interact. energy: 1.014 local terms energy: -283.928508 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -78.982 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -958.857540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.857540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.049266 (E_RNA) where: Base-Base interactions energy: -669.586 where: short stacking energy: -300.774 Base-Backbone interact. energy: -0.609 local terms energy: -289.854497 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -44.848 tors. eta vs tors. theta energy: -83.091 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -865.939519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.939519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.683554 (E_RNA) where: Base-Base interactions energy: -571.178 where: short stacking energy: -249.568 Base-Backbone interact. energy: -0.477 local terms energy: -295.028537 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -66.536 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -77.163 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: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -844.884547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.884547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.498541 (E_RNA) where: Base-Base interactions energy: -597.548 where: short stacking energy: -254.882 Base-Backbone interact. energy: -1.204 local terms energy: -252.747272 where: bonds (distance) C4'-P energy: -55.955 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -843.653573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.653573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.250340 (E_RNA) where: Base-Base interactions energy: -584.600 where: short stacking energy: -240.953 Base-Backbone interact. energy: -2.119 local terms energy: -257.531486 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -56.409 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -64.986 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -785.194399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.194399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.442500 (E_RNA) where: Base-Base interactions energy: -566.523 where: short stacking energy: -223.612 Base-Backbone interact. energy: 3.981 local terms energy: -223.900538 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -49.991 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: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1124.328048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.328048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.731876 (E_RNA) where: Base-Base interactions energy: -786.501 where: short stacking energy: -331.589 Base-Backbone interact. energy: -0.078 local terms energy: -338.152258 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -69.402 flat angles C4'-P-C4' energy: -70.244 flat angles P-C4'-P energy: -56.399 tors. eta vs tors. theta energy: -89.946 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1106.456294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.456294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.789021 (E_RNA) where: Base-Base interactions energy: -781.520 where: short stacking energy: -333.487 Base-Backbone interact. energy: -0.460 local terms energy: -324.809340 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -62.264 flat angles C4'-P-C4' energy: -63.969 flat angles P-C4'-P energy: -46.633 tors. eta vs tors. theta energy: -96.285 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: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1076.352984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.352984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.047417 (E_RNA) where: Base-Base interactions energy: -752.555 where: short stacking energy: -327.122 Base-Backbone interact. energy: 1.487 local terms energy: -325.980009 where: bonds (distance) C4'-P energy: -59.473 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -70.643 flat angles P-C4'-P energy: -47.485 tors. eta vs tors. theta energy: -91.302 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1028.981163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.981163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.914486 (E_RNA) where: Base-Base interactions energy: -727.731 where: short stacking energy: -300.732 Base-Backbone interact. energy: -2.274 local terms energy: -299.910186 where: bonds (distance) C4'-P energy: -59.676 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -85.738 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1024.803049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.803049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.415896 (E_RNA) where: Base-Base interactions energy: -718.111 where: short stacking energy: -297.285 Base-Backbone interact. energy: -0.862 local terms energy: -306.442693 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -67.435 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -80.069 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: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -960.414321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.414321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.268593 (E_RNA) where: Base-Base interactions energy: -674.497 where: short stacking energy: -300.689 Base-Backbone interact. energy: -0.871 local terms energy: -285.900573 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -69.534 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -86.239 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: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -869.535820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.535820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.949950 (E_RNA) where: Base-Base interactions energy: -619.052 where: short stacking energy: -259.279 Base-Backbone interact. energy: -0.624 local terms energy: -255.274103 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 5.414 (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: 310 Temperature: 1.250000 Total energy: -817.211422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.211422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.976004 (E_RNA) where: Base-Base interactions energy: -576.878 where: short stacking energy: -250.399 Base-Backbone interact. energy: -1.649 local terms energy: -240.448706 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -62.861 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -833.630598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.630598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.393900 (E_RNA) where: Base-Base interactions energy: -575.394 where: short stacking energy: -263.266 Base-Backbone interact. energy: 0.737 local terms energy: -259.737112 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -64.995 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: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -803.898536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.898536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.004485 (E_RNA) where: Base-Base interactions energy: -544.518 where: short stacking energy: -236.895 Base-Backbone interact. energy: -3.235 local terms energy: -257.251091 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -60.645 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: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1134.807096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.807096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.203971 (E_RNA) where: Base-Base interactions energy: -786.794 where: short stacking energy: -347.157 Base-Backbone interact. energy: -1.033 local terms energy: -347.376887 where: bonds (distance) C4'-P energy: -66.315 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -75.040 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -96.952 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1109.613186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.613186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.770681 (E_RNA) where: Base-Base interactions energy: -781.557 where: short stacking energy: -330.480 Base-Backbone interact. energy: -1.263 local terms energy: -326.951340 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -65.171 flat angles C4'-P-C4' energy: -66.902 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -96.169 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: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1042.224011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.224011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.016218 (E_RNA) where: Base-Base interactions energy: -726.543 where: short stacking energy: -306.460 Base-Backbone interact. energy: -3.221 local terms energy: -313.252263 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -71.847 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -84.728 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: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1054.606521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.606521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.244168 (E_RNA) where: Base-Base interactions energy: -731.933 where: short stacking energy: -312.815 Base-Backbone interact. energy: -2.188 local terms energy: -322.123603 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -65.201 flat angles C4'-P-C4' energy: -70.016 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -90.147 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: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1015.716132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.716132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.917888 (E_RNA) where: Base-Base interactions energy: -711.707 where: short stacking energy: -293.950 Base-Backbone interact. energy: 1.739 local terms energy: -306.949689 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -84.912 Dist. restrs. and SS energy: 1.202 (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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -984.324423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.324423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.098395 (E_RNA) where: Base-Base interactions energy: -672.637 where: short stacking energy: -281.665 Base-Backbone interact. energy: -2.346 local terms energy: -310.115097 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -64.882 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -89.126 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -870.759976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.759976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.249522 (E_RNA) where: Base-Base interactions energy: -609.065 where: short stacking energy: -261.287 Base-Backbone interact. energy: 0.615 local terms energy: -267.798983 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -70.305 Dist. restrs. and SS energy: 5.490 (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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -855.030123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.030123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.043749 (E_RNA) where: Base-Base interactions energy: -597.034 where: short stacking energy: -256.219 Base-Backbone interact. energy: 3.090 local terms energy: -263.099371 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -68.691 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -826.826101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.826101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.480463 (E_RNA) where: Base-Base interactions energy: -567.870 where: short stacking energy: -245.930 Base-Backbone interact. energy: -0.752 local terms energy: -258.858250 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -64.617 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -799.829674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.829674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.410577 (E_RNA) where: Base-Base interactions energy: -573.761 where: short stacking energy: -241.839 Base-Backbone interact. energy: -0.916 local terms energy: -230.733469 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -56.630 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1127.488193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.488193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.538318 (E_RNA) where: Base-Base interactions energy: -789.801 where: short stacking energy: -331.651 Base-Backbone interact. energy: -0.888 local terms energy: -336.849508 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -71.395 flat angles P-C4'-P energy: -54.444 tors. eta vs tors. theta energy: -92.265 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1116.931833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.931833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.688597 (E_RNA) where: Base-Base interactions energy: -790.695 where: short stacking energy: -348.446 Base-Backbone interact. energy: -1.880 local terms energy: -325.113810 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -63.338 flat angles C4'-P-C4' energy: -71.040 flat angles P-C4'-P energy: -44.912 tors. eta vs tors. theta energy: -92.305 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: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1064.566870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.566870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.347309 (E_RNA) where: Base-Base interactions energy: -751.953 where: short stacking energy: -324.760 Base-Backbone interact. energy: -1.341 local terms energy: -312.052751 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -94.684 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: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1023.884290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.884290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.674853 (E_RNA) where: Base-Base interactions energy: -712.015 where: short stacking energy: -299.197 Base-Backbone interact. energy: -2.438 local terms energy: -310.221786 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -85.804 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1019.260991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.260991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.724639 (E_RNA) where: Base-Base interactions energy: -703.141 where: short stacking energy: -303.085 Base-Backbone interact. energy: -0.995 local terms energy: -315.588315 where: bonds (distance) C4'-P energy: -56.390 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -67.668 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -89.302 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -988.587694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.587694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.091164 (E_RNA) where: Base-Base interactions energy: -692.017 where: short stacking energy: -296.560 Base-Backbone interact. energy: 2.010 local terms energy: -299.083956 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -61.321 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -82.485 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -864.563860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.563860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.522838 (E_RNA) where: Base-Base interactions energy: -600.412 where: short stacking energy: -269.329 Base-Backbone interact. energy: -0.331 local terms energy: -265.779961 where: bonds (distance) C4'-P energy: -56.701 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -73.498 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: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -861.578021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.578021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.080322 (E_RNA) where: Base-Base interactions energy: -589.297 where: short stacking energy: -242.844 Base-Backbone interact. energy: 1.574 local terms energy: -274.357090 where: bonds (distance) C4'-P energy: -54.189 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -63.967 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -825.547928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.547928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.075615 (E_RNA) where: Base-Base interactions energy: -566.750 where: short stacking energy: -240.971 Base-Backbone interact. energy: 4.912 local terms energy: -264.237249 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -753.089484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.089484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.031878 (E_RNA) where: Base-Base interactions energy: -534.399 where: short stacking energy: -226.367 Base-Backbone interact. energy: 0.986 local terms energy: -235.617916 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 15.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1126.907995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.907995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.333153 (E_RNA) where: Base-Base interactions energy: -790.796 where: short stacking energy: -328.095 Base-Backbone interact. energy: -3.013 local terms energy: -333.524944 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -73.186 flat angles C4'-P-C4' energy: -67.857 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -95.083 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1116.685775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.685775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.053327 (E_RNA) where: Base-Base interactions energy: -791.800 where: short stacking energy: -341.029 Base-Backbone interact. energy: -1.000 local terms energy: -324.252637 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -75.104 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -85.728 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1080.943103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.943103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.184626 (E_RNA) where: Base-Base interactions energy: -757.134 where: short stacking energy: -321.422 Base-Backbone interact. energy: -0.567 local terms energy: -323.483438 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -73.248 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -84.423 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1008.450054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.450054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.248333 (E_RNA) where: Base-Base interactions energy: -711.098 where: short stacking energy: -302.128 Base-Backbone interact. energy: 0.545 local terms energy: -298.695634 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -67.056 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -85.374 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: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1025.271192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.271192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.815811 (E_RNA) where: Base-Base interactions energy: -702.328 where: short stacking energy: -289.443 Base-Backbone interact. energy: -0.606 local terms energy: -322.882070 where: bonds (distance) C4'-P energy: -62.996 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -87.779 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -963.551361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.551361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.892513 (E_RNA) where: Base-Base interactions energy: -668.642 where: short stacking energy: -293.735 Base-Backbone interact. energy: -0.775 local terms energy: -294.475631 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -89.275 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -884.859242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.859242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.484961 (E_RNA) where: Base-Base interactions energy: -608.545 where: short stacking energy: -264.491 Base-Backbone interact. energy: 8.205 local terms energy: -286.145374 where: bonds (distance) C4'-P energy: -58.799 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -71.922 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -835.132947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.132947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.842969 (E_RNA) where: Base-Base interactions energy: -565.706 where: short stacking energy: -242.890 Base-Backbone interact. energy: -1.043 local terms energy: -271.093511 where: bonds (distance) C4'-P energy: -59.206 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -826.034416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.034416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.199472 (E_RNA) where: Base-Base interactions energy: -576.634 where: short stacking energy: -248.179 Base-Backbone interact. energy: -2.262 local terms energy: -248.303472 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -68.668 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -787.009067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.009067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.138722 (E_RNA) where: Base-Base interactions energy: -565.679 where: short stacking energy: -243.192 Base-Backbone interact. energy: 4.414 local terms energy: -226.873075 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -65.551 Dist. restrs. and SS energy: 1.130 (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: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1136.792637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.792637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.064298 (E_RNA) where: Base-Base interactions energy: -800.378 where: short stacking energy: -335.756 Base-Backbone interact. energy: -2.109 local terms energy: -334.577431 where: bonds (distance) C4'-P energy: -61.964 bonds (distance) P-C4' energy: -60.302 flat angles C4'-P-C4' energy: -71.238 flat angles P-C4'-P energy: -48.791 tors. eta vs tors. theta energy: -92.282 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1113.606988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.606988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.768973 (E_RNA) where: Base-Base interactions energy: -785.317 where: short stacking energy: -334.352 Base-Backbone interact. energy: -2.813 local terms energy: -325.638819 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -61.530 flat angles C4'-P-C4' energy: -66.775 flat angles P-C4'-P energy: -47.197 tors. eta vs tors. theta energy: -93.194 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1076.552538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.552538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.010234 (E_RNA) where: Base-Base interactions energy: -746.946 where: short stacking energy: -314.848 Base-Backbone interact. energy: -1.446 local terms energy: -328.618434 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -67.320 flat angles C4'-P-C4' energy: -73.000 flat angles P-C4'-P energy: -49.517 tors. eta vs tors. theta energy: -89.264 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1014.252188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.252188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.274012 (E_RNA) where: Base-Base interactions energy: -725.400 where: short stacking energy: -294.214 Base-Backbone interact. energy: -1.790 local terms energy: -288.083291 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -83.233 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -989.923138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.923138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.513662 (E_RNA) where: Base-Base interactions energy: -680.842 where: short stacking energy: -299.597 Base-Backbone interact. energy: -1.108 local terms energy: -308.564068 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -65.796 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -85.214 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1004.190799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.190799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.799818 (E_RNA) where: Base-Base interactions energy: -711.109 where: short stacking energy: -306.268 Base-Backbone interact. energy: 1.194 local terms energy: -294.884552 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -81.621 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: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -854.971203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.971203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.152912 (E_RNA) where: Base-Base interactions energy: -590.441 where: short stacking energy: -256.491 Base-Backbone interact. energy: 4.833 local terms energy: -270.544652 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -69.971 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -73.193 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -856.127643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.127643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.719001 (E_RNA) where: Base-Base interactions energy: -602.062 where: short stacking energy: -245.654 Base-Backbone interact. energy: -1.848 local terms energy: -252.808399 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -835.130550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.130550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.448534 (E_RNA) where: Base-Base interactions energy: -594.224 where: short stacking energy: -259.664 Base-Backbone interact. energy: 5.195 local terms energy: -249.419747 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -75.472 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -820.031475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.031475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.675342 (E_RNA) where: Base-Base interactions energy: -558.652 where: short stacking energy: -233.819 Base-Backbone interact. energy: -0.702 local terms energy: -261.321340 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1125.901598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.901598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.248001 (E_RNA) where: Base-Base interactions energy: -776.024 where: short stacking energy: -339.145 Base-Backbone interact. energy: -3.531 local terms energy: -346.692173 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -63.941 flat angles C4'-P-C4' energy: -71.240 flat angles P-C4'-P energy: -60.216 tors. eta vs tors. theta energy: -94.363 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1115.698607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.698607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.225717 (E_RNA) where: Base-Base interactions energy: -798.219 where: short stacking energy: -330.076 Base-Backbone interact. energy: 0.135 local terms energy: -318.142162 where: bonds (distance) C4'-P energy: -65.538 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -91.657 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: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1085.646753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.646753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.155077 (E_RNA) where: Base-Base interactions energy: -763.031 where: short stacking energy: -322.079 Base-Backbone interact. energy: -1.513 local terms energy: -321.611854 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -63.009 flat angles C4'-P-C4' energy: -71.537 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -88.341 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1042.246852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.246852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.134534 (E_RNA) where: Base-Base interactions energy: -708.590 where: short stacking energy: -307.623 Base-Backbone interact. energy: -2.920 local terms energy: -331.624338 where: bonds (distance) C4'-P energy: -62.590 bonds (distance) P-C4' energy: -67.852 flat angles C4'-P-C4' energy: -70.373 flat angles P-C4'-P energy: -51.310 tors. eta vs tors. theta energy: -79.499 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: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1015.615607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.615607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.989327 (E_RNA) where: Base-Base interactions energy: -703.962 where: short stacking energy: -310.342 Base-Backbone interact. energy: 0.573 local terms energy: -312.600177 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -68.025 flat angles P-C4'-P energy: -48.568 tors. eta vs tors. theta energy: -91.218 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: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -952.204334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.204334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.814692 (E_RNA) where: Base-Base interactions energy: -681.448 where: short stacking energy: -289.142 Base-Backbone interact. energy: -0.374 local terms energy: -271.992619 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -83.228 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: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -886.080383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.080383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.404545 (E_RNA) where: Base-Base interactions energy: -602.707 where: short stacking energy: -273.740 Base-Backbone interact. energy: -1.238 local terms energy: -286.459742 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -64.834 flat angles P-C4'-P energy: -44.926 tors. eta vs tors. theta energy: -82.553 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -855.061369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.061369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.558676 (E_RNA) where: Base-Base interactions energy: -595.023 where: short stacking energy: -253.635 Base-Backbone interact. energy: -2.328 local terms energy: -258.207327 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -59.123 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -820.973301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.973301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.291518 (E_RNA) where: Base-Base interactions energy: -550.492 where: short stacking energy: -242.437 Base-Backbone interact. energy: -1.897 local terms energy: -268.902670 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -70.565 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -804.715567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.715567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.162570 (E_RNA) where: Base-Base interactions energy: -550.384 where: short stacking energy: -231.278 Base-Backbone interact. energy: -1.076 local terms energy: -253.703289 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -61.877 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1147.519519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.519519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.760609 (E_RNA) where: Base-Base interactions energy: -804.077 where: short stacking energy: -339.215 Base-Backbone interact. energy: -1.547 local terms energy: -342.136120 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -71.596 flat angles P-C4'-P energy: -60.439 tors. eta vs tors. theta energy: -96.092 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: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1110.771947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.771947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.559091 (E_RNA) where: Base-Base interactions energy: -793.702 where: short stacking energy: -331.015 Base-Backbone interact. energy: -2.350 local terms energy: -315.507516 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -66.938 flat angles P-C4'-P energy: -46.577 tors. eta vs tors. theta energy: -96.141 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1073.418303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.418303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.924810 (E_RNA) where: Base-Base interactions energy: -757.892 where: short stacking energy: -323.928 Base-Backbone interact. energy: -0.642 local terms energy: -315.391550 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -59.650 flat angles C4'-P-C4' energy: -68.543 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -93.485 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1032.031160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.031160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.275442 (E_RNA) where: Base-Base interactions energy: -706.081 where: short stacking energy: -295.807 Base-Backbone interact. energy: -1.049 local terms energy: -325.145817 where: bonds (distance) C4'-P energy: -62.460 bonds (distance) P-C4' energy: -63.040 flat angles C4'-P-C4' energy: -63.410 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -86.745 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1011.703537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.703537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.189506 (E_RNA) where: Base-Base interactions energy: -706.687 where: short stacking energy: -306.026 Base-Backbone interact. energy: -0.635 local terms energy: -304.867727 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -66.568 flat angles C4'-P-C4' energy: -70.758 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -89.598 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -958.027978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.027978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.864026 (E_RNA) where: Base-Base interactions energy: -689.162 where: short stacking energy: -281.127 Base-Backbone interact. energy: 0.258 local terms energy: -269.959929 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -73.822 Dist. restrs. and SS energy: 0.836 (S_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: 316 Temperature: 1.200000 Total energy: -873.856484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.856484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.613606 (E_RNA) where: Base-Base interactions energy: -597.973 where: short stacking energy: -259.358 Base-Backbone interact. energy: 0.791 local terms energy: -277.432266 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -60.947 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -70.799 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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -842.824546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.824546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.442463 (E_RNA) where: Base-Base interactions energy: -556.831 where: short stacking energy: -248.555 Base-Backbone interact. energy: -0.614 local terms energy: -287.996740 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -63.541 flat angles C4'-P-C4' energy: -59.027 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -74.222 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -793.663449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.663449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.213271 (E_RNA) where: Base-Base interactions energy: -573.501 where: short stacking energy: -243.838 Base-Backbone interact. energy: 7.362 local terms energy: -230.074290 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -816.408029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.408029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.662769 (E_RNA) where: Base-Base interactions energy: -561.135 where: short stacking energy: -251.818 Base-Backbone interact. energy: 5.501 local terms energy: -264.028388 where: bonds (distance) C4'-P energy: -57.087 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -66.484 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1144.723508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.723508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.103861 (E_RNA) where: Base-Base interactions energy: -787.853 where: short stacking energy: -351.228 Base-Backbone interact. energy: -2.264 local terms energy: -354.987272 where: bonds (distance) C4'-P energy: -67.506 bonds (distance) P-C4' energy: -68.295 flat angles C4'-P-C4' energy: -77.755 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -95.364 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: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1105.239119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.239119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.709367 (E_RNA) where: Base-Base interactions energy: -762.467 where: short stacking energy: -325.479 Base-Backbone interact. energy: 1.941 local terms energy: -345.183242 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -78.572 flat angles P-C4'-P energy: -51.518 tors. eta vs tors. theta energy: -91.624 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: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1107.829229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.829229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.124461 (E_RNA) where: Base-Base interactions energy: -774.191 where: short stacking energy: -330.505 Base-Backbone interact. energy: -2.256 local terms energy: -331.678047 where: bonds (distance) C4'-P energy: -56.502 bonds (distance) P-C4' energy: -65.131 flat angles C4'-P-C4' energy: -73.065 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -93.223 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1057.421538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.421538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.109779 (E_RNA) where: Base-Base interactions energy: -731.709 where: short stacking energy: -320.716 Base-Backbone interact. energy: -1.060 local terms energy: -325.340621 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -64.002 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -95.442 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: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1020.507233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.507233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.276254 (E_RNA) where: Base-Base interactions energy: -715.281 where: short stacking energy: -304.223 Base-Backbone interact. energy: -1.809 local terms energy: -304.185891 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -92.587 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: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -947.364309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.364309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.017484 (E_RNA) where: Base-Base interactions energy: -663.406 where: short stacking energy: -291.776 Base-Backbone interact. energy: 1.103 local terms energy: -287.715383 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -81.549 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: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -870.131618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.131618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.709902 (E_RNA) where: Base-Base interactions energy: -610.495 where: short stacking energy: -247.248 Base-Backbone interact. energy: -3.047 local terms energy: -257.167927 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -65.517 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: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -813.469189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.469189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.985659 (E_RNA) where: Base-Base interactions energy: -553.449 where: short stacking energy: -226.608 Base-Backbone interact. energy: -1.154 local terms energy: -259.382179 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -60.687 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -57.910 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: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -830.627964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.627964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.730675 (E_RNA) where: Base-Base interactions energy: -575.031 where: short stacking energy: -241.387 Base-Backbone interact. energy: 4.288 local terms energy: -265.987744 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -65.117 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -816.431908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.431908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.639858 (E_RNA) where: Base-Base interactions energy: -569.594 where: short stacking energy: -247.217 Base-Backbone interact. energy: -0.194 local terms energy: -248.852487 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -62.168 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1136.488924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.488924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.776991 (E_RNA) where: Base-Base interactions energy: -792.793 where: short stacking energy: -340.683 Base-Backbone interact. energy: -2.947 local terms energy: -341.037159 where: bonds (distance) C4'-P energy: -64.054 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -73.069 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -95.448 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: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1095.401640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.401640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.885297 (E_RNA) where: Base-Base interactions energy: -772.560 where: short stacking energy: -339.112 Base-Backbone interact. energy: 1.044 local terms energy: -324.369622 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -70.989 flat angles P-C4'-P energy: -48.087 tors. eta vs tors. theta energy: -89.613 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: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1077.638203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.638203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.986893 (E_RNA) where: Base-Base interactions energy: -741.025 where: short stacking energy: -328.145 Base-Backbone interact. energy: -0.283 local terms energy: -336.678765 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -59.713 flat angles C4'-P-C4' energy: -67.033 flat angles P-C4'-P energy: -58.240 tors. eta vs tors. theta energy: -96.504 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1043.729173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.729173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.318728 (E_RNA) where: Base-Base interactions energy: -723.819 where: short stacking energy: -302.385 Base-Backbone interact. energy: -2.793 local terms energy: -317.706966 where: bonds (distance) C4'-P energy: -62.582 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -67.596 flat angles P-C4'-P energy: -47.721 tors. eta vs tors. theta energy: -84.881 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1004.935019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.935019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.346234 (E_RNA) where: Base-Base interactions energy: -700.075 where: short stacking energy: -301.419 Base-Backbone interact. energy: -2.589 local terms energy: -302.681466 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -63.523 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -85.314 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: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -949.293888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.293888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.584289 (E_RNA) where: Base-Base interactions energy: -665.556 where: short stacking energy: -289.417 Base-Backbone interact. energy: 0.023 local terms energy: -285.051285 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -75.995 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: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -887.260318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.260318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.910611 (E_RNA) where: Base-Base interactions energy: -614.702 where: short stacking energy: -249.098 Base-Backbone interact. energy: 1.598 local terms energy: -275.806139 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -65.033 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -72.619 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -826.665971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.665971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.797799 (E_RNA) where: Base-Base interactions energy: -581.221 where: short stacking energy: -237.259 Base-Backbone interact. energy: -0.135 local terms energy: -246.441549 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -61.140 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -803.294436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.294436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.505260 (E_RNA) where: Base-Base interactions energy: -577.786 where: short stacking energy: -240.592 Base-Backbone interact. energy: -0.530 local terms energy: -227.189388 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -66.352 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -808.375945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.375945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.359417 (E_RNA) where: Base-Base interactions energy: -580.554 where: short stacking energy: -244.192 Base-Backbone interact. energy: -1.529 local terms energy: -229.276415 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: 2.983 (S_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: 319 Temperature: 0.900000 Total energy: -1140.829242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.829242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.157238 (E_RNA) where: Base-Base interactions energy: -803.004 where: short stacking energy: -345.873 Base-Backbone interact. energy: -1.849 local terms energy: -336.304068 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -69.836 flat angles P-C4'-P energy: -53.761 tors. eta vs tors. theta energy: -92.881 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1103.668616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.668616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.037307 (E_RNA) where: Base-Base interactions energy: -762.987 where: short stacking energy: -337.429 Base-Backbone interact. energy: 0.678 local terms energy: -341.727876 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -77.442 flat angles P-C4'-P energy: -53.175 tors. eta vs tors. theta energy: -98.305 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1096.787059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.787059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.167465 (E_RNA) where: Base-Base interactions energy: -759.874 where: short stacking energy: -327.078 Base-Backbone interact. energy: -2.687 local terms energy: -334.606641 where: bonds (distance) C4'-P energy: -69.962 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -99.998 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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1060.969207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.969207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.543431 (E_RNA) where: Base-Base interactions energy: -733.006 where: short stacking energy: -309.463 Base-Backbone interact. energy: -2.356 local terms energy: -326.181257 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -63.598 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -91.847 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: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -984.075522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.075522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.286158 (E_RNA) where: Base-Base interactions energy: -706.112 where: short stacking energy: -292.974 Base-Backbone interact. energy: -1.783 local terms energy: -276.390590 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -63.219 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -80.012 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -917.994863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.994863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.718446 (E_RNA) where: Base-Base interactions energy: -622.967 where: short stacking energy: -267.646 Base-Backbone interact. energy: -2.639 local terms energy: -296.112028 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -79.905 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -945.318168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.318168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.085812 (E_RNA) where: Base-Base interactions energy: -652.656 where: short stacking energy: -269.265 Base-Backbone interact. energy: -0.281 local terms energy: -294.148649 where: bonds (distance) C4'-P energy: -63.941 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -68.317 flat angles P-C4'-P energy: -45.627 tors. eta vs tors. theta energy: -76.185 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -849.831073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.831073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.137425 (E_RNA) where: Base-Base interactions energy: -588.208 where: short stacking energy: -259.409 Base-Backbone interact. energy: -1.212 local terms energy: -261.716719 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -66.352 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -65.457 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -842.056286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.056286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.090215 (E_RNA) where: Base-Base interactions energy: -579.363 where: short stacking energy: -244.863 Base-Backbone interact. energy: 3.460 local terms energy: -267.186974 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -74.418 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -787.361177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.361177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.882962 (E_RNA) where: Base-Base interactions energy: -580.813 where: short stacking energy: -249.164 Base-Backbone interact. energy: -0.483 local terms energy: -208.586883 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 2.522 (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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1124.750833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.750833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.358702 (E_RNA) where: Base-Base interactions energy: -773.334 where: short stacking energy: -334.274 Base-Backbone interact. energy: 0.733 local terms energy: -352.756914 where: bonds (distance) C4'-P energy: -63.579 bonds (distance) P-C4' energy: -69.206 flat angles C4'-P-C4' energy: -76.325 flat angles P-C4'-P energy: -56.290 tors. eta vs tors. theta energy: -87.357 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1082.144591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.144591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.903882 (E_RNA) where: Base-Base interactions energy: -746.123 where: short stacking energy: -325.605 Base-Backbone interact. energy: 0.099 local terms energy: -336.879014 where: bonds (distance) C4'-P energy: -64.990 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -72.957 flat angles P-C4'-P energy: -51.682 tors. eta vs tors. theta energy: -87.877 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1095.293488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.293488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.569116 (E_RNA) where: Base-Base interactions energy: -767.936 where: short stacking energy: -333.128 Base-Backbone interact. energy: -0.235 local terms energy: -327.398569 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -65.196 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -99.668 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: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1063.037884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.037884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.421349 (E_RNA) where: Base-Base interactions energy: -748.557 where: short stacking energy: -327.527 Base-Backbone interact. energy: -0.483 local terms energy: -314.381812 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -72.615 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -95.519 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: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1003.705413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.705413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.070653 (E_RNA) where: Base-Base interactions energy: -712.051 where: short stacking energy: -299.430 Base-Backbone interact. energy: 0.253 local terms energy: -292.272356 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -71.055 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -85.621 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: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -902.078738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.078738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.299338 (E_RNA) where: Base-Base interactions energy: -635.902 where: short stacking energy: -261.922 Base-Backbone interact. energy: -0.538 local terms energy: -272.859385 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -922.903528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.903528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.131001 (E_RNA) where: Base-Base interactions energy: -652.469 where: short stacking energy: -287.229 Base-Backbone interact. energy: -0.757 local terms energy: -270.905166 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -78.154 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: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -829.593073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.593073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.091482 (E_RNA) where: Base-Base interactions energy: -579.348 where: short stacking energy: -246.513 Base-Backbone interact. energy: -1.969 local terms energy: -249.773901 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -809.539826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.539826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.945168 (E_RNA) where: Base-Base interactions energy: -563.665 where: short stacking energy: -230.802 Base-Backbone interact. energy: 0.107 local terms energy: -252.386717 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -60.970 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -833.299210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.299210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.924598 (E_RNA) where: Base-Base interactions energy: -583.852 where: short stacking energy: -254.827 Base-Backbone interact. energy: -0.608 local terms energy: -249.464513 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -70.826 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1125.123413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.123413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.388599 (E_RNA) where: Base-Base interactions energy: -804.125 where: short stacking energy: -340.317 Base-Backbone interact. energy: -1.265 local terms energy: -319.999474 where: bonds (distance) C4'-P energy: -60.394 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -90.626 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: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1070.710694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.710694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.238667 (E_RNA) where: Base-Base interactions energy: -750.938 where: short stacking energy: -323.488 Base-Backbone interact. energy: -2.109 local terms energy: -318.191747 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -67.155 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -89.641 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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1074.751285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.751285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.303861 (E_RNA) where: Base-Base interactions energy: -746.720 where: short stacking energy: -331.348 Base-Backbone interact. energy: -1.875 local terms energy: -326.709572 where: bonds (distance) C4'-P energy: -57.512 bonds (distance) P-C4' energy: -59.445 flat angles C4'-P-C4' energy: -66.929 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -97.503 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1058.658587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.658587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.279219 (E_RNA) where: Base-Base interactions energy: -735.004 where: short stacking energy: -306.632 Base-Backbone interact. energy: -1.527 local terms energy: -322.747734 where: bonds (distance) C4'-P energy: -64.948 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -88.637 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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -966.290267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.290267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.297841 (E_RNA) where: Base-Base interactions energy: -699.654 where: short stacking energy: -301.897 Base-Backbone interact. energy: -0.277 local terms energy: -267.366526 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -78.586 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: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -969.573196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.573196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.957305 (E_RNA) where: Base-Base interactions energy: -692.368 where: short stacking energy: -294.073 Base-Backbone interact. energy: -2.589 local terms energy: -275.000328 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -81.687 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -929.220141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.220141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.467961 (E_RNA) where: Base-Base interactions energy: -640.190 where: short stacking energy: -282.099 Base-Backbone interact. energy: -0.034 local terms energy: -293.243851 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -65.244 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -81.334 Dist. restrs. and SS energy: 4.248 (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: 321 Temperature: 1.250000 Total energy: -859.445925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.445925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.497772 (E_RNA) where: Base-Base interactions energy: -588.098 where: short stacking energy: -254.282 Base-Backbone interact. energy: -1.280 local terms energy: -271.119930 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -50.636 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -799.490962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.490962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.916249 (E_RNA) where: Base-Base interactions energy: -562.430 where: short stacking energy: -242.778 Base-Backbone interact. energy: -1.290 local terms energy: -237.196335 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -807.594652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.594652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.839941 (E_RNA) where: Base-Base interactions energy: -551.730 where: short stacking energy: -227.378 Base-Backbone interact. energy: 0.426 local terms energy: -257.535957 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -61.546 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1139.544300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.544300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.889100 (E_RNA) where: Base-Base interactions energy: -795.447 where: short stacking energy: -335.866 Base-Backbone interact. energy: -2.293 local terms energy: -342.148242 where: bonds (distance) C4'-P energy: -68.821 bonds (distance) P-C4' energy: -67.154 flat angles C4'-P-C4' energy: -72.679 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -89.441 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1113.523274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.523274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.731390 (E_RNA) where: Base-Base interactions energy: -779.858 where: short stacking energy: -339.102 Base-Backbone interact. energy: -3.082 local terms energy: -330.791889 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -69.895 flat angles P-C4'-P energy: -48.507 tors. eta vs tors. theta energy: -94.988 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1061.761164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.761164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.483494 (E_RNA) where: Base-Base interactions energy: -745.520 where: short stacking energy: -342.667 Base-Backbone interact. energy: -0.884 local terms energy: -317.079536 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -100.958 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: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1045.082953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.082953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.398389 (E_RNA) where: Base-Base interactions energy: -737.970 where: short stacking energy: -323.758 Base-Backbone interact. energy: -1.920 local terms energy: -305.508292 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -59.210 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -89.208 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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -993.650798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.650798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.241670 (E_RNA) where: Base-Base interactions energy: -702.162 where: short stacking energy: -294.706 Base-Backbone interact. energy: -0.509 local terms energy: -291.570634 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -83.816 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: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -983.497336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.497336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.889691 (E_RNA) where: Base-Base interactions energy: -687.137 where: short stacking energy: -278.231 Base-Backbone interact. energy: 0.403 local terms energy: -297.155064 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -69.811 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -73.504 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: 322 Temperature: 1.200000 Total energy: -900.268299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.268299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.440249 (E_RNA) where: Base-Base interactions energy: -614.915 where: short stacking energy: -263.113 Base-Backbone interact. energy: -1.417 local terms energy: -291.108263 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -66.568 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -74.666 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -871.396292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.396292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.775962 (E_RNA) where: Base-Base interactions energy: -604.769 where: short stacking energy: -276.113 Base-Backbone interact. energy: -1.498 local terms energy: -265.508472 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -80.169 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -817.378135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.378135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.916295 (E_RNA) where: Base-Base interactions energy: -566.554 where: short stacking energy: -249.219 Base-Backbone interact. energy: 1.037 local terms energy: -254.399899 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -63.185 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: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -740.413278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.413278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.010475 (E_RNA) where: Base-Base interactions energy: -493.110 where: short stacking energy: -196.175 Base-Backbone interact. energy: 3.312 local terms energy: -253.212118 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 2.597 (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: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1117.437137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.437137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.611028 (E_RNA) where: Base-Base interactions energy: -782.189 where: short stacking energy: -334.627 Base-Backbone interact. energy: -1.575 local terms energy: -333.847655 where: bonds (distance) C4'-P energy: -57.554 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -68.907 flat angles P-C4'-P energy: -50.662 tors. eta vs tors. theta energy: -94.176 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1104.117180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.117180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.803150 (E_RNA) where: Base-Base interactions energy: -783.799 where: short stacking energy: -348.108 Base-Backbone interact. energy: 3.125 local terms energy: -324.128884 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -60.067 flat angles C4'-P-C4' energy: -71.512 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -94.235 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1054.654082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.654082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.915067 (E_RNA) where: Base-Base interactions energy: -734.755 where: short stacking energy: -312.943 Base-Backbone interact. energy: -2.526 local terms energy: -324.634706 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -72.502 flat angles P-C4'-P energy: -49.708 tors. eta vs tors. theta energy: -87.547 Dist. restrs. and SS energy: 7.261 (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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1013.156714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.156714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.539083 (E_RNA) where: Base-Base interactions energy: -718.490 where: short stacking energy: -307.949 Base-Backbone interact. energy: -1.709 local terms energy: -294.339819 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -49.075 tors. eta vs tors. theta energy: -87.269 Dist. restrs. and SS energy: 1.382 (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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -993.736582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.736582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.022862 (E_RNA) where: Base-Base interactions energy: -688.119 where: short stacking energy: -276.176 Base-Backbone interact. energy: -0.507 local terms energy: -305.397559 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -76.073 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -924.114914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.114914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.796414 (E_RNA) where: Base-Base interactions energy: -649.215 where: short stacking energy: -296.498 Base-Backbone interact. energy: -0.845 local terms energy: -276.736647 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -61.613 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -84.124 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: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -914.437302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.437302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.566606 (E_RNA) where: Base-Base interactions energy: -637.696 where: short stacking energy: -256.100 Base-Backbone interact. energy: 1.495 local terms energy: -280.365459 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -50.035 tors. eta vs tors. theta energy: -73.632 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -863.718345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.718345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.315432 (E_RNA) where: Base-Base interactions energy: -586.648 where: short stacking energy: -258.635 Base-Backbone interact. energy: -2.700 local terms energy: -274.967618 where: bonds (distance) C4'-P energy: -61.386 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -69.216 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -848.474322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.474322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.731104 (E_RNA) where: Base-Base interactions energy: -588.256 where: short stacking energy: -243.972 Base-Backbone interact. energy: -0.862 local terms energy: -263.613279 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -64.342 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -778.255009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.255009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.019691 (E_RNA) where: Base-Base interactions energy: -546.360 where: short stacking energy: -234.877 Base-Backbone interact. energy: -1.618 local terms energy: -238.042156 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1145.306729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.306729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.655913 (E_RNA) where: Base-Base interactions energy: -805.042 where: short stacking energy: -342.896 Base-Backbone interact. energy: 0.548 local terms energy: -341.161972 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -73.166 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -94.823 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: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1102.307080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.307080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.527997 (E_RNA) where: Base-Base interactions energy: -781.086 where: short stacking energy: -330.719 Base-Backbone interact. energy: -0.588 local terms energy: -321.853912 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -59.662 flat angles C4'-P-C4' energy: -73.263 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -87.416 Dist. restrs. and SS energy: 1.221 (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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1042.286515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.286515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.336232 (E_RNA) where: Base-Base interactions energy: -729.809 where: short stacking energy: -304.441 Base-Backbone interact. energy: -2.432 local terms energy: -316.094940 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -62.369 flat angles P-C4'-P energy: -50.107 tors. eta vs tors. theta energy: -93.912 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1039.105240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.105240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.519838 (E_RNA) where: Base-Base interactions energy: -710.164 where: short stacking energy: -308.941 Base-Backbone interact. energy: -3.996 local terms energy: -325.360161 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -56.373 flat angles C4'-P-C4' energy: -65.283 flat angles P-C4'-P energy: -53.079 tors. eta vs tors. theta energy: -98.200 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: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1024.060356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.060356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.356551 (E_RNA) where: Base-Base interactions energy: -728.273 where: short stacking energy: -306.241 Base-Backbone interact. energy: -1.372 local terms energy: -294.711338 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -62.550 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -77.617 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -920.999666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.999666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.946489 (E_RNA) where: Base-Base interactions energy: -629.532 where: short stacking energy: -285.546 Base-Backbone interact. energy: -2.135 local terms energy: -290.280202 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -83.985 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -895.249788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.249788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.877682 (E_RNA) where: Base-Base interactions energy: -611.265 where: short stacking energy: -265.371 Base-Backbone interact. energy: 0.778 local terms energy: -285.390703 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -74.965 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: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -840.912010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.912010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.312674 (E_RNA) where: Base-Base interactions energy: -577.315 where: short stacking energy: -236.020 Base-Backbone interact. energy: -1.422 local terms energy: -263.575197 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -846.729857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.729857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.933832 (E_RNA) where: Base-Base interactions energy: -583.204 where: short stacking energy: -262.221 Base-Backbone interact. energy: -1.046 local terms energy: -263.684679 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -62.198 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -77.037 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: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -781.045743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.045743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.307618 (E_RNA) where: Base-Base interactions energy: -546.787 where: short stacking energy: -228.668 Base-Backbone interact. energy: -0.781 local terms energy: -236.740102 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1121.514226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.514226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.022392 (E_RNA) where: Base-Base interactions energy: -776.469 where: short stacking energy: -346.852 Base-Backbone interact. energy: -1.098 local terms energy: -344.455102 where: bonds (distance) C4'-P energy: -70.608 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -66.208 flat angles P-C4'-P energy: -54.613 tors. eta vs tors. theta energy: -97.321 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: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1091.205349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.205349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.875691 (E_RNA) where: Base-Base interactions energy: -773.298 where: short stacking energy: -310.239 Base-Backbone interact. energy: 1.049 local terms energy: -319.626730 where: bonds (distance) C4'-P energy: -56.663 bonds (distance) P-C4' energy: -59.802 flat angles C4'-P-C4' energy: -69.891 flat angles P-C4'-P energy: -48.660 tors. eta vs tors. theta energy: -84.611 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1048.056706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.056706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.782147 (E_RNA) where: Base-Base interactions energy: -729.625 where: short stacking energy: -301.786 Base-Backbone interact. energy: 1.294 local terms energy: -322.451482 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -68.050 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -92.174 Dist. restrs. and SS energy: 2.725 (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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1050.669350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.669350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.347924 (E_RNA) where: Base-Base interactions energy: -745.999 where: short stacking energy: -325.568 Base-Backbone interact. energy: -1.191 local terms energy: -304.158582 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -69.182 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -96.010 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1008.035314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.035314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.653809 (E_RNA) where: Base-Base interactions energy: -695.057 where: short stacking energy: -304.227 Base-Backbone interact. energy: -1.205 local terms energy: -312.392044 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -73.199 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -82.668 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: 325 Temperature: 1.150000 Total energy: -932.070205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.070205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.176169 (E_RNA) where: Base-Base interactions energy: -641.864 where: short stacking energy: -281.972 Base-Backbone interact. energy: -1.131 local terms energy: -290.181230 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -81.476 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: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -891.199526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.199526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.828219 (E_RNA) where: Base-Base interactions energy: -612.276 where: short stacking energy: -265.763 Base-Backbone interact. energy: -1.299 local terms energy: -278.253394 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -69.133 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: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -858.116693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.116693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.616611 (E_RNA) where: Base-Base interactions energy: -597.442 where: short stacking energy: -256.946 Base-Backbone interact. energy: 0.400 local terms energy: -261.575014 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -806.326735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.326735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.545277 (E_RNA) where: Base-Base interactions energy: -548.982 where: short stacking energy: -234.585 Base-Backbone interact. energy: 0.530 local terms energy: -259.093229 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -68.620 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -729.326557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.326557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.565239 (E_RNA) where: Base-Base interactions energy: -495.170 where: short stacking energy: -209.750 Base-Backbone interact. energy: -3.187 local terms energy: -236.208471 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 5.239 (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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1109.978224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.978224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.457893 (E_RNA) where: Base-Base interactions energy: -771.590 where: short stacking energy: -335.162 Base-Backbone interact. energy: -0.234 local terms energy: -338.634429 where: bonds (distance) C4'-P energy: -59.085 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -73.479 flat angles P-C4'-P energy: -51.884 tors. eta vs tors. theta energy: -99.617 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1101.716483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.716483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.038860 (E_RNA) where: Base-Base interactions energy: -772.490 where: short stacking energy: -344.756 Base-Backbone interact. energy: -0.530 local terms energy: -329.018506 where: bonds (distance) C4'-P energy: -67.369 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -68.503 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -92.865 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1104.735515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.735515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.293588 (E_RNA) where: Base-Base interactions energy: -767.538 where: short stacking energy: -339.773 Base-Backbone interact. energy: -0.479 local terms energy: -337.277017 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -72.813 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -103.380 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: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1017.105641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.105641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.550281 (E_RNA) where: Base-Base interactions energy: -715.506 where: short stacking energy: -326.298 Base-Backbone interact. energy: -1.749 local terms energy: -301.295638 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -55.086 flat angles C4'-P-C4' energy: -67.767 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -85.468 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1010.396613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.396613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.928956 (E_RNA) where: Base-Base interactions energy: -704.916 where: short stacking energy: -307.723 Base-Backbone interact. energy: 1.602 local terms energy: -307.615493 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -65.012 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -81.931 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: 326 Temperature: 1.150000 Total energy: -915.146519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.146519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.155906 (E_RNA) where: Base-Base interactions energy: -619.461 where: short stacking energy: -284.693 Base-Backbone interact. energy: 1.688 local terms energy: -298.382887 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -87.144 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -867.993942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.993942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.676030 (E_RNA) where: Base-Base interactions energy: -603.381 where: short stacking energy: -260.605 Base-Backbone interact. energy: 0.389 local terms energy: -265.684558 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -73.174 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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -867.513204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.513204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.625117 (E_RNA) where: Base-Base interactions energy: -605.698 where: short stacking energy: -253.102 Base-Backbone interact. energy: -1.487 local terms energy: -261.439655 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -72.651 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -826.125628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.125628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.625047 (E_RNA) where: Base-Base interactions energy: -582.437 where: short stacking energy: -252.884 Base-Backbone interact. energy: -1.082 local terms energy: -243.106405 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -701.861455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.861455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.423266 (E_RNA) where: Base-Base interactions energy: -483.947 where: short stacking energy: -194.672 Base-Backbone interact. energy: -2.022 local terms energy: -224.454091 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 8.562 (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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1120.744187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.744187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.915362 (E_RNA) where: Base-Base interactions energy: -795.357 where: short stacking energy: -347.303 Base-Backbone interact. energy: -0.468 local terms energy: -325.090652 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -90.864 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: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1124.340487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.340487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.354200 (E_RNA) where: Base-Base interactions energy: -791.523 where: short stacking energy: -337.051 Base-Backbone interact. energy: -1.669 local terms energy: -332.161655 where: bonds (distance) C4'-P energy: -63.714 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -69.094 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -92.882 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1080.552289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.552289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.151495 (E_RNA) where: Base-Base interactions energy: -751.694 where: short stacking energy: -321.861 Base-Backbone interact. energy: -2.056 local terms energy: -327.401759 where: bonds (distance) C4'-P energy: -60.152 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -63.049 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -95.210 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: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1033.594670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.594670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.012682 (E_RNA) where: Base-Base interactions energy: -710.324 where: short stacking energy: -306.450 Base-Backbone interact. energy: 0.452 local terms energy: -325.141066 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -70.065 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -90.020 Dist. restrs. and SS energy: 1.418 (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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1021.572692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.572692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.251919 (E_RNA) where: Base-Base interactions energy: -709.703 where: short stacking energy: -307.642 Base-Backbone interact. energy: -0.304 local terms energy: -312.244976 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -73.401 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -87.263 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -923.200343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.200343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.708303 (E_RNA) where: Base-Base interactions energy: -643.983 where: short stacking energy: -284.571 Base-Backbone interact. energy: -0.536 local terms energy: -281.188890 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -60.436 flat angles C4'-P-C4' energy: -63.434 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -75.727 Dist. restrs. and SS energy: 2.508 (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: 327 Temperature: 1.200000 Total energy: -861.429384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.429384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.279317 (E_RNA) where: Base-Base interactions energy: -609.030 where: short stacking energy: -282.140 Base-Backbone interact. energy: 0.545 local terms energy: -253.793705 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -68.303 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -72.951 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -833.361812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.361812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.389620 (E_RNA) where: Base-Base interactions energy: -580.242 where: short stacking energy: -248.375 Base-Backbone interact. energy: -0.913 local terms energy: -254.234957 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -864.650792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.650792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.154780 (E_RNA) where: Base-Base interactions energy: -587.482 where: short stacking energy: -255.129 Base-Backbone interact. energy: -1.558 local terms energy: -276.114527 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -73.537 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: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -733.175303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.175303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.913903 (E_RNA) where: Base-Base interactions energy: -524.580 where: short stacking energy: -208.515 Base-Backbone interact. energy: 1.320 local terms energy: -217.653634 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 7.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1137.938593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.938593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.130617 (E_RNA) where: Base-Base interactions energy: -803.573 where: short stacking energy: -338.957 Base-Backbone interact. energy: -1.128 local terms energy: -333.429401 where: bonds (distance) C4'-P energy: -66.471 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -46.417 tors. eta vs tors. theta energy: -91.007 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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1105.591358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.591358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.071180 (E_RNA) where: Base-Base interactions energy: -768.094 where: short stacking energy: -337.008 Base-Backbone interact. energy: -1.146 local terms energy: -336.831221 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -67.381 flat angles C4'-P-C4' energy: -67.020 flat angles P-C4'-P energy: -49.137 tors. eta vs tors. theta energy: -93.661 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: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1094.734213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.734213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.369664 (E_RNA) where: Base-Base interactions energy: -762.970 where: short stacking energy: -337.096 Base-Backbone interact. energy: -3.242 local terms energy: -329.157974 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -57.489 flat angles C4'-P-C4' energy: -71.229 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -96.516 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1011.558289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.558289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.921570 (E_RNA) where: Base-Base interactions energy: -695.103 where: short stacking energy: -297.109 Base-Backbone interact. energy: -3.206 local terms energy: -313.612677 where: bonds (distance) C4'-P energy: -58.711 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -66.134 flat angles P-C4'-P energy: -50.641 tors. eta vs tors. theta energy: -84.965 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: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1006.050653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.050653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.475491 (E_RNA) where: Base-Base interactions energy: -688.173 where: short stacking energy: -295.246 Base-Backbone interact. energy: 2.183 local terms energy: -320.485886 where: bonds (distance) C4'-P energy: -59.155 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -66.082 flat angles P-C4'-P energy: -54.015 tors. eta vs tors. theta energy: -75.247 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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -917.767855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.767855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.639231 (E_RNA) where: Base-Base interactions energy: -630.129 where: short stacking energy: -277.539 Base-Backbone interact. energy: -2.208 local terms energy: -286.301432 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -62.791 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -75.566 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -868.719216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.719216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.075844 (E_RNA) where: Base-Base interactions energy: -589.791 where: short stacking energy: -248.291 Base-Backbone interact. energy: -1.904 local terms energy: -278.380406 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -69.089 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: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -844.998583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.998583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.609840 (E_RNA) where: Base-Base interactions energy: -579.070 where: short stacking energy: -250.371 Base-Backbone interact. energy: -1.320 local terms energy: -265.220061 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -66.406 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -855.598445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.598445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.318115 (E_RNA) where: Base-Base interactions energy: -603.765 where: short stacking energy: -239.992 Base-Backbone interact. energy: 0.910 local terms energy: -253.463366 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -64.152 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -742.032494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.032494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.971030 (E_RNA) where: Base-Base interactions energy: -515.869 where: short stacking energy: -217.113 Base-Backbone interact. energy: 1.036 local terms energy: -232.138751 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1137.296041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.296041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.637946 (E_RNA) where: Base-Base interactions energy: -804.049 where: short stacking energy: -335.197 Base-Backbone interact. energy: -2.069 local terms energy: -331.519900 where: bonds (distance) C4'-P energy: -65.608 bonds (distance) P-C4' energy: -61.373 flat angles C4'-P-C4' energy: -67.153 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -91.525 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1113.409166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.409166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.170414 (E_RNA) where: Base-Base interactions energy: -772.234 where: short stacking energy: -333.232 Base-Backbone interact. energy: -0.870 local terms energy: -341.066105 where: bonds (distance) C4'-P energy: -62.699 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -67.814 flat angles P-C4'-P energy: -49.306 tors. eta vs tors. theta energy: -93.884 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: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1094.555392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.555392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.186155 (E_RNA) where: Base-Base interactions energy: -781.092 where: short stacking energy: -326.790 Base-Backbone interact. energy: 0.455 local terms energy: -314.548569 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -69.065 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -91.920 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: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1039.027389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.027389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.531905 (E_RNA) where: Base-Base interactions energy: -711.477 where: short stacking energy: -314.777 Base-Backbone interact. energy: -0.805 local terms energy: -327.250365 where: bonds (distance) C4'-P energy: -61.266 bonds (distance) P-C4' energy: -65.409 flat angles C4'-P-C4' energy: -71.688 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -84.154 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1015.502680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.502680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.352554 (E_RNA) where: Base-Base interactions energy: -709.690 where: short stacking energy: -299.292 Base-Backbone interact. energy: -1.749 local terms energy: -304.913097 where: bonds (distance) C4'-P energy: -56.958 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -83.531 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -926.452250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.452250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.293759 (E_RNA) where: Base-Base interactions energy: -646.922 where: short stacking energy: -289.694 Base-Backbone interact. energy: -1.583 local terms energy: -278.788923 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -80.113 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: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -861.869330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.869330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.604330 (E_RNA) where: Base-Base interactions energy: -598.922 where: short stacking energy: -251.644 Base-Backbone interact. energy: -1.819 local terms energy: -261.863378 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -68.042 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -881.724621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.724621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.932487 (E_RNA) where: Base-Base interactions energy: -622.852 where: short stacking energy: -258.533 Base-Backbone interact. energy: 0.627 local terms energy: -260.707621 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -62.177 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -71.468 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: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -809.232814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.232814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.963102 (E_RNA) where: Base-Base interactions energy: -558.669 where: short stacking energy: -230.615 Base-Backbone interact. energy: 1.143 local terms energy: -252.436417 where: bonds (distance) C4'-P energy: -62.543 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -58.250 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: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -772.845380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.845380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.569706 (E_RNA) where: Base-Base interactions energy: -535.479 where: short stacking energy: -215.320 Base-Backbone interact. energy: -0.804 local terms energy: -237.286775 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -54.244 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: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1109.799257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.799257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.433235 (E_RNA) where: Base-Base interactions energy: -789.373 where: short stacking energy: -340.142 Base-Backbone interact. energy: 0.375 local terms energy: -321.434598 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -71.567 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -97.243 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1113.356187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.356187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.668448 (E_RNA) where: Base-Base interactions energy: -796.266 where: short stacking energy: -352.880 Base-Backbone interact. energy: 0.131 local terms energy: -317.534322 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -92.741 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1067.728739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.728739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.271411 (E_RNA) where: Base-Base interactions energy: -759.102 where: short stacking energy: -323.302 Base-Backbone interact. energy: -0.997 local terms energy: -308.171906 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -84.773 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1038.812904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.812904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.241676 (E_RNA) where: Base-Base interactions energy: -727.918 where: short stacking energy: -308.594 Base-Backbone interact. energy: -2.872 local terms energy: -309.452256 where: bonds (distance) C4'-P energy: -56.322 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -66.414 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -86.656 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1004.788859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.788859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.006998 (E_RNA) where: Base-Base interactions energy: -710.482 where: short stacking energy: -288.612 Base-Backbone interact. energy: -3.468 local terms energy: -292.057021 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -45.163 tors. eta vs tors. theta energy: -85.994 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -903.675750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.675750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.409280 (E_RNA) where: Base-Base interactions energy: -623.609 where: short stacking energy: -259.652 Base-Backbone interact. energy: -0.682 local terms energy: -280.118798 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -71.291 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -860.619501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.619501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.450879 (E_RNA) where: Base-Base interactions energy: -599.102 where: short stacking energy: -258.166 Base-Backbone interact. energy: -0.112 local terms energy: -264.236949 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: 2.831 (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: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -858.706875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.706875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.085164 (E_RNA) where: Base-Base interactions energy: -577.377 where: short stacking energy: -243.354 Base-Backbone interact. energy: 0.516 local terms energy: -282.224636 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -73.070 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -801.476409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.476409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.146183 (E_RNA) where: Base-Base interactions energy: -537.640 where: short stacking energy: -218.175 Base-Backbone interact. energy: 1.300 local terms energy: -265.806481 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -57.911 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: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -774.209334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.209334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.539585 (E_RNA) where: Base-Base interactions energy: -546.404 where: short stacking energy: -225.774 Base-Backbone interact. energy: 0.093 local terms energy: -230.227846 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: 2.330 (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: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1123.778327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.778327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.542580 (E_RNA) where: Base-Base interactions energy: -785.801 where: short stacking energy: -326.024 Base-Backbone interact. energy: 0.529 local terms energy: -339.269761 where: bonds (distance) C4'-P energy: -62.690 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -69.078 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -99.022 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: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1111.646937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.646937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.115595 (E_RNA) where: Base-Base interactions energy: -792.521 where: short stacking energy: -337.789 Base-Backbone interact. energy: -0.259 local terms energy: -319.335620 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -69.558 flat angles P-C4'-P energy: -47.825 tors. eta vs tors. theta energy: -90.316 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1051.204934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.204934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.610679 (E_RNA) where: Base-Base interactions energy: -716.584 where: short stacking energy: -317.081 Base-Backbone interact. energy: -2.012 local terms energy: -333.014413 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -68.829 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -51.200 tors. eta vs tors. theta energy: -91.361 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1018.689827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.689827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.800073 (E_RNA) where: Base-Base interactions energy: -701.223 where: short stacking energy: -301.706 Base-Backbone interact. energy: -2.960 local terms energy: -314.616987 where: bonds (distance) C4'-P energy: -69.202 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -68.394 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -84.068 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -995.685196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.685196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.449293 (E_RNA) where: Base-Base interactions energy: -693.830 where: short stacking energy: -297.997 Base-Backbone interact. energy: -2.663 local terms energy: -299.955698 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -66.887 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -86.364 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -909.704191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.704191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.963092 (E_RNA) where: Base-Base interactions energy: -632.779 where: short stacking energy: -282.743 Base-Backbone interact. energy: -1.264 local terms energy: -276.920092 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -71.976 Dist. restrs. and SS energy: 1.259 (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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -875.583618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.583618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.086746 (E_RNA) where: Base-Base interactions energy: -581.809 where: short stacking energy: -251.703 Base-Backbone interact. energy: -0.769 local terms energy: -294.508481 where: bonds (distance) C4'-P energy: -59.591 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: 1.503 (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: 331 Temperature: 1.250000 Total energy: -822.586499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.586499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.028456 (E_RNA) where: Base-Base interactions energy: -584.590 where: short stacking energy: -243.597 Base-Backbone interact. energy: 1.378 local terms energy: -240.816599 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -56.121 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -832.482921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.482921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.284163 (E_RNA) where: Base-Base interactions energy: -570.783 where: short stacking energy: -236.484 Base-Backbone interact. energy: 0.738 local terms energy: -263.238674 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -58.844 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -61.998 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -747.001323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.001323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.810579 (E_RNA) where: Base-Base interactions energy: -518.815 where: short stacking energy: -214.832 Base-Backbone interact. energy: -0.482 local terms energy: -233.512840 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1118.838767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.838767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.294803 (E_RNA) where: Base-Base interactions energy: -797.783 where: short stacking energy: -336.860 Base-Backbone interact. energy: -1.898 local terms energy: -319.614014 where: bonds (distance) C4'-P energy: -60.265 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -96.211 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1096.019868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.019868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.236387 (E_RNA) where: Base-Base interactions energy: -760.332 where: short stacking energy: -331.227 Base-Backbone interact. energy: 1.618 local terms energy: -337.522456 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -65.980 flat angles C4'-P-C4' energy: -70.797 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -89.839 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1031.318758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.318758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.267274 (E_RNA) where: Base-Base interactions energy: -718.201 where: short stacking energy: -313.900 Base-Backbone interact. energy: -0.842 local terms energy: -313.224291 where: bonds (distance) C4'-P energy: -55.815 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -65.680 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -89.338 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1014.496259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.496259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.687456 (E_RNA) where: Base-Base interactions energy: -729.024 where: short stacking energy: -292.848 Base-Backbone interact. energy: -1.145 local terms energy: -284.518909 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -87.587 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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -957.677726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.677726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.785606 (E_RNA) where: Base-Base interactions energy: -672.661 where: short stacking energy: -277.955 Base-Backbone interact. energy: 5.989 local terms energy: -292.114286 where: bonds (distance) C4'-P energy: -57.405 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -63.766 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -74.798 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: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -914.232206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.232206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.591012 (E_RNA) where: Base-Base interactions energy: -622.982 where: short stacking energy: -262.840 Base-Backbone interact. energy: -2.446 local terms energy: -289.163302 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -54.684 tors. eta vs tors. theta energy: -66.537 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: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -862.720899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.720899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.548625 (E_RNA) where: Base-Base interactions energy: -575.418 where: short stacking energy: -249.547 Base-Backbone interact. energy: -1.901 local terms energy: -286.230106 where: bonds (distance) C4'-P energy: -59.430 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -72.801 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -865.366268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.366268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.236917 (E_RNA) where: Base-Base interactions energy: -608.535 where: short stacking energy: -271.857 Base-Backbone interact. energy: -0.233 local terms energy: -257.469356 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -61.841 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -818.317469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.317469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.294867 (E_RNA) where: Base-Base interactions energy: -560.672 where: short stacking energy: -234.183 Base-Backbone interact. energy: 1.257 local terms energy: -260.880322 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -61.721 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: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -777.617053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.617053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.427892 (E_RNA) where: Base-Base interactions energy: -560.253 where: short stacking energy: -230.385 Base-Backbone interact. energy: 5.076 local terms energy: -223.250977 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -55.577 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1139.714178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.714178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.996537 (E_RNA) where: Base-Base interactions energy: -798.848 where: short stacking energy: -332.813 Base-Backbone interact. energy: -1.017 local terms energy: -340.131503 where: bonds (distance) C4'-P energy: -67.433 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -71.868 flat angles P-C4'-P energy: -51.757 tors. eta vs tors. theta energy: -92.897 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: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1102.098748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.098748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.112105 (E_RNA) where: Base-Base interactions energy: -766.472 where: short stacking energy: -328.846 Base-Backbone interact. energy: 2.205 local terms energy: -338.845743 where: bonds (distance) C4'-P energy: -62.865 bonds (distance) P-C4' energy: -63.328 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -52.979 tors. eta vs tors. theta energy: -91.444 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: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1056.937763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.937763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.738040 (E_RNA) where: Base-Base interactions energy: -741.037 where: short stacking energy: -318.050 Base-Backbone interact. energy: -1.305 local terms energy: -315.396831 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -69.473 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -83.952 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: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -997.638494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.638494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.029981 (E_RNA) where: Base-Base interactions energy: -699.749 where: short stacking energy: -295.769 Base-Backbone interact. energy: -1.361 local terms energy: -297.919065 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -64.888 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -79.805 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -989.367497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.367497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.362300 (E_RNA) where: Base-Base interactions energy: -693.158 where: short stacking energy: -289.463 Base-Backbone interact. energy: 6.730 local terms energy: -303.933565 where: bonds (distance) C4'-P energy: -63.671 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -67.568 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -74.415 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -893.021743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.021743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.688412 (E_RNA) where: Base-Base interactions energy: -611.573 where: short stacking energy: -258.450 Base-Backbone interact. energy: 0.646 local terms energy: -282.760611 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -64.872 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -855.710305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.710305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.299112 (E_RNA) where: Base-Base interactions energy: -601.332 where: short stacking energy: -251.425 Base-Backbone interact. energy: -0.865 local terms energy: -254.102637 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -62.267 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: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -838.893424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.893424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.823114 (E_RNA) where: Base-Base interactions energy: -583.829 where: short stacking energy: -238.336 Base-Backbone interact. energy: -2.553 local terms energy: -253.440740 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -65.322 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -821.845491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.845491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.296936 (E_RNA) where: Base-Base interactions energy: -564.223 where: short stacking energy: -242.205 Base-Backbone interact. energy: 0.341 local terms energy: -259.414292 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -70.898 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -768.940963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.940963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.802539 (E_RNA) where: Base-Base interactions energy: -561.048 where: short stacking energy: -230.222 Base-Backbone interact. energy: -0.124 local terms energy: -209.630690 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1109.640925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.640925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.139524 (E_RNA) where: Base-Base interactions energy: -768.160 where: short stacking energy: -328.770 Base-Backbone interact. energy: -2.355 local terms energy: -339.624969 where: bonds (distance) C4'-P energy: -68.005 bonds (distance) P-C4' energy: -64.126 flat angles C4'-P-C4' energy: -69.621 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -92.528 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: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1118.881028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.881028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.170182 (E_RNA) where: Base-Base interactions energy: -782.507 where: short stacking energy: -334.048 Base-Backbone interact. energy: -3.419 local terms energy: -333.243895 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -63.900 flat angles C4'-P-C4' energy: -70.137 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -94.990 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1061.846871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.846871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.205967 (E_RNA) where: Base-Base interactions energy: -750.359 where: short stacking energy: -324.354 Base-Backbone interact. energy: -2.435 local terms energy: -309.411119 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -58.190 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -45.972 tors. eta vs tors. theta energy: -90.761 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1029.705436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.705436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.121164 (E_RNA) where: Base-Base interactions energy: -730.198 where: short stacking energy: -310.831 Base-Backbone interact. energy: -0.226 local terms energy: -300.697116 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -52.944 tors. eta vs tors. theta energy: -89.397 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1011.982001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.982001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.788427 (E_RNA) where: Base-Base interactions energy: -695.483 where: short stacking energy: -299.499 Base-Backbone interact. energy: -1.292 local terms energy: -316.013219 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -57.233 flat angles C4'-P-C4' energy: -66.521 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -81.523 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -897.099628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.099628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.638869 (E_RNA) where: Base-Base interactions energy: -627.892 where: short stacking energy: -263.640 Base-Backbone interact. energy: -1.581 local terms energy: -268.165950 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -61.303 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -66.135 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: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -866.363587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.363587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.945828 (E_RNA) where: Base-Base interactions energy: -575.673 where: short stacking energy: -257.207 Base-Backbone interact. energy: -0.274 local terms energy: -290.998839 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -64.724 flat angles C4'-P-C4' energy: -63.847 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -72.401 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: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -865.818614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.818614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.147915 (E_RNA) where: Base-Base interactions energy: -594.214 where: short stacking energy: -270.033 Base-Backbone interact. energy: -0.539 local terms energy: -272.394463 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -57.277 flat angles C4'-P-C4' energy: -62.665 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -803.753244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.753244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.581002 (E_RNA) where: Base-Base interactions energy: -545.942 where: short stacking energy: -237.764 Base-Backbone interact. energy: -1.696 local terms energy: -256.943267 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -63.291 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -751.482429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.482429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.957625 (E_RNA) where: Base-Base interactions energy: -519.345 where: short stacking energy: -210.155 Base-Backbone interact. energy: 1.541 local terms energy: -238.153452 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -42.120 tors. eta vs tors. theta energy: -52.632 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: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1109.434932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.434932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.177806 (E_RNA) where: Base-Base interactions energy: -784.387 where: short stacking energy: -340.379 Base-Backbone interact. energy: -1.216 local terms energy: -325.574547 where: bonds (distance) C4'-P energy: -65.865 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -65.587 flat angles P-C4'-P energy: -48.098 tors. eta vs tors. theta energy: -93.071 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: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1088.375633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.375633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.595576 (E_RNA) where: Base-Base interactions energy: -763.150 where: short stacking energy: -348.847 Base-Backbone interact. energy: -3.228 local terms energy: -322.217078 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -102.712 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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1051.757903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.757903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.267366 (E_RNA) where: Base-Base interactions energy: -737.538 where: short stacking energy: -320.912 Base-Backbone interact. energy: 2.963 local terms energy: -317.692707 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -60.988 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -85.763 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1034.661950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.661950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.117222 (E_RNA) where: Base-Base interactions energy: -736.067 where: short stacking energy: -313.484 Base-Backbone interact. energy: -0.397 local terms energy: -298.653022 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -87.078 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -994.622267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.622267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.264818 (E_RNA) where: Base-Base interactions energy: -687.958 where: short stacking energy: -289.062 Base-Backbone interact. energy: 1.256 local terms energy: -308.563175 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -70.922 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -80.033 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: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -935.179543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.179543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.969994 (E_RNA) where: Base-Base interactions energy: -660.311 where: short stacking energy: -271.432 Base-Backbone interact. energy: -2.304 local terms energy: -275.354570 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -74.769 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: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -886.820106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.820106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.404135 (E_RNA) where: Base-Base interactions energy: -606.995 where: short stacking energy: -267.158 Base-Backbone interact. energy: 1.788 local terms energy: -282.197452 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -71.740 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -839.951613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.951613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.401053 (E_RNA) where: Base-Base interactions energy: -575.426 where: short stacking energy: -246.840 Base-Backbone interact. energy: -1.500 local terms energy: -265.474987 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -58.410 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: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -817.079778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.079778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.503431 (E_RNA) where: Base-Base interactions energy: -575.159 where: short stacking energy: -249.100 Base-Backbone interact. energy: 2.229 local terms energy: -245.573201 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -58.240 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: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -768.546358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.546358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.262151 (E_RNA) where: Base-Base interactions energy: -549.604 where: short stacking energy: -248.926 Base-Backbone interact. energy: -0.440 local terms energy: -225.218060 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -60.762 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1113.864120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.864120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.927277 (E_RNA) where: Base-Base interactions energy: -781.666 where: short stacking energy: -332.631 Base-Backbone interact. energy: -2.278 local terms energy: -330.983924 where: bonds (distance) C4'-P energy: -61.007 bonds (distance) P-C4' energy: -61.764 flat angles C4'-P-C4' energy: -64.181 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -96.023 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1094.732367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.732367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.096627 (E_RNA) where: Base-Base interactions energy: -774.449 where: short stacking energy: -328.979 Base-Backbone interact. energy: -1.071 local terms energy: -319.576302 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -69.320 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -96.418 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1037.750387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.750387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.096826 (E_RNA) where: Base-Base interactions energy: -719.542 where: short stacking energy: -304.003 Base-Backbone interact. energy: -2.106 local terms energy: -316.448756 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -61.669 flat angles C4'-P-C4' energy: -69.949 flat angles P-C4'-P energy: -46.642 tors. eta vs tors. theta energy: -83.166 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1035.622456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.622456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.551665 (E_RNA) where: Base-Base interactions energy: -719.121 where: short stacking energy: -308.045 Base-Backbone interact. energy: -0.392 local terms energy: -317.038652 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -66.889 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -87.953 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1013.790402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.790402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.357990 (E_RNA) where: Base-Base interactions energy: -719.065 where: short stacking energy: -312.962 Base-Backbone interact. energy: -1.925 local terms energy: -293.368290 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -88.156 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -952.272467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.272467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.048761 (E_RNA) where: Base-Base interactions energy: -652.071 where: short stacking energy: -272.889 Base-Backbone interact. energy: -2.005 local terms energy: -298.972626 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -64.522 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -77.057 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -869.603510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.603510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.585573 (E_RNA) where: Base-Base interactions energy: -606.557 where: short stacking energy: -250.185 Base-Backbone interact. energy: -2.147 local terms energy: -262.881343 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -64.638 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: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -856.510404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.510404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.660707 (E_RNA) where: Base-Base interactions energy: -585.233 where: short stacking energy: -247.889 Base-Backbone interact. energy: 0.373 local terms energy: -273.800474 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -65.989 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -808.031656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.031656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.805379 (E_RNA) where: Base-Base interactions energy: -559.374 where: short stacking energy: -229.260 Base-Backbone interact. energy: -0.216 local terms energy: -249.215173 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -64.391 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: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -740.608419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.608419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.676518 (E_RNA) where: Base-Base interactions energy: -521.187 where: short stacking energy: -227.572 Base-Backbone interact. energy: 0.741 local terms energy: -223.230604 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -54.583 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: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1129.329506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.329506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.635730 (E_RNA) where: Base-Base interactions energy: -787.506 where: short stacking energy: -335.829 Base-Backbone interact. energy: 0.884 local terms energy: -344.013069 where: bonds (distance) C4'-P energy: -68.778 bonds (distance) P-C4' energy: -65.264 flat angles C4'-P-C4' energy: -62.435 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -102.027 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1100.822633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.822633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.178342 (E_RNA) where: Base-Base interactions energy: -762.245 where: short stacking energy: -327.964 Base-Backbone interact. energy: -0.964 local terms energy: -337.969541 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -68.589 flat angles C4'-P-C4' energy: -75.584 flat angles P-C4'-P energy: -45.518 tors. eta vs tors. theta energy: -96.671 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1061.178624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.178624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.358982 (E_RNA) where: Base-Base interactions energy: -723.114 where: short stacking energy: -307.465 Base-Backbone interact. energy: -2.349 local terms energy: -335.895303 where: bonds (distance) C4'-P energy: -60.868 bonds (distance) P-C4' energy: -61.960 flat angles C4'-P-C4' energy: -69.925 flat angles P-C4'-P energy: -53.257 tors. eta vs tors. theta energy: -89.886 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1044.841739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.841739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.400507 (E_RNA) where: Base-Base interactions energy: -737.884 where: short stacking energy: -329.141 Base-Backbone interact. energy: 0.627 local terms energy: -308.143488 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -66.922 flat angles P-C4'-P energy: -48.972 tors. eta vs tors. theta energy: -97.219 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: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -983.973804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.973804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.824160 (E_RNA) where: Base-Base interactions energy: -712.280 where: short stacking energy: -317.704 Base-Backbone interact. energy: -0.508 local terms energy: -272.036280 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -85.081 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -882.014958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.014958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.454169 (E_RNA) where: Base-Base interactions energy: -611.404 where: short stacking energy: -266.175 Base-Backbone interact. energy: -0.900 local terms energy: -270.149569 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -73.065 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -892.195879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.195879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.535986 (E_RNA) where: Base-Base interactions energy: -618.884 where: short stacking energy: -247.575 Base-Backbone interact. energy: -1.319 local terms energy: -272.333264 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -66.645 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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -844.495728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.495728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.539751 (E_RNA) where: Base-Base interactions energy: -592.447 where: short stacking energy: -245.202 Base-Backbone interact. energy: 5.854 local terms energy: -258.946924 where: bonds (distance) C4'-P energy: -61.794 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -771.770024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.770024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.103103 (E_RNA) where: Base-Base interactions energy: -529.285 where: short stacking energy: -230.853 Base-Backbone interact. energy: -1.162 local terms energy: -242.655703 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -53.167 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: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -763.786340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.786340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.659553 (E_RNA) where: Base-Base interactions energy: -521.119 where: short stacking energy: -223.577 Base-Backbone interact. energy: -1.723 local terms energy: -242.817373 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1113.011668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.011668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.150320 (E_RNA) where: Base-Base interactions energy: -779.299 where: short stacking energy: -337.163 Base-Backbone interact. energy: 0.580 local terms energy: -334.431022 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -64.465 flat angles C4'-P-C4' energy: -71.562 flat angles P-C4'-P energy: -48.429 tors. eta vs tors. theta energy: -88.584 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1116.340861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.340861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.775126 (E_RNA) where: Base-Base interactions energy: -781.171 where: short stacking energy: -347.197 Base-Backbone interact. energy: -1.592 local terms energy: -334.012180 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -73.142 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -99.421 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1040.374140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.374140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.817960 (E_RNA) where: Base-Base interactions energy: -733.845 where: short stacking energy: -313.427 Base-Backbone interact. energy: -1.785 local terms energy: -305.187838 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -83.406 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1018.144190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.144190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.671644 (E_RNA) where: Base-Base interactions energy: -708.738 where: short stacking energy: -324.357 Base-Backbone interact. energy: 2.218 local terms energy: -313.151007 where: bonds (distance) C4'-P energy: -60.407 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -89.279 Dist. restrs. and SS energy: 1.527 (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: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -997.162655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.162655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.391827 (E_RNA) where: Base-Base interactions energy: -693.853 where: short stacking energy: -306.851 Base-Backbone interact. energy: -0.798 local terms energy: -302.741493 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -83.981 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -880.230794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.230794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.332627 (E_RNA) where: Base-Base interactions energy: -600.368 where: short stacking energy: -250.137 Base-Backbone interact. energy: -0.886 local terms energy: -280.078625 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -56.981 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: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -898.265767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.265767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.820227 (E_RNA) where: Base-Base interactions energy: -600.758 where: short stacking energy: -263.085 Base-Backbone interact. energy: -2.166 local terms energy: -295.895430 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -68.674 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -72.399 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -812.437363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.437363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.097178 (E_RNA) where: Base-Base interactions energy: -543.384 where: short stacking energy: -221.164 Base-Backbone interact. energy: -0.591 local terms energy: -269.122877 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -61.684 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -61.820 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -815.075583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.075583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.520654 (E_RNA) where: Base-Base interactions energy: -556.953 where: short stacking energy: -236.199 Base-Backbone interact. energy: -0.682 local terms energy: -257.886104 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -67.281 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -770.716006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.716006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.896459 (E_RNA) where: Base-Base interactions energy: -568.201 where: short stacking energy: -238.660 Base-Backbone interact. energy: -0.635 local terms energy: -204.060638 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -57.568 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1135.922935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.922935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.244866 (E_RNA) where: Base-Base interactions energy: -805.542 where: short stacking energy: -355.398 Base-Backbone interact. energy: -2.085 local terms energy: -328.618008 where: bonds (distance) C4'-P energy: -60.176 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -71.446 flat angles P-C4'-P energy: -47.300 tors. eta vs tors. theta energy: -101.186 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: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1104.941295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.941295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.425280 (E_RNA) where: Base-Base interactions energy: -780.971 where: short stacking energy: -340.200 Base-Backbone interact. energy: 3.272 local terms energy: -327.726984 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -58.853 flat angles C4'-P-C4' energy: -65.331 flat angles P-C4'-P energy: -49.311 tors. eta vs tors. theta energy: -99.423 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: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1040.118859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.118859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.682146 (E_RNA) where: Base-Base interactions energy: -727.172 where: short stacking energy: -321.763 Base-Backbone interact. energy: -1.829 local terms energy: -311.681947 where: bonds (distance) C4'-P energy: -62.617 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -69.852 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -80.227 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1029.287409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.287409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.234254 (E_RNA) where: Base-Base interactions energy: -709.590 where: short stacking energy: -323.710 Base-Backbone interact. energy: -1.482 local terms energy: -319.161943 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -68.524 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -94.001 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: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -994.609679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.609679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.690491 (E_RNA) where: Base-Base interactions energy: -709.210 where: short stacking energy: -303.007 Base-Backbone interact. energy: 0.682 local terms energy: -287.163393 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -71.505 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -80.959 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: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -932.196827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.196827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.898742 (E_RNA) where: Base-Base interactions energy: -637.161 where: short stacking energy: -262.718 Base-Backbone interact. energy: -1.198 local terms energy: -294.539938 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -71.667 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -80.425 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: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -888.863773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.863773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.026761 (E_RNA) where: Base-Base interactions energy: -622.305 where: short stacking energy: -252.182 Base-Backbone interact. energy: -2.390 local terms energy: -264.332136 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -817.853951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.853951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.397906 (E_RNA) where: Base-Base interactions energy: -566.473 where: short stacking energy: -223.834 Base-Backbone interact. energy: -0.952 local terms energy: -250.972694 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -790.865368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.865368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.495698 (E_RNA) where: Base-Base interactions energy: -553.319 where: short stacking energy: -215.588 Base-Backbone interact. energy: -0.265 local terms energy: -237.911517 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -60.679 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: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -769.714583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.714583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.943538 (E_RNA) where: Base-Base interactions energy: -540.094 where: short stacking energy: -231.125 Base-Backbone interact. energy: -2.046 local terms energy: -228.803142 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -53.439 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1121.108590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.108590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.517960 (E_RNA) where: Base-Base interactions energy: -785.941 where: short stacking energy: -338.975 Base-Backbone interact. energy: -0.767 local terms energy: -334.809917 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -66.841 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -88.536 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1096.887557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.887557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.375091 (E_RNA) where: Base-Base interactions energy: -772.857 where: short stacking energy: -332.051 Base-Backbone interact. energy: 2.172 local terms energy: -326.689679 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -69.189 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -99.457 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: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1037.096467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.096467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.314131 (E_RNA) where: Base-Base interactions energy: -726.113 where: short stacking energy: -314.820 Base-Backbone interact. energy: -0.920 local terms energy: -311.280865 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -93.651 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1072.638312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.638312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.550404 (E_RNA) where: Base-Base interactions energy: -755.276 where: short stacking energy: -318.561 Base-Backbone interact. energy: -0.302 local terms energy: -317.972030 where: bonds (distance) C4'-P energy: -59.604 bonds (distance) P-C4' energy: -69.071 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -92.720 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -998.907990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.907990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.540966 (E_RNA) where: Base-Base interactions energy: -710.112 where: short stacking energy: -302.213 Base-Backbone interact. energy: 3.865 local terms energy: -293.294485 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -83.176 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -915.697699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.697699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.550065 (E_RNA) where: Base-Base interactions energy: -645.664 where: short stacking energy: -257.572 Base-Backbone interact. energy: -1.218 local terms energy: -269.668300 where: bonds (distance) C4'-P energy: -61.695 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -63.702 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -845.924632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.924632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.692871 (E_RNA) where: Base-Base interactions energy: -594.376 where: short stacking energy: -253.220 Base-Backbone interact. energy: -1.642 local terms energy: -250.674251 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -853.109384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.109384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.445152 (E_RNA) where: Base-Base interactions energy: -597.733 where: short stacking energy: -262.720 Base-Backbone interact. energy: -0.908 local terms energy: -255.803641 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -73.329 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -803.410942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.410942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.715195 (E_RNA) where: Base-Base interactions energy: -566.272 where: short stacking energy: -241.386 Base-Backbone interact. energy: -1.356 local terms energy: -236.087382 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -57.920 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -772.600149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.600149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.649604 (E_RNA) where: Base-Base interactions energy: -521.496 where: short stacking energy: -226.352 Base-Backbone interact. energy: 0.384 local terms energy: -253.537981 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -55.711 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1120.834622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.834622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.425718 (E_RNA) where: Base-Base interactions energy: -772.853 where: short stacking energy: -334.289 Base-Backbone interact. energy: -1.533 local terms energy: -347.039961 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -65.702 flat angles C4'-P-C4' energy: -72.223 flat angles P-C4'-P energy: -54.845 tors. eta vs tors. theta energy: -94.738 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1096.002559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.002559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.228029 (E_RNA) where: Base-Base interactions energy: -748.549 where: short stacking energy: -335.826 Base-Backbone interact. energy: -2.374 local terms energy: -345.305266 where: bonds (distance) C4'-P energy: -63.451 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -74.703 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -94.450 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1103.383993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.383993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.172518 (E_RNA) where: Base-Base interactions energy: -776.306 where: short stacking energy: -326.917 Base-Backbone interact. energy: -1.536 local terms energy: -326.329783 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -66.083 flat angles P-C4'-P energy: -45.864 tors. eta vs tors. theta energy: -99.166 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1025.751895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.751895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.758674 (E_RNA) where: Base-Base interactions energy: -717.960 where: short stacking energy: -315.717 Base-Backbone interact. energy: 0.499 local terms energy: -309.297772 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -88.043 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: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -989.326437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.326437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.218167 (E_RNA) where: Base-Base interactions energy: -689.159 where: short stacking energy: -292.407 Base-Backbone interact. energy: -0.953 local terms energy: -300.106176 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -80.050 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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -908.661549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.661549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.304102 (E_RNA) where: Base-Base interactions energy: -643.157 where: short stacking energy: -291.987 Base-Backbone interact. energy: -1.727 local terms energy: -264.420707 where: bonds (distance) C4'-P energy: -61.028 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -76.502 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -903.782390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.782390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.629353 (E_RNA) where: Base-Base interactions energy: -635.308 where: short stacking energy: -277.576 Base-Backbone interact. energy: -0.958 local terms energy: -268.363510 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -68.462 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -842.969153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.969153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.916309 (E_RNA) where: Base-Base interactions energy: -575.378 where: short stacking energy: -239.097 Base-Backbone interact. energy: -1.801 local terms energy: -266.737160 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -64.040 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -67.729 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: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -824.732006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.732006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.199122 (E_RNA) where: Base-Base interactions energy: -578.273 where: short stacking energy: -252.954 Base-Backbone interact. energy: 2.711 local terms energy: -252.636395 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -755.516041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.516041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.214185 (E_RNA) where: Base-Base interactions energy: -534.519 where: short stacking energy: -232.418 Base-Backbone interact. energy: -0.055 local terms energy: -224.639996 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -55.374 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: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1150.621232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.621232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.973902 (E_RNA) where: Base-Base interactions energy: -805.267 where: short stacking energy: -360.768 Base-Backbone interact. energy: -1.702 local terms energy: -344.005223 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -60.559 flat angles C4'-P-C4' energy: -73.904 flat angles P-C4'-P energy: -52.541 tors. eta vs tors. theta energy: -98.623 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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1089.293082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.293082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.955258 (E_RNA) where: Base-Base interactions energy: -764.065 where: short stacking energy: -328.517 Base-Backbone interact. energy: -0.616 local terms energy: -325.273439 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -55.614 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -56.361 tors. eta vs tors. theta energy: -97.316 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: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1081.147307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.147307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.760224 (E_RNA) where: Base-Base interactions energy: -755.420 where: short stacking energy: -325.081 Base-Backbone interact. energy: -2.945 local terms energy: -324.395089 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -65.014 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -100.384 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1045.346110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.346110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.108131 (E_RNA) where: Base-Base interactions energy: -741.358 where: short stacking energy: -319.575 Base-Backbone interact. energy: 0.243 local terms energy: -304.993345 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -60.885 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -91.224 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: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1010.121763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.121763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.303417 (E_RNA) where: Base-Base interactions energy: -701.698 where: short stacking energy: -310.481 Base-Backbone interact. energy: 2.565 local terms energy: -312.170977 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -49.291 tors. eta vs tors. theta energy: -87.666 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: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -923.854479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.854479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.388468 (E_RNA) where: Base-Base interactions energy: -630.473 where: short stacking energy: -272.492 Base-Backbone interact. energy: 3.145 local terms energy: -297.060555 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -60.355 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -76.436 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: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -862.658985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.658985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.845813 (E_RNA) where: Base-Base interactions energy: -593.672 where: short stacking energy: -269.753 Base-Backbone interact. energy: -1.296 local terms energy: -268.878157 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -57.944 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -73.477 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: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -876.274702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.274702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.333525 (E_RNA) where: Base-Base interactions energy: -615.660 where: short stacking energy: -260.966 Base-Backbone interact. energy: 2.450 local terms energy: -264.124046 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -74.420 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -807.302717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.302717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.789050 (E_RNA) where: Base-Base interactions energy: -547.168 where: short stacking energy: -248.911 Base-Backbone interact. energy: -1.535 local terms energy: -261.086065 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: -65.664 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: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -820.850122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.850122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.389281 (E_RNA) where: Base-Base interactions energy: -578.944 where: short stacking energy: -247.922 Base-Backbone interact. energy: -1.096 local terms energy: -241.349830 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -61.397 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -60.917 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1127.230921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.230921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.352489 (E_RNA) where: Base-Base interactions energy: -798.739 where: short stacking energy: -347.758 Base-Backbone interact. energy: 2.593 local terms energy: -332.206248 where: bonds (distance) C4'-P energy: -65.779 bonds (distance) P-C4' energy: -58.531 flat angles C4'-P-C4' energy: -64.236 flat angles P-C4'-P energy: -50.898 tors. eta vs tors. theta energy: -92.762 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1110.982172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.982172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.870083 (E_RNA) where: Base-Base interactions energy: -775.757 where: short stacking energy: -329.442 Base-Backbone interact. energy: -1.284 local terms energy: -334.828836 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -67.241 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -42.683 tors. eta vs tors. theta energy: -99.589 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: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1072.975055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.975055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.390157 (E_RNA) where: Base-Base interactions energy: -745.379 where: short stacking energy: -324.813 Base-Backbone interact. energy: 0.107 local terms energy: -328.117593 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -59.707 flat angles C4'-P-C4' energy: -68.388 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -89.977 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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1041.276090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.276090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.685790 (E_RNA) where: Base-Base interactions energy: -741.431 where: short stacking energy: -317.387 Base-Backbone interact. energy: -1.731 local terms energy: -298.523730 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -61.701 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -83.974 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1008.977611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.977611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.345823 (E_RNA) where: Base-Base interactions energy: -703.323 where: short stacking energy: -294.950 Base-Backbone interact. energy: -1.808 local terms energy: -305.214990 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -64.269 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -83.726 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -907.803715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.803715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.899373 (E_RNA) where: Base-Base interactions energy: -629.223 where: short stacking energy: -284.329 Base-Backbone interact. energy: -2.091 local terms energy: -277.585922 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -67.294 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -70.457 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: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -894.811152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.811152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.417882 (E_RNA) where: Base-Base interactions energy: -635.661 where: short stacking energy: -264.098 Base-Backbone interact. energy: -1.969 local terms energy: -257.787142 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -70.783 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: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -821.146532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.146532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.451725 (E_RNA) where: Base-Base interactions energy: -577.722 where: short stacking energy: -256.655 Base-Backbone interact. energy: -1.060 local terms energy: -242.670214 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -62.600 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -830.701491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.701491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.296480 (E_RNA) where: Base-Base interactions energy: -573.606 where: short stacking energy: -236.559 Base-Backbone interact. energy: -1.494 local terms energy: -258.196149 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -62.171 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -785.241435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.241435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.904587 (E_RNA) where: Base-Base interactions energy: -544.069 where: short stacking energy: -245.856 Base-Backbone interact. energy: -0.692 local terms energy: -241.144313 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1132.704376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.704376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.343748 (E_RNA) where: Base-Base interactions energy: -800.401 where: short stacking energy: -340.760 Base-Backbone interact. energy: 3.514 local terms energy: -336.457582 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -68.698 flat angles P-C4'-P energy: -46.468 tors. eta vs tors. theta energy: -88.345 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: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1096.772424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.772424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.052481 (E_RNA) where: Base-Base interactions energy: -779.604 where: short stacking energy: -324.982 Base-Backbone interact. energy: -0.888 local terms energy: -318.560672 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -66.611 flat angles P-C4'-P energy: -50.327 tors. eta vs tors. theta energy: -94.626 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1061.538127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.538127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.784065 (E_RNA) where: Base-Base interactions energy: -743.268 where: short stacking energy: -314.505 Base-Backbone interact. energy: -2.720 local terms energy: -315.796004 where: bonds (distance) C4'-P energy: -58.857 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -48.353 tors. eta vs tors. theta energy: -86.917 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1058.523797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.523797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.386671 (E_RNA) where: Base-Base interactions energy: -738.503 where: short stacking energy: -333.298 Base-Backbone interact. energy: -3.384 local terms energy: -318.499561 where: bonds (distance) C4'-P energy: -64.643 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -65.720 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -99.391 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: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -997.548989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.548989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.757816 (E_RNA) where: Base-Base interactions energy: -685.394 where: short stacking energy: -293.295 Base-Backbone interact. energy: 0.946 local terms energy: -315.309339 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -66.739 flat angles C4'-P-C4' energy: -64.264 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -90.536 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -942.587595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.587595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.523974 (E_RNA) where: Base-Base interactions energy: -651.741 where: short stacking energy: -281.023 Base-Backbone interact. energy: 0.922 local terms energy: -292.704948 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -82.422 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -887.496984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.496984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.521567 (E_RNA) where: Base-Base interactions energy: -605.239 where: short stacking energy: -261.227 Base-Backbone interact. energy: -1.644 local terms energy: -281.638115 where: bonds (distance) C4'-P energy: -58.600 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -63.986 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -70.374 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -840.154142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.154142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.851105 (E_RNA) where: Base-Base interactions energy: -580.351 where: short stacking energy: -241.211 Base-Backbone interact. energy: -1.613 local terms energy: -258.887110 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -63.021 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -820.166774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.166774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.101688 (E_RNA) where: Base-Base interactions energy: -582.102 where: short stacking energy: -243.092 Base-Backbone interact. energy: -1.270 local terms energy: -238.729578 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -799.088464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.088464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.727030 (E_RNA) where: Base-Base interactions energy: -541.446 where: short stacking energy: -222.657 Base-Backbone interact. energy: -1.112 local terms energy: -258.168577 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -64.368 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1137.497407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.497407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.667682 (E_RNA) where: Base-Base interactions energy: -794.915 where: short stacking energy: -337.478 Base-Backbone interact. energy: -1.833 local terms energy: -340.919383 where: bonds (distance) C4'-P energy: -66.264 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -73.753 flat angles P-C4'-P energy: -47.371 tors. eta vs tors. theta energy: -93.847 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1099.212268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.212268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.162228 (E_RNA) where: Base-Base interactions energy: -776.061 where: short stacking energy: -328.056 Base-Backbone interact. energy: -0.586 local terms energy: -323.514579 where: bonds (distance) C4'-P energy: -59.173 bonds (distance) P-C4' energy: -62.934 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -95.564 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: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1037.068098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.068098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.858904 (E_RNA) where: Base-Base interactions energy: -736.201 where: short stacking energy: -300.094 Base-Backbone interact. energy: -2.202 local terms energy: -300.456089 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -66.311 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -80.577 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1016.164063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.164063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.473363 (E_RNA) where: Base-Base interactions energy: -696.054 where: short stacking energy: -308.085 Base-Backbone interact. energy: -0.956 local terms energy: -319.463877 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -50.825 tors. eta vs tors. theta energy: -88.469 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -992.494556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.494556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.529679 (E_RNA) where: Base-Base interactions energy: -685.273 where: short stacking energy: -295.546 Base-Backbone interact. energy: -0.333 local terms energy: -308.923285 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -63.047 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -84.529 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -902.061437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.061437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.205149 (E_RNA) where: Base-Base interactions energy: -632.838 where: short stacking energy: -267.899 Base-Backbone interact. energy: 3.275 local terms energy: -273.642019 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -66.512 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -67.082 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -898.711768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.711768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.602772 (E_RNA) where: Base-Base interactions energy: -615.813 where: short stacking energy: -252.403 Base-Backbone interact. energy: -0.838 local terms energy: -282.951343 where: bonds (distance) C4'-P energy: -61.480 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -70.896 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -867.999510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.999510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.991093 (E_RNA) where: Base-Base interactions energy: -584.470 where: short stacking energy: -246.162 Base-Backbone interact. energy: 0.589 local terms energy: -286.110189 where: bonds (distance) C4'-P energy: -58.192 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -71.459 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: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -816.850361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.850361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.186983 (E_RNA) where: Base-Base interactions energy: -567.627 where: short stacking energy: -230.651 Base-Backbone interact. energy: 0.471 local terms energy: -251.030549 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -59.954 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -807.773597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.773597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.136578 (E_RNA) where: Base-Base interactions energy: -560.819 where: short stacking energy: -239.985 Base-Backbone interact. energy: -0.361 local terms energy: -248.956052 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -62.876 Dist. restrs. and SS energy: 2.363 (S_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: 346 Temperature: 0.900000 Total energy: -1132.388080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.388080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.174212 (E_RNA) where: Base-Base interactions energy: -790.085 where: short stacking energy: -346.578 Base-Backbone interact. energy: -1.652 local terms energy: -341.437294 where: bonds (distance) C4'-P energy: -63.222 bonds (distance) P-C4' energy: -61.858 flat angles C4'-P-C4' energy: -76.360 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -92.649 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1101.706658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.706658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.753560 (E_RNA) where: Base-Base interactions energy: -765.209 where: short stacking energy: -337.506 Base-Backbone interact. energy: 0.826 local terms energy: -341.369646 where: bonds (distance) C4'-P energy: -63.668 bonds (distance) P-C4' energy: -60.090 flat angles C4'-P-C4' energy: -75.127 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -96.841 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: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1064.754860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.754860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.689829 (E_RNA) where: Base-Base interactions energy: -735.567 where: short stacking energy: -310.211 Base-Backbone interact. energy: -2.730 local terms energy: -327.393057 where: bonds (distance) C4'-P energy: -62.027 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -65.988 flat angles P-C4'-P energy: -48.998 tors. eta vs tors. theta energy: -91.123 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: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1024.209487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.209487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.444167 (E_RNA) where: Base-Base interactions energy: -718.661 where: short stacking energy: -305.424 Base-Backbone interact. energy: -1.526 local terms energy: -304.256484 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -86.802 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -997.220779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.220779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.226408 (E_RNA) where: Base-Base interactions energy: -711.983 where: short stacking energy: -305.242 Base-Backbone interact. energy: 0.067 local terms energy: -287.310640 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -89.945 Dist. restrs. and SS energy: 2.006 (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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -930.797298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.797298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.228381 (E_RNA) where: Base-Base interactions energy: -647.301 where: short stacking energy: -293.035 Base-Backbone interact. energy: 0.930 local terms energy: -284.857870 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -76.879 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -893.931758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.931758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.309800 (E_RNA) where: Base-Base interactions energy: -616.458 where: short stacking energy: -266.856 Base-Backbone interact. energy: -0.620 local terms energy: -278.231794 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -84.460 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -837.177537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.177537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.143306 (E_RNA) where: Base-Base interactions energy: -577.744 where: short stacking energy: -242.270 Base-Backbone interact. energy: -0.189 local terms energy: -260.210767 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -64.213 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: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -847.204030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.204030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.587287 (E_RNA) where: Base-Base interactions energy: -586.851 where: short stacking energy: -223.767 Base-Backbone interact. energy: -2.295 local terms energy: -260.441042 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -793.193704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.193704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.519920 (E_RNA) where: Base-Base interactions energy: -546.179 where: short stacking energy: -247.308 Base-Backbone interact. energy: 0.070 local terms energy: -249.411161 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -75.849 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1123.751261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.751261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.240207 (E_RNA) where: Base-Base interactions energy: -780.934 where: short stacking energy: -350.921 Base-Backbone interact. energy: -2.696 local terms energy: -340.609405 where: bonds (distance) C4'-P energy: -62.743 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -76.898 flat angles P-C4'-P energy: -50.397 tors. eta vs tors. theta energy: -91.387 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: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1105.603107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.603107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.615463 (E_RNA) where: Base-Base interactions energy: -777.104 where: short stacking energy: -338.110 Base-Backbone interact. energy: -1.597 local terms energy: -328.913961 where: bonds (distance) C4'-P energy: -58.581 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -67.238 flat angles P-C4'-P energy: -46.180 tors. eta vs tors. theta energy: -97.186 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: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1078.410514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.410514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.800339 (E_RNA) where: Base-Base interactions energy: -761.939 where: short stacking energy: -331.693 Base-Backbone interact. energy: -1.722 local terms energy: -315.139465 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -48.895 tors. eta vs tors. theta energy: -90.760 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1045.845411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.845411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.997739 (E_RNA) where: Base-Base interactions energy: -734.599 where: short stacking energy: -301.019 Base-Backbone interact. energy: -2.031 local terms energy: -309.368507 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -62.070 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -87.498 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -981.777194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.777194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.934070 (E_RNA) where: Base-Base interactions energy: -681.075 where: short stacking energy: -293.048 Base-Backbone interact. energy: -1.059 local terms energy: -305.800015 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -86.465 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -969.537124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.537124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.208488 (E_RNA) where: Base-Base interactions energy: -671.264 where: short stacking energy: -304.301 Base-Backbone interact. energy: -1.149 local terms energy: -297.795088 where: bonds (distance) C4'-P energy: -52.162 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -70.375 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -85.596 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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -880.897210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.897210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.605293 (E_RNA) where: Base-Base interactions energy: -621.710 where: short stacking energy: -267.945 Base-Backbone interact. energy: -2.311 local terms energy: -257.584077 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -67.485 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: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -839.233155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.233155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.171681 (E_RNA) where: Base-Base interactions energy: -577.817 where: short stacking energy: -247.010 Base-Backbone interact. energy: -0.967 local terms energy: -261.387382 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -827.260277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.260277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.622202 (E_RNA) where: Base-Base interactions energy: -571.142 where: short stacking energy: -246.385 Base-Backbone interact. energy: 0.444 local terms energy: -259.923829 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -65.845 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -759.046599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.046599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.208138 (E_RNA) where: Base-Base interactions energy: -523.001 where: short stacking energy: -213.757 Base-Backbone interact. energy: -1.326 local terms energy: -235.881209 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1130.448192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.448192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.562746 (E_RNA) where: Base-Base interactions energy: -800.253 where: short stacking energy: -344.548 Base-Backbone interact. energy: -0.677 local terms energy: -330.633140 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -62.736 flat angles C4'-P-C4' energy: -75.328 flat angles P-C4'-P energy: -46.093 tors. eta vs tors. theta energy: -93.904 Dist. restrs. and SS energy: 1.115 (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: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1078.462728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.462728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.915003 (E_RNA) where: Base-Base interactions energy: -765.939 where: short stacking energy: -318.009 Base-Backbone interact. energy: -1.160 local terms energy: -311.816585 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -68.844 flat angles P-C4'-P energy: -48.542 tors. eta vs tors. theta energy: -91.968 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1084.004228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.004228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.384957 (E_RNA) where: Base-Base interactions energy: -734.060 where: short stacking energy: -323.576 Base-Backbone interact. energy: -1.651 local terms energy: -348.673156 where: bonds (distance) C4'-P energy: -63.994 bonds (distance) P-C4' energy: -69.723 flat angles C4'-P-C4' energy: -70.990 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -98.245 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: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1044.325771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.325771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.459891 (E_RNA) where: Base-Base interactions energy: -717.487 where: short stacking energy: -303.119 Base-Backbone interact. energy: -2.052 local terms energy: -325.920930 where: bonds (distance) C4'-P energy: -63.986 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -50.257 tors. eta vs tors. theta energy: -88.943 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -969.604023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.604023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.733830 (E_RNA) where: Base-Base interactions energy: -676.474 where: short stacking energy: -290.425 Base-Backbone interact. energy: 2.175 local terms energy: -297.435160 where: bonds (distance) C4'-P energy: -60.523 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -82.314 Dist. restrs. and SS energy: 2.130 (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: 348 Temperature: 1.150000 Total energy: -961.651698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.651698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.136978 (E_RNA) where: Base-Base interactions energy: -683.865 where: short stacking energy: -293.884 Base-Backbone interact. energy: -0.276 local terms energy: -277.996572 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -82.499 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -875.024580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.024580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.045816 (E_RNA) where: Base-Base interactions energy: -601.308 where: short stacking energy: -260.368 Base-Backbone interact. energy: -0.459 local terms energy: -274.278186 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -71.205 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -843.044412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.044412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.203751 (E_RNA) where: Base-Base interactions energy: -574.836 where: short stacking energy: -237.640 Base-Backbone interact. energy: -2.093 local terms energy: -267.274790 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -58.727 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -798.468607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.468607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.045254 (E_RNA) where: Base-Base interactions energy: -543.944 where: short stacking energy: -234.659 Base-Backbone interact. energy: -1.942 local terms energy: -254.159513 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -60.929 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -791.808491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.808491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.644236 (E_RNA) where: Base-Base interactions energy: -549.542 where: short stacking energy: -231.506 Base-Backbone interact. energy: -1.590 local terms energy: -241.512129 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1129.317550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.317550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.543689 (E_RNA) where: Base-Base interactions energy: -799.032 where: short stacking energy: -334.151 Base-Backbone interact. energy: -2.115 local terms energy: -328.396332 where: bonds (distance) C4'-P energy: -58.448 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -74.387 flat angles P-C4'-P energy: -50.090 tors. eta vs tors. theta energy: -84.740 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1098.437045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.437045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.678689 (E_RNA) where: Base-Base interactions energy: -776.426 where: short stacking energy: -334.517 Base-Backbone interact. energy: -2.540 local terms energy: -320.712476 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -67.193 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -91.135 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: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1054.600651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.600651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.504820 (E_RNA) where: Base-Base interactions energy: -728.090 where: short stacking energy: -299.849 Base-Backbone interact. energy: -0.915 local terms energy: -327.499864 where: bonds (distance) C4'-P energy: -62.939 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -91.950 Dist. restrs. and SS energy: 1.904 (S_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: 349 Temperature: 1.050000 Total energy: -1054.469306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.469306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.342805 (E_RNA) where: Base-Base interactions energy: -739.939 where: short stacking energy: -329.542 Base-Backbone interact. energy: 0.176 local terms energy: -315.580075 where: bonds (distance) C4'-P energy: -60.201 bonds (distance) P-C4' energy: -62.254 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -90.301 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: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -966.598714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.598714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.111308 (E_RNA) where: Base-Base interactions energy: -705.653 where: short stacking energy: -289.623 Base-Backbone interact. energy: 0.581 local terms energy: -264.039691 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -77.867 Dist. restrs. and SS energy: 2.513 (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: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -954.031505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.031505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.061871 (E_RNA) where: Base-Base interactions energy: -676.670 where: short stacking energy: -271.865 Base-Backbone interact. energy: -0.946 local terms energy: -277.445772 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -65.469 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -75.135 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: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -872.667515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.667515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.589918 (E_RNA) where: Base-Base interactions energy: -609.239 where: short stacking energy: -276.623 Base-Backbone interact. energy: 0.077 local terms energy: -264.427577 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -847.486530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.486530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.349633 (E_RNA) where: Base-Base interactions energy: -580.162 where: short stacking energy: -248.921 Base-Backbone interact. energy: -1.210 local terms energy: -267.978140 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -64.794 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: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -830.374595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.374595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.050052 (E_RNA) where: Base-Base interactions energy: -573.752 where: short stacking energy: -234.642 Base-Backbone interact. energy: -0.966 local terms energy: -257.331873 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -63.716 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -770.761185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.761185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.278468 (E_RNA) where: Base-Base interactions energy: -548.125 where: short stacking energy: -215.356 Base-Backbone interact. energy: -0.471 local terms energy: -224.682911 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -57.656 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1127.934308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.934308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.417984 (E_RNA) where: Base-Base interactions energy: -799.156 where: short stacking energy: -346.990 Base-Backbone interact. energy: -0.945 local terms energy: -329.317328 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -68.331 flat angles C4'-P-C4' energy: -68.905 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -98.182 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1106.649282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.649282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.707597 (E_RNA) where: Base-Base interactions energy: -786.975 where: short stacking energy: -344.497 Base-Backbone interact. energy: -0.821 local terms energy: -318.912296 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -68.189 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -86.837 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1047.895907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.895907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.472410 (E_RNA) where: Base-Base interactions energy: -727.851 where: short stacking energy: -321.578 Base-Backbone interact. energy: -1.295 local terms energy: -319.326396 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -60.120 flat angles C4'-P-C4' energy: -70.188 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -89.623 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1041.822186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.822186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.176207 (E_RNA) where: Base-Base interactions energy: -736.231 where: short stacking energy: -321.004 Base-Backbone interact. energy: 0.141 local terms energy: -308.086500 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -69.970 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -90.998 Dist. restrs. and SS energy: 2.354 (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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -979.495541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.495541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.630422 (E_RNA) where: Base-Base interactions energy: -708.933 where: short stacking energy: -289.945 Base-Backbone interact. energy: -2.099 local terms energy: -269.598165 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -82.009 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -910.976000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.976000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.451032 (E_RNA) where: Base-Base interactions energy: -647.158 where: short stacking energy: -255.737 Base-Backbone interact. energy: -1.528 local terms energy: -263.765366 where: bonds (distance) C4'-P energy: -57.454 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -64.055 Dist. restrs. and SS energy: 1.475 (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: 350 Temperature: 1.200000 Total energy: -876.293288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.293288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.635590 (E_RNA) where: Base-Base interactions energy: -598.452 where: short stacking energy: -261.541 Base-Backbone interact. energy: -0.717 local terms energy: -278.466899 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -72.662 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -858.035224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.035224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.730522 (E_RNA) where: Base-Base interactions energy: -586.153 where: short stacking energy: -271.383 Base-Backbone interact. energy: -1.035 local terms energy: -271.542291 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -65.431 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: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -752.476789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.476789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.719632 (E_RNA) where: Base-Base interactions energy: -510.733 where: short stacking energy: -217.580 Base-Backbone interact. energy: -1.143 local terms energy: -244.843157 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -792.917467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.917467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.588467 (E_RNA) where: Base-Base interactions energy: -569.957 where: short stacking energy: -233.215 Base-Backbone interact. energy: -2.489 local terms energy: -222.142900 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -52.805 Dist. restrs. and SS energy: 1.671 (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: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1112.747370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.747370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.375426 (E_RNA) where: Base-Base interactions energy: -776.310 where: short stacking energy: -329.569 Base-Backbone interact. energy: -0.022 local terms energy: -337.042627 where: bonds (distance) C4'-P energy: -62.651 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -73.800 flat angles P-C4'-P energy: -56.320 tors. eta vs tors. theta energy: -87.296 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: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1094.905986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.905986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.292238 (E_RNA) where: Base-Base interactions energy: -767.249 where: short stacking energy: -333.237 Base-Backbone interact. energy: -0.347 local terms energy: -327.696477 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -71.169 flat angles P-C4'-P energy: -50.180 tors. eta vs tors. theta energy: -89.460 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1097.354747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.354747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.594154 (E_RNA) where: Base-Base interactions energy: -785.589 where: short stacking energy: -346.386 Base-Backbone interact. energy: -2.578 local terms energy: -309.426520 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -69.209 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -90.083 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: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1025.030107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.030107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.566170 (E_RNA) where: Base-Base interactions energy: -725.193 where: short stacking energy: -317.322 Base-Backbone interact. energy: -0.276 local terms energy: -301.097521 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -65.617 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -89.280 Dist. restrs. and SS energy: 1.536 (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: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -932.222399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.222399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.001881 (E_RNA) where: Base-Base interactions energy: -643.537 where: short stacking energy: -261.164 Base-Backbone interact. energy: -1.615 local terms energy: -287.849902 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -64.460 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -69.084 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -936.943670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.943670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.719081 (E_RNA) where: Base-Base interactions energy: -656.942 where: short stacking energy: -277.085 Base-Backbone interact. energy: 0.036 local terms energy: -280.812671 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -61.788 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -79.734 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -871.763348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.763348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.521174 (E_RNA) where: Base-Base interactions energy: -590.021 where: short stacking energy: -261.943 Base-Backbone interact. energy: 0.657 local terms energy: -283.157223 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -74.979 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -823.811419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.811419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.700275 (E_RNA) where: Base-Base interactions energy: -576.583 where: short stacking energy: -249.512 Base-Backbone interact. energy: 0.645 local terms energy: -248.762689 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -63.246 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -59.918 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -814.751287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.751287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.381862 (E_RNA) where: Base-Base interactions energy: -547.901 where: short stacking energy: -230.079 Base-Backbone interact. energy: -1.197 local terms energy: -266.283696 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -64.223 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -64.315 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: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -788.977814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.977814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.721074 (E_RNA) where: Base-Base interactions energy: -551.683 where: short stacking energy: -230.786 Base-Backbone interact. energy: -1.021 local terms energy: -237.017106 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -65.490 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: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1120.155984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.155984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.353127 (E_RNA) where: Base-Base interactions energy: -788.057 where: short stacking energy: -341.277 Base-Backbone interact. energy: -1.428 local terms energy: -330.868961 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -70.186 flat angles P-C4'-P energy: -52.531 tors. eta vs tors. theta energy: -95.544 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1075.308460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.308460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.662819 (E_RNA) where: Base-Base interactions energy: -758.415 where: short stacking energy: -326.101 Base-Backbone interact. energy: -1.047 local terms energy: -317.201145 where: bonds (distance) C4'-P energy: -63.998 bonds (distance) P-C4' energy: -59.527 flat angles C4'-P-C4' energy: -64.731 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -89.254 Dist. restrs. and SS energy: 1.354 (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: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1083.455082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.455082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.603722 (E_RNA) where: Base-Base interactions energy: -783.094 where: short stacking energy: -333.557 Base-Backbone interact. energy: -0.345 local terms energy: -301.165233 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -70.080 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -86.013 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: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1013.938023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.938023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.771913 (E_RNA) where: Base-Base interactions energy: -704.653 where: short stacking energy: -314.796 Base-Backbone interact. energy: -1.020 local terms energy: -312.098732 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -50.020 tors. eta vs tors. theta energy: -89.807 Dist. restrs. and SS energy: 3.834 (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: 352 Temperature: 1.100000 Total energy: -957.610252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.610252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.935456 (E_RNA) where: Base-Base interactions energy: -661.755 where: short stacking energy: -268.076 Base-Backbone interact. energy: -3.339 local terms energy: -292.841257 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -82.922 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -919.862473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.862473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.218469 (E_RNA) where: Base-Base interactions energy: -644.500 where: short stacking energy: -261.211 Base-Backbone interact. energy: 5.190 local terms energy: -280.908335 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -63.037 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -70.873 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -879.728874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.728874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.073251 (E_RNA) where: Base-Base interactions energy: -597.686 where: short stacking energy: -259.485 Base-Backbone interact. energy: -0.817 local terms energy: -284.570801 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -83.754 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -863.032813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.032813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.284533 (E_RNA) where: Base-Base interactions energy: -580.817 where: short stacking energy: -248.290 Base-Backbone interact. energy: -0.473 local terms energy: -282.994364 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -71.801 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: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -809.315433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.315433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.789930 (E_RNA) where: Base-Base interactions energy: -572.050 where: short stacking energy: -237.700 Base-Backbone interact. energy: -3.428 local terms energy: -234.311987 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -64.095 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -801.942850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.942850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.331924 (E_RNA) where: Base-Base interactions energy: -586.029 where: short stacking energy: -252.506 Base-Backbone interact. energy: -0.798 local terms energy: -215.504781 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -68.238 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: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1105.317531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.317531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.714431 (E_RNA) where: Base-Base interactions energy: -775.651 where: short stacking energy: -334.118 Base-Backbone interact. energy: 1.436 local terms energy: -331.499399 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -68.257 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -50.383 tors. eta vs tors. theta energy: -96.191 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1097.512257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.512257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.874431 (E_RNA) where: Base-Base interactions energy: -785.086 where: short stacking energy: -336.333 Base-Backbone interact. energy: -1.963 local terms energy: -311.825673 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -58.710 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -94.336 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1041.302257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.302257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.603594 (E_RNA) where: Base-Base interactions energy: -715.204 where: short stacking energy: -301.060 Base-Backbone interact. energy: -0.377 local terms energy: -328.023277 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -69.293 flat angles P-C4'-P energy: -51.609 tors. eta vs tors. theta energy: -86.514 Dist. restrs. and SS energy: 2.301 (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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1054.676972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.676972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.935339 (E_RNA) where: Base-Base interactions energy: -734.737 where: short stacking energy: -308.559 Base-Backbone interact. energy: -1.658 local terms energy: -318.540351 where: bonds (distance) C4'-P energy: -59.276 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -96.403 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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -969.116186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.116186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.513108 (E_RNA) where: Base-Base interactions energy: -675.296 where: short stacking energy: -276.062 Base-Backbone interact. energy: -0.437 local terms energy: -293.779436 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -74.370 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -953.269800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.269800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.770084 (E_RNA) where: Base-Base interactions energy: -679.114 where: short stacking energy: -283.164 Base-Backbone interact. energy: -1.108 local terms energy: -273.547847 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -76.902 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -896.045356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.045356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.564915 (E_RNA) where: Base-Base interactions energy: -610.382 where: short stacking energy: -261.870 Base-Backbone interact. energy: 2.052 local terms energy: -289.234796 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -66.232 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -70.568 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -847.669241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.669241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.465071 (E_RNA) where: Base-Base interactions energy: -584.064 where: short stacking energy: -248.660 Base-Backbone interact. energy: -1.049 local terms energy: -264.352234 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -833.305508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.305508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.371312 (E_RNA) where: Base-Base interactions energy: -570.910 where: short stacking energy: -228.693 Base-Backbone interact. energy: 2.397 local terms energy: -265.858473 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -809.830738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.830738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.696439 (E_RNA) where: Base-Base interactions energy: -564.804 where: short stacking energy: -234.367 Base-Backbone interact. energy: -0.109 local terms energy: -245.783763 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -66.107 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: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1115.783576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.783576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.389939 (E_RNA) where: Base-Base interactions energy: -770.184 where: short stacking energy: -324.683 Base-Backbone interact. energy: -1.811 local terms energy: -345.395544 where: bonds (distance) C4'-P energy: -63.196 bonds (distance) P-C4' energy: -64.598 flat angles C4'-P-C4' energy: -69.995 flat angles P-C4'-P energy: -58.979 tors. eta vs tors. theta energy: -88.628 Dist. restrs. and SS energy: 1.606 (S_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: 354 Temperature: 0.950000 Total energy: -1091.946063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.946063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.944182 (E_RNA) where: Base-Base interactions energy: -759.511 where: short stacking energy: -323.983 Base-Backbone interact. energy: 0.833 local terms energy: -334.266154 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -61.592 flat angles P-C4'-P energy: -48.996 tors. eta vs tors. theta energy: -91.892 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: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1091.283332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.283332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.014469 (E_RNA) where: Base-Base interactions energy: -759.152 where: short stacking energy: -338.593 Base-Backbone interact. energy: 0.103 local terms energy: -332.965495 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -63.828 flat angles C4'-P-C4' energy: -72.311 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -103.213 Dist. restrs. and SS energy: 0.731 (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: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1023.977853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.977853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.368992 (E_RNA) where: Base-Base interactions energy: -717.037 where: short stacking energy: -289.644 Base-Backbone interact. energy: 4.375 local terms energy: -311.706716 where: bonds (distance) C4'-P energy: -61.837 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -967.975325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.975325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.862594 (E_RNA) where: Base-Base interactions energy: -676.398 where: short stacking energy: -270.033 Base-Backbone interact. energy: 0.443 local terms energy: -292.907934 where: bonds (distance) C4'-P energy: -60.849 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -46.398 tors. eta vs tors. theta energy: -73.222 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: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -936.030836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.030836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.652641 (E_RNA) where: Base-Base interactions energy: -676.722 where: short stacking energy: -281.459 Base-Backbone interact. energy: -1.351 local terms energy: -258.578887 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -59.279 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -78.652 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: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -887.468669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.468669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.907961 (E_RNA) where: Base-Base interactions energy: -627.990 where: short stacking energy: -257.537 Base-Backbone interact. energy: -2.468 local terms energy: -257.450086 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -64.981 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -869.979323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.979323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.397455 (E_RNA) where: Base-Base interactions energy: -603.512 where: short stacking energy: -254.418 Base-Backbone interact. energy: 0.763 local terms energy: -267.648322 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -65.568 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -843.849190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.849190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.161348 (E_RNA) where: Base-Base interactions energy: -574.156 where: short stacking energy: -243.892 Base-Backbone interact. energy: -0.689 local terms energy: -270.315707 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -70.985 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -796.942520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.942520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.657272 (E_RNA) where: Base-Base interactions energy: -546.062 where: short stacking energy: -222.736 Base-Backbone interact. energy: -0.830 local terms energy: -251.764447 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 1.715 (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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1121.906356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.906356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.330064 (E_RNA) where: Base-Base interactions energy: -790.270 where: short stacking energy: -339.658 Base-Backbone interact. energy: -0.089 local terms energy: -331.971153 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -61.766 flat angles C4'-P-C4' energy: -73.984 flat angles P-C4'-P energy: -53.625 tors. eta vs tors. theta energy: -89.012 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1107.612230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.612230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.874902 (E_RNA) where: Base-Base interactions energy: -769.192 where: short stacking energy: -322.410 Base-Backbone interact. energy: -2.227 local terms energy: -336.455734 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -60.599 flat angles C4'-P-C4' energy: -69.151 flat angles P-C4'-P energy: -53.886 tors. eta vs tors. theta energy: -92.455 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: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1078.414828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.414828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.689632 (E_RNA) where: Base-Base interactions energy: -763.603 where: short stacking energy: -319.099 Base-Backbone interact. energy: -0.528 local terms energy: -314.558586 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -101.987 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: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1026.645529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.645529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.311896 (E_RNA) where: Base-Base interactions energy: -725.880 where: short stacking energy: -296.828 Base-Backbone interact. energy: 1.058 local terms energy: -302.489573 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -64.359 flat angles C4'-P-C4' energy: -64.854 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -85.897 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: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -973.382097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.382097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.608432 (E_RNA) where: Base-Base interactions energy: -679.722 where: short stacking energy: -288.718 Base-Backbone interact. energy: -1.323 local terms energy: -292.563559 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -85.546 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: 355 Temperature: 1.150000 Total energy: -938.552716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.552716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.027510 (E_RNA) where: Base-Base interactions energy: -654.857 where: short stacking energy: -265.944 Base-Backbone interact. energy: -1.048 local terms energy: -283.122519 where: bonds (distance) C4'-P energy: -57.544 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -77.553 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -902.957004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.957004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.488557 (E_RNA) where: Base-Base interactions energy: -617.478 where: short stacking energy: -257.202 Base-Backbone interact. energy: 0.265 local terms energy: -286.275042 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -68.345 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -873.588382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.588382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.410574 (E_RNA) where: Base-Base interactions energy: -599.745 where: short stacking energy: -272.805 Base-Backbone interact. energy: -1.719 local terms energy: -273.946093 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -802.984724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.984724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.546150 (E_RNA) where: Base-Base interactions energy: -537.281 where: short stacking energy: -226.687 Base-Backbone interact. energy: -1.204 local terms energy: -265.060909 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -53.514 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -787.183225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.183225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.719794 (E_RNA) where: Base-Base interactions energy: -541.428 where: short stacking energy: -233.953 Base-Backbone interact. energy: -0.711 local terms energy: -246.581533 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -59.550 Dist. restrs. and SS energy: 1.537 (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: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1135.145966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.145966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.317753 (E_RNA) where: Base-Base interactions energy: -810.969 where: short stacking energy: -334.081 Base-Backbone interact. energy: -0.753 local terms energy: -323.595481 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -64.410 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -89.268 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1077.519032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.519032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.159255 (E_RNA) where: Base-Base interactions energy: -755.506 where: short stacking energy: -321.291 Base-Backbone interact. energy: -1.583 local terms energy: -321.070491 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -70.197 flat angles P-C4'-P energy: -45.587 tors. eta vs tors. theta energy: -87.700 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1070.949725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.949725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.570521 (E_RNA) where: Base-Base interactions energy: -747.313 where: short stacking energy: -320.594 Base-Backbone interact. energy: -3.638 local terms energy: -320.620143 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -68.371 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -92.974 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: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1040.163776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.163776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.031703 (E_RNA) where: Base-Base interactions energy: -744.923 where: short stacking energy: -315.891 Base-Backbone interact. energy: 1.504 local terms energy: -297.612290 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -64.119 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -82.009 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: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -979.609537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.609537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.486606 (E_RNA) where: Base-Base interactions energy: -677.277 where: short stacking energy: -281.199 Base-Backbone interact. energy: -0.246 local terms energy: -302.963766 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -66.988 flat angles C4'-P-C4' energy: -67.544 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -78.559 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -933.781498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.781498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.226045 (E_RNA) where: Base-Base interactions energy: -660.223 where: short stacking energy: -268.676 Base-Backbone interact. energy: -1.616 local terms energy: -272.387809 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -74.177 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -874.396581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.396581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.506009 (E_RNA) where: Base-Base interactions energy: -605.010 where: short stacking energy: -267.400 Base-Backbone interact. energy: 1.519 local terms energy: -272.014693 where: bonds (distance) C4'-P energy: -60.279 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -70.424 Dist. restrs. and SS energy: 1.109 (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: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -860.158011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.158011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.386656 (E_RNA) where: Base-Base interactions energy: -587.598 where: short stacking energy: -245.551 Base-Backbone interact. energy: -1.156 local terms energy: -271.631981 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -61.575 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -834.832460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.832460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.205220 (E_RNA) where: Base-Base interactions energy: -577.433 where: short stacking energy: -252.944 Base-Backbone interact. energy: 0.383 local terms energy: -259.154817 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -62.104 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: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -765.175110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.175110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.863578 (E_RNA) where: Base-Base interactions energy: -533.479 where: short stacking energy: -236.240 Base-Backbone interact. energy: -0.125 local terms energy: -233.259195 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1133.066535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.066535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.291838 (E_RNA) where: Base-Base interactions energy: -797.632 where: short stacking energy: -348.385 Base-Backbone interact. energy: -1.485 local terms energy: -334.175249 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -63.039 flat angles C4'-P-C4' energy: -72.600 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -91.391 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1075.551676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.551676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.383066 (E_RNA) where: Base-Base interactions energy: -742.366 where: short stacking energy: -324.346 Base-Backbone interact. energy: -1.837 local terms energy: -332.180376 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -55.985 tors. eta vs tors. theta energy: -93.981 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: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1040.668531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.668531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.444461 (E_RNA) where: Base-Base interactions energy: -741.806 where: short stacking energy: -324.493 Base-Backbone interact. energy: 1.177 local terms energy: -300.815781 where: bonds (distance) C4'-P energy: -60.875 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -60.909 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -87.660 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: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1020.702223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.702223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.468463 (E_RNA) where: Base-Base interactions energy: -728.465 where: short stacking energy: -301.415 Base-Backbone interact. energy: 1.931 local terms energy: -294.934255 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -82.867 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: 357 Temperature: 1.100000 Total energy: -992.891551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.891551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.388680 (E_RNA) where: Base-Base interactions energy: -684.734 where: short stacking energy: -282.637 Base-Backbone interact. energy: 4.613 local terms energy: -313.267652 where: bonds (distance) C4'-P energy: -61.988 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -46.279 tors. eta vs tors. theta energy: -85.723 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: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -940.896415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.896415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.346527 (E_RNA) where: Base-Base interactions energy: -655.271 where: short stacking energy: -267.992 Base-Backbone interact. energy: -2.365 local terms energy: -283.710998 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -78.041 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: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -910.526579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.526579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.157670 (E_RNA) where: Base-Base interactions energy: -634.966 where: short stacking energy: -267.970 Base-Backbone interact. energy: 6.267 local terms energy: -282.458781 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -47.680 tors. eta vs tors. theta energy: -79.205 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -910.327995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.327995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.021198 (E_RNA) where: Base-Base interactions energy: -634.314 where: short stacking energy: -259.745 Base-Backbone interact. energy: -1.093 local terms energy: -275.614284 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -67.108 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -68.082 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: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -820.798199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.798199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.977823 (E_RNA) where: Base-Base interactions energy: -575.726 where: short stacking energy: -246.571 Base-Backbone interact. energy: -1.335 local terms energy: -243.916276 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -758.385386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.385386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.436549 (E_RNA) where: Base-Base interactions energy: -531.360 where: short stacking energy: -214.851 Base-Backbone interact. energy: -0.322 local terms energy: -229.754631 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -49.828 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: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1120.237225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.237225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.627388 (E_RNA) where: Base-Base interactions energy: -797.873 where: short stacking energy: -324.770 Base-Backbone interact. energy: -1.591 local terms energy: -321.163331 where: bonds (distance) C4'-P energy: -57.642 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -73.552 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -87.516 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1092.478200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.478200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.411492 (E_RNA) where: Base-Base interactions energy: -751.198 where: short stacking energy: -317.842 Base-Backbone interact. energy: -2.313 local terms energy: -339.900656 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -49.710 tors. eta vs tors. theta energy: -98.071 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1073.464449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.464449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.868340 (E_RNA) where: Base-Base interactions energy: -752.399 where: short stacking energy: -328.278 Base-Backbone interact. energy: -3.248 local terms energy: -318.221595 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -71.677 flat angles P-C4'-P energy: -52.238 tors. eta vs tors. theta energy: -85.431 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1001.118638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.118638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.015921 (E_RNA) where: Base-Base interactions energy: -701.035 where: short stacking energy: -289.717 Base-Backbone interact. energy: 0.871 local terms energy: -301.851730 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -67.616 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -84.827 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1024.816568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.816568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.369655 (E_RNA) where: Base-Base interactions energy: -711.727 where: short stacking energy: -297.122 Base-Backbone interact. energy: -4.515 local terms energy: -309.127266 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -66.092 flat angles P-C4'-P energy: -44.927 tors. eta vs tors. theta energy: -85.621 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: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -910.949037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.949037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.649505 (E_RNA) where: Base-Base interactions energy: -623.708 where: short stacking energy: -265.642 Base-Backbone interact. energy: -2.748 local terms energy: -285.193404 where: bonds (distance) C4'-P energy: -58.288 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -66.286 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -69.696 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: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -912.389196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.389196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.900608 (E_RNA) where: Base-Base interactions energy: -634.173 where: short stacking energy: -259.815 Base-Backbone interact. energy: -0.947 local terms energy: -277.780477 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -68.821 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -896.929708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.929708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.686625 (E_RNA) where: Base-Base interactions energy: -630.462 where: short stacking energy: -265.909 Base-Backbone interact. energy: -1.620 local terms energy: -265.604881 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -73.759 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: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -802.284138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.284138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.363470 (E_RNA) where: Base-Base interactions energy: -547.868 where: short stacking energy: -248.717 Base-Backbone interact. energy: -1.034 local terms energy: -254.461057 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -58.642 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: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -771.196513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.196513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.982171 (E_RNA) where: Base-Base interactions energy: -546.125 where: short stacking energy: -224.648 Base-Backbone interact. energy: -2.103 local terms energy: -223.753823 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1128.378831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.378831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.583280 (E_RNA) where: Base-Base interactions energy: -795.841 where: short stacking energy: -337.435 Base-Backbone interact. energy: -1.326 local terms energy: -331.415862 where: bonds (distance) C4'-P energy: -56.246 bonds (distance) P-C4' energy: -71.797 flat angles C4'-P-C4' energy: -70.195 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -89.003 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1101.928295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.928295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.335901 (E_RNA) where: Base-Base interactions energy: -775.164 where: short stacking energy: -318.051 Base-Backbone interact. energy: -2.793 local terms energy: -324.379479 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -96.197 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1038.533669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.533669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.836117 (E_RNA) where: Base-Base interactions energy: -722.289 where: short stacking energy: -306.512 Base-Backbone interact. energy: 3.143 local terms energy: -319.690003 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -63.816 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -84.621 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: 359 Temperature: 1.050000 Total energy: -1056.503003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.503003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.137047 (E_RNA) where: Base-Base interactions energy: -740.377 where: short stacking energy: -312.838 Base-Backbone interact. energy: -1.904 local terms energy: -314.856753 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -62.489 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -90.392 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: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -993.203890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.203890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.475260 (E_RNA) where: Base-Base interactions energy: -687.031 where: short stacking energy: -282.175 Base-Backbone interact. energy: -1.652 local terms energy: -304.792278 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -71.914 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -80.853 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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -918.315598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.315598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.474352 (E_RNA) where: Base-Base interactions energy: -622.625 where: short stacking energy: -268.807 Base-Backbone interact. energy: 0.777 local terms energy: -297.626287 where: bonds (distance) C4'-P energy: -63.726 bonds (distance) P-C4' energy: -59.038 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -74.191 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -885.595944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.595944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.362051 (E_RNA) where: Base-Base interactions energy: -620.605 where: short stacking energy: -263.003 Base-Backbone interact. energy: 2.354 local terms energy: -268.111729 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -66.105 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -67.212 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -870.610500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.610500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.094919 (E_RNA) where: Base-Base interactions energy: -622.074 where: short stacking energy: -266.289 Base-Backbone interact. energy: -1.508 local terms energy: -247.513042 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -74.047 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -770.165202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.165202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.085220 (E_RNA) where: Base-Base interactions energy: -524.722 where: short stacking energy: -215.998 Base-Backbone interact. energy: 1.738 local terms energy: -253.101361 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -61.528 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -787.834778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.834778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.022074 (E_RNA) where: Base-Base interactions energy: -518.541 where: short stacking energy: -228.685 Base-Backbone interact. energy: -1.188 local terms energy: -271.293364 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -45.534 tors. eta vs tors. theta energy: -62.887 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1138.880887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.880887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.258163 (E_RNA) where: Base-Base interactions energy: -815.222 where: short stacking energy: -353.022 Base-Backbone interact. energy: -1.483 local terms energy: -322.552788 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -66.843 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -97.891 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: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1127.598549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.598549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.218324 (E_RNA) where: Base-Base interactions energy: -789.747 where: short stacking energy: -346.849 Base-Backbone interact. energy: -1.871 local terms energy: -336.600250 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -61.948 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -53.210 tors. eta vs tors. theta energy: -100.133 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: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1061.928951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.928951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.558401 (E_RNA) where: Base-Base interactions energy: -727.476 where: short stacking energy: -312.415 Base-Backbone interact. energy: -2.691 local terms energy: -332.392161 where: bonds (distance) C4'-P energy: -67.907 bonds (distance) P-C4' energy: -67.870 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -48.028 tors. eta vs tors. theta energy: -83.835 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: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1002.990474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.990474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.500332 (E_RNA) where: Base-Base interactions energy: -708.125 where: short stacking energy: -289.883 Base-Backbone interact. energy: -2.650 local terms energy: -292.726067 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -82.604 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: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -990.967155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.967155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.406423 (E_RNA) where: Base-Base interactions energy: -705.475 where: short stacking energy: -306.320 Base-Backbone interact. energy: 2.811 local terms energy: -288.742412 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -46.747 tors. eta vs tors. theta energy: -77.976 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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -921.710416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.710416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.910997 (E_RNA) where: Base-Base interactions energy: -648.274 where: short stacking energy: -283.074 Base-Backbone interact. energy: -0.410 local terms energy: -274.227376 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -80.459 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -929.021987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.021987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.794133 (E_RNA) where: Base-Base interactions energy: -633.955 where: short stacking energy: -265.414 Base-Backbone interact. energy: 0.355 local terms energy: -296.194446 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -59.871 flat angles P-C4'-P energy: -49.378 tors. eta vs tors. theta energy: -79.737 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: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -871.366010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.366010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.854411 (E_RNA) where: Base-Base interactions energy: -593.305 where: short stacking energy: -251.846 Base-Backbone interact. energy: -1.156 local terms energy: -277.393282 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -47.768 tors. eta vs tors. theta energy: -71.260 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -794.315088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.315088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.035485 (E_RNA) where: Base-Base interactions energy: -536.040 where: short stacking energy: -231.661 Base-Backbone interact. energy: -0.208 local terms energy: -258.786611 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -60.619 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -803.049364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.049364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.956740 (E_RNA) where: Base-Base interactions energy: -542.208 where: short stacking energy: -237.304 Base-Backbone interact. energy: 0.108 local terms energy: -261.856121 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -62.405 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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1134.261062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.261062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.512791 (E_RNA) where: Base-Base interactions energy: -794.615 where: short stacking energy: -333.134 Base-Backbone interact. energy: -2.452 local terms energy: -337.445463 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -68.495 flat angles C4'-P-C4' energy: -69.697 flat angles P-C4'-P energy: -49.484 tors. eta vs tors. theta energy: -91.005 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1106.026096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.026096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.536652 (E_RNA) where: Base-Base interactions energy: -776.308 where: short stacking energy: -346.755 Base-Backbone interact. energy: -2.173 local terms energy: -330.055833 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -72.582 flat angles P-C4'-P energy: -47.537 tors. eta vs tors. theta energy: -94.828 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1072.596937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.596937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.830316 (E_RNA) where: Base-Base interactions energy: -756.196 where: short stacking energy: -317.522 Base-Backbone interact. energy: -1.733 local terms energy: -314.900576 where: bonds (distance) C4'-P energy: -61.478 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -68.277 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -84.460 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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1025.367270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.367270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.070907 (E_RNA) where: Base-Base interactions energy: -711.599 where: short stacking energy: -316.796 Base-Backbone interact. energy: -1.043 local terms energy: -313.429258 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -67.532 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -85.664 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -984.791885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.791885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.625124 (E_RNA) where: Base-Base interactions energy: -697.540 where: short stacking energy: -289.520 Base-Backbone interact. energy: 1.359 local terms energy: -289.443969 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -79.570 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: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -941.188256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.188256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.125956 (E_RNA) where: Base-Base interactions energy: -642.977 where: short stacking energy: -273.592 Base-Backbone interact. energy: -1.433 local terms energy: -297.716331 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -60.441 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -80.352 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -943.436280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.436280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.410865 (E_RNA) where: Base-Base interactions energy: -659.231 where: short stacking energy: -267.364 Base-Backbone interact. energy: -1.953 local terms energy: -283.226754 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -69.035 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -71.450 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -815.801520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.801520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.601427 (E_RNA) where: Base-Base interactions energy: -560.212 where: short stacking energy: -231.560 Base-Backbone interact. energy: 0.741 local terms energy: -258.129884 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -66.822 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -862.985959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.985959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.895882 (E_RNA) where: Base-Base interactions energy: -608.959 where: short stacking energy: -267.277 Base-Backbone interact. energy: -2.341 local terms energy: -252.595499 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -73.895 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -750.938844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.938844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.841333 (E_RNA) where: Base-Base interactions energy: -513.769 where: short stacking energy: -217.233 Base-Backbone interact. energy: 0.398 local terms energy: -239.470408 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1133.979141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.979141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.525571 (E_RNA) where: Base-Base interactions energy: -795.607 where: short stacking energy: -342.525 Base-Backbone interact. energy: -1.013 local terms energy: -337.905394 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -69.614 flat angles P-C4'-P energy: -48.016 tors. eta vs tors. theta energy: -94.597 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1112.010350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.010350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.292945 (E_RNA) where: Base-Base interactions energy: -778.930 where: short stacking energy: -321.549 Base-Backbone interact. energy: -1.728 local terms energy: -331.634483 where: bonds (distance) C4'-P energy: -64.894 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -71.793 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -90.738 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1063.248686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.248686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.079223 (E_RNA) where: Base-Base interactions energy: -761.975 where: short stacking energy: -330.011 Base-Backbone interact. energy: -1.339 local terms energy: -300.764999 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -68.062 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -85.376 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1033.859398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.859398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.432208 (E_RNA) where: Base-Base interactions energy: -723.624 where: short stacking energy: -321.197 Base-Backbone interact. energy: -3.010 local terms energy: -307.798454 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -94.746 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: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -971.611102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.611102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.629221 (E_RNA) where: Base-Base interactions energy: -670.884 where: short stacking energy: -299.628 Base-Backbone interact. energy: -1.643 local terms energy: -300.101553 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -83.800 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -987.611128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.611128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.592008 (E_RNA) where: Base-Base interactions energy: -692.737 where: short stacking energy: -305.162 Base-Backbone interact. energy: -1.759 local terms energy: -294.096956 where: bonds (distance) C4'-P energy: -55.215 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -73.924 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -877.261853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.261853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.695791 (E_RNA) where: Base-Base interactions energy: -587.978 where: short stacking energy: -264.378 Base-Backbone interact. energy: -1.165 local terms energy: -288.553185 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -50.366 tors. eta vs tors. theta energy: -75.310 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -891.417183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.417183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.556540 (E_RNA) where: Base-Base interactions energy: -619.065 where: short stacking energy: -264.842 Base-Backbone interact. energy: -2.512 local terms energy: -270.979370 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -71.557 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -773.378614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.378614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.307764 (E_RNA) where: Base-Base interactions energy: -511.364 where: short stacking energy: -220.017 Base-Backbone interact. energy: -0.406 local terms energy: -262.538080 where: bonds (distance) C4'-P energy: -59.851 bonds (distance) P-C4' energy: -59.645 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -794.588731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.588731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.844526 (E_RNA) where: Base-Base interactions energy: -558.874 where: short stacking energy: -223.897 Base-Backbone interact. energy: 1.324 local terms energy: -238.294268 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -62.785 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1144.180369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.180369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.424896 (E_RNA) where: Base-Base interactions energy: -791.282 where: short stacking energy: -342.117 Base-Backbone interact. energy: 0.439 local terms energy: -353.581772 where: bonds (distance) C4'-P energy: -63.273 bonds (distance) P-C4' energy: -70.483 flat angles C4'-P-C4' energy: -72.917 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -96.872 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: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1103.670253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.670253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.422263 (E_RNA) where: Base-Base interactions energy: -759.040 where: short stacking energy: -341.264 Base-Backbone interact. energy: -0.656 local terms energy: -344.726651 where: bonds (distance) C4'-P energy: -62.200 bonds (distance) P-C4' energy: -66.350 flat angles C4'-P-C4' energy: -67.793 flat angles P-C4'-P energy: -52.864 tors. eta vs tors. theta energy: -95.520 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1085.446806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.446806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.144470 (E_RNA) where: Base-Base interactions energy: -772.936 where: short stacking energy: -314.189 Base-Backbone interact. energy: 4.402 local terms energy: -317.610586 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -58.440 flat angles C4'-P-C4' energy: -65.052 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -88.419 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: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1040.906321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.906321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.053375 (E_RNA) where: Base-Base interactions energy: -738.240 where: short stacking energy: -297.146 Base-Backbone interact. energy: 1.882 local terms energy: -304.695476 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -49.141 tors. eta vs tors. theta energy: -83.943 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -966.173625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.173625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.251801 (E_RNA) where: Base-Base interactions energy: -692.683 where: short stacking energy: -288.802 Base-Backbone interact. energy: -0.489 local terms energy: -274.080796 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -69.043 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -71.745 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -974.796446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.796446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.453425 (E_RNA) where: Base-Base interactions energy: -690.255 where: short stacking energy: -293.015 Base-Backbone interact. energy: -1.130 local terms energy: -284.067807 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -62.200 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -83.367 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: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -888.295536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.295536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.960566 (E_RNA) where: Base-Base interactions energy: -613.549 where: short stacking energy: -274.564 Base-Backbone interact. energy: -0.077 local terms energy: -276.334295 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -64.340 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -70.021 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -866.339668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.339668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.462523 (E_RNA) where: Base-Base interactions energy: -613.905 where: short stacking energy: -245.265 Base-Backbone interact. energy: -2.299 local terms energy: -251.258679 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -59.965 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: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -774.292521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.292521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.054728 (E_RNA) where: Base-Base interactions energy: -534.378 where: short stacking energy: -215.681 Base-Backbone interact. energy: -1.612 local terms energy: -240.065448 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -54.495 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -811.897079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.897079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.518751 (E_RNA) where: Base-Base interactions energy: -568.247 where: short stacking energy: -224.422 Base-Backbone interact. energy: 0.713 local terms energy: -246.984590 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -55.392 Dist. restrs. and SS energy: 2.622 (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: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1136.388327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.388327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.804536 (E_RNA) where: Base-Base interactions energy: -805.846 where: short stacking energy: -361.023 Base-Backbone interact. energy: 0.958 local terms energy: -331.916607 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -61.813 flat angles C4'-P-C4' energy: -77.017 flat angles P-C4'-P energy: -48.720 tors. eta vs tors. theta energy: -94.305 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1095.166553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.166553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.584726 (E_RNA) where: Base-Base interactions energy: -751.103 where: short stacking energy: -321.923 Base-Backbone interact. energy: -2.863 local terms energy: -341.618598 where: bonds (distance) C4'-P energy: -61.704 bonds (distance) P-C4' energy: -66.540 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -95.743 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1064.947371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.947371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.077616 (E_RNA) where: Base-Base interactions energy: -756.917 where: short stacking energy: -309.606 Base-Backbone interact. energy: 0.169 local terms energy: -308.329591 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -65.057 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -88.228 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1039.513932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.513932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.802844 (E_RNA) where: Base-Base interactions energy: -736.877 where: short stacking energy: -309.037 Base-Backbone interact. energy: 0.213 local terms energy: -303.139212 where: bonds (distance) C4'-P energy: -62.576 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -84.535 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -977.096136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.096136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.705710 (E_RNA) where: Base-Base interactions energy: -674.452 where: short stacking energy: -295.177 Base-Backbone interact. energy: -1.236 local terms energy: -302.017158 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -63.958 flat angles C4'-P-C4' energy: -67.239 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -83.112 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -953.249799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.249799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.132484 (E_RNA) where: Base-Base interactions energy: -666.631 where: short stacking energy: -279.230 Base-Backbone interact. energy: -1.736 local terms energy: -285.766097 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -81.741 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: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -906.665771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.665771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.955858 (E_RNA) where: Base-Base interactions energy: -641.294 where: short stacking energy: -276.303 Base-Backbone interact. energy: 2.567 local terms energy: -270.229074 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -63.150 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -66.524 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -870.627984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.627984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.294670 (E_RNA) where: Base-Base interactions energy: -596.519 where: short stacking energy: -253.236 Base-Backbone interact. energy: -1.211 local terms energy: -273.565381 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -64.240 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -61.149 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -828.189785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.189785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.164924 (E_RNA) where: Base-Base interactions energy: -606.464 where: short stacking energy: -245.934 Base-Backbone interact. energy: -0.932 local terms energy: -229.768734 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: 8.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -761.800600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.800600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.863699 (E_RNA) where: Base-Base interactions energy: -523.641 where: short stacking energy: -209.276 Base-Backbone interact. energy: 2.368 local terms energy: -244.590857 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -54.279 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: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1140.168736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.168736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.546578 (E_RNA) where: Base-Base interactions energy: -799.846 where: short stacking energy: -344.342 Base-Backbone interact. energy: -1.820 local terms energy: -339.880632 where: bonds (distance) C4'-P energy: -61.364 bonds (distance) P-C4' energy: -65.751 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -95.396 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1114.315231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.315231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.716737 (E_RNA) where: Base-Base interactions energy: -791.396 where: short stacking energy: -340.635 Base-Backbone interact. energy: -2.370 local terms energy: -325.951115 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -71.027 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -97.413 Dist. restrs. and SS energy: 5.402 (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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1058.538935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.538935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.001844 (E_RNA) where: Base-Base interactions energy: -748.195 where: short stacking energy: -309.293 Base-Backbone interact. energy: 0.379 local terms energy: -311.185722 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -65.218 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -94.554 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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1000.729012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.729012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.151003 (E_RNA) where: Base-Base interactions energy: -686.210 where: short stacking energy: -305.851 Base-Backbone interact. energy: -1.868 local terms energy: -313.073154 where: bonds (distance) C4'-P energy: -61.964 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -89.825 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1005.481057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.481057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.614773 (E_RNA) where: Base-Base interactions energy: -703.018 where: short stacking energy: -306.609 Base-Backbone interact. energy: 1.136 local terms energy: -304.732381 where: bonds (distance) C4'-P energy: -61.607 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -64.663 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -81.948 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -960.617982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.617982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.174813 (E_RNA) where: Base-Base interactions energy: -677.103 where: short stacking energy: -287.925 Base-Backbone interact. energy: 0.407 local terms energy: -284.478788 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -68.515 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -75.151 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: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -905.302495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.302495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.375610 (E_RNA) where: Base-Base interactions energy: -647.698 where: short stacking energy: -266.692 Base-Backbone interact. energy: 4.580 local terms energy: -263.257825 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -63.360 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -849.499115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.499115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.790505 (E_RNA) where: Base-Base interactions energy: -594.708 where: short stacking energy: -243.171 Base-Backbone interact. energy: -0.090 local terms energy: -255.992940 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -68.939 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -819.234359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.234359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.944247 (E_RNA) where: Base-Base interactions energy: -572.262 where: short stacking energy: -246.739 Base-Backbone interact. energy: -2.086 local terms energy: -245.596684 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -66.996 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: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -760.808176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.808176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.309128 (E_RNA) where: Base-Base interactions energy: -538.169 where: short stacking energy: -227.242 Base-Backbone interact. energy: -2.204 local terms energy: -226.936668 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -53.422 Dist. restrs. and SS energy: 6.501 (S_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: 366 Temperature: 0.900000 Total energy: -1124.655512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.655512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.821645 (E_RNA) where: Base-Base interactions energy: -789.563 where: short stacking energy: -334.766 Base-Backbone interact. energy: 0.067 local terms energy: -335.325536 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -60.619 flat angles C4'-P-C4' energy: -72.697 flat angles P-C4'-P energy: -47.689 tors. eta vs tors. theta energy: -94.876 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: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1090.797124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.797124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.212333 (E_RNA) where: Base-Base interactions energy: -771.909 where: short stacking energy: -334.994 Base-Backbone interact. energy: 5.641 local terms energy: -327.945189 where: bonds (distance) C4'-P energy: -64.130 bonds (distance) P-C4' energy: -63.451 flat angles C4'-P-C4' energy: -69.290 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -94.619 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1065.548549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.548549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.287905 (E_RNA) where: Base-Base interactions energy: -756.218 where: short stacking energy: -336.007 Base-Backbone interact. energy: 1.070 local terms energy: -311.140335 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -69.551 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -90.509 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: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1017.293829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.293829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.501089 (E_RNA) where: Base-Base interactions energy: -701.662 where: short stacking energy: -304.510 Base-Backbone interact. energy: -1.093 local terms energy: -314.745794 where: bonds (distance) C4'-P energy: -58.062 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -66.820 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -83.055 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: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1013.910678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.910678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.649875 (E_RNA) where: Base-Base interactions energy: -731.608 where: short stacking energy: -307.695 Base-Backbone interact. energy: 0.635 local terms energy: -283.676232 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -83.624 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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -981.544461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.544461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.596751 (E_RNA) where: Base-Base interactions energy: -683.973 where: short stacking energy: -286.782 Base-Backbone interact. energy: 0.079 local terms energy: -298.703096 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -66.822 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -81.932 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -897.588744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.588744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.325840 (E_RNA) where: Base-Base interactions energy: -638.106 where: short stacking energy: -270.957 Base-Backbone interact. energy: -1.334 local terms energy: -258.886307 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -73.977 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: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -876.642755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.642755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.827033 (E_RNA) where: Base-Base interactions energy: -622.765 where: short stacking energy: -269.537 Base-Backbone interact. energy: -0.737 local terms energy: -254.324530 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -73.523 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: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -787.469126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.469126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.599590 (E_RNA) where: Base-Base interactions energy: -531.326 where: short stacking energy: -219.972 Base-Backbone interact. energy: -0.834 local terms energy: -259.439503 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -767.411501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.411501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.999867 (E_RNA) where: Base-Base interactions energy: -560.774 where: short stacking energy: -234.830 Base-Backbone interact. energy: 0.832 local terms energy: -208.058729 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -59.097 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: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1124.647788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.647788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.209374 (E_RNA) where: Base-Base interactions energy: -792.572 where: short stacking energy: -331.297 Base-Backbone interact. energy: -1.554 local terms energy: -331.082682 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -65.358 flat angles C4'-P-C4' energy: -66.123 flat angles P-C4'-P energy: -52.721 tors. eta vs tors. theta energy: -92.026 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1134.857446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.857446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.237357 (E_RNA) where: Base-Base interactions energy: -801.428 where: short stacking energy: -336.306 Base-Backbone interact. energy: 2.109 local terms energy: -335.918252 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -61.124 flat angles C4'-P-C4' energy: -66.346 flat angles P-C4'-P energy: -48.591 tors. eta vs tors. theta energy: -101.294 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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1052.659912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.659912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.553751 (E_RNA) where: Base-Base interactions energy: -725.834 where: short stacking energy: -321.516 Base-Backbone interact. energy: -0.603 local terms energy: -330.117456 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -102.217 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1034.263232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.263232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.195313 (E_RNA) where: Base-Base interactions energy: -712.111 where: short stacking energy: -315.577 Base-Backbone interact. energy: -0.959 local terms energy: -322.125182 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -58.975 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -93.201 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -983.154144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.154144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.428335 (E_RNA) where: Base-Base interactions energy: -667.091 where: short stacking energy: -298.272 Base-Backbone interact. energy: -1.316 local terms energy: -316.021316 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -64.053 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -83.427 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -969.557216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.557216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.097152 (E_RNA) where: Base-Base interactions energy: -679.197 where: short stacking energy: -286.913 Base-Backbone interact. energy: -2.428 local terms energy: -288.471993 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -66.784 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -84.884 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -887.208064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.208064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.806674 (E_RNA) where: Base-Base interactions energy: -624.975 where: short stacking energy: -267.118 Base-Backbone interact. energy: -1.459 local terms energy: -261.372164 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -65.417 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -66.398 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: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -861.099053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.099053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.758011 (E_RNA) where: Base-Base interactions energy: -611.779 where: short stacking energy: -248.361 Base-Backbone interact. energy: 3.248 local terms energy: -253.227160 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -65.090 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: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -767.083965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.083965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.998252 (E_RNA) where: Base-Base interactions energy: -524.988 where: short stacking energy: -217.278 Base-Backbone interact. energy: 4.299 local terms energy: -251.309305 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -769.519843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.519843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.256706 (E_RNA) where: Base-Base interactions energy: -522.997 where: short stacking energy: -215.562 Base-Backbone interact. energy: -1.328 local terms energy: -247.931685 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -63.142 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -53.049 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: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1126.667631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.667631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.017026 (E_RNA) where: Base-Base interactions energy: -788.578 where: short stacking energy: -347.189 Base-Backbone interact. energy: 0.417 local terms energy: -338.856448 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -75.094 flat angles P-C4'-P energy: -52.299 tors. eta vs tors. theta energy: -103.376 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: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1111.195753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.195753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.527910 (E_RNA) where: Base-Base interactions energy: -795.188 where: short stacking energy: -325.914 Base-Backbone interact. energy: -0.914 local terms energy: -315.426174 where: bonds (distance) C4'-P energy: -63.646 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -68.896 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -84.894 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1064.040469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.040469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.977020 (E_RNA) where: Base-Base interactions energy: -758.946 where: short stacking energy: -325.515 Base-Backbone interact. energy: 3.240 local terms energy: -309.270767 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -66.144 flat angles C4'-P-C4' energy: -66.618 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -92.957 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -998.390274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.390274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.936632 (E_RNA) where: Base-Base interactions energy: -689.477 where: short stacking energy: -299.871 Base-Backbone interact. energy: 0.957 local terms energy: -310.416949 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -86.923 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: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -966.487459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.487459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.832054 (E_RNA) where: Base-Base interactions energy: -666.786 where: short stacking energy: -285.093 Base-Backbone interact. energy: -2.066 local terms energy: -302.980401 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -64.810 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -84.110 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -991.386931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.386931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.060761 (E_RNA) where: Base-Base interactions energy: -695.974 where: short stacking energy: -288.531 Base-Backbone interact. energy: 0.505 local terms energy: -296.591334 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -85.885 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: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -869.715272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.715272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.685590 (E_RNA) where: Base-Base interactions energy: -601.393 where: short stacking energy: -258.585 Base-Backbone interact. energy: 0.988 local terms energy: -270.280724 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -63.899 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -835.338390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.338390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.100370 (E_RNA) where: Base-Base interactions energy: -587.510 where: short stacking energy: -253.127 Base-Backbone interact. energy: -0.671 local terms energy: -247.919312 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -58.912 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -63.507 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: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -789.899897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.899897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.412410 (E_RNA) where: Base-Base interactions energy: -557.081 where: short stacking energy: -228.267 Base-Backbone interact. energy: -0.359 local terms energy: -233.972665 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -765.780157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.780157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.204835 (E_RNA) where: Base-Base interactions energy: -533.220 where: short stacking energy: -215.877 Base-Backbone interact. energy: -1.523 local terms energy: -232.462513 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: 1.425 (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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1127.563400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.563400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.837287 (E_RNA) where: Base-Base interactions energy: -782.440 where: short stacking energy: -333.324 Base-Backbone interact. energy: 3.635 local terms energy: -349.032301 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -59.429 flat angles C4'-P-C4' energy: -75.090 flat angles P-C4'-P energy: -56.977 tors. eta vs tors. theta energy: -101.167 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: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1075.931911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.931911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.621621 (E_RNA) where: Base-Base interactions energy: -762.145 where: short stacking energy: -336.711 Base-Backbone interact. energy: 6.883 local terms energy: -321.359503 where: bonds (distance) C4'-P energy: -64.128 bonds (distance) P-C4' energy: -53.408 flat angles C4'-P-C4' energy: -64.157 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -94.287 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: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1093.326891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.326891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.702663 (E_RNA) where: Base-Base interactions energy: -767.679 where: short stacking energy: -331.540 Base-Backbone interact. energy: -4.290 local terms energy: -321.733611 where: bonds (distance) C4'-P energy: -58.693 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -47.974 tors. eta vs tors. theta energy: -88.559 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1001.881490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.881490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.023768 (E_RNA) where: Base-Base interactions energy: -692.854 where: short stacking energy: -302.992 Base-Backbone interact. energy: 3.574 local terms energy: -314.743517 where: bonds (distance) C4'-P energy: -63.012 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -64.025 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -91.390 Dist. restrs. and SS energy: 2.142 (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: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -977.024345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.024345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.809113 (E_RNA) where: Base-Base interactions energy: -673.591 where: short stacking energy: -291.412 Base-Backbone interact. energy: -1.508 local terms energy: -302.710383 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -60.632 flat angles C4'-P-C4' energy: -67.527 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -82.928 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -940.501503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.501503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.989752 (E_RNA) where: Base-Base interactions energy: -660.498 where: short stacking energy: -272.063 Base-Backbone interact. energy: -0.613 local terms energy: -279.878423 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -77.263 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -856.098026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.098026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.434931 (E_RNA) where: Base-Base interactions energy: -598.860 where: short stacking energy: -262.818 Base-Backbone interact. energy: -1.408 local terms energy: -256.167485 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -54.843 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -857.943200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.943200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.352169 (E_RNA) where: Base-Base interactions energy: -587.824 where: short stacking energy: -250.442 Base-Backbone interact. energy: -1.027 local terms energy: -269.501175 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -826.482708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.482708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.488047 (E_RNA) where: Base-Base interactions energy: -573.203 where: short stacking energy: -247.332 Base-Backbone interact. energy: -0.534 local terms energy: -253.750526 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -68.402 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: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -762.900323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.900323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.419516 (E_RNA) where: Base-Base interactions energy: -540.079 where: short stacking energy: -222.654 Base-Backbone interact. energy: 2.760 local terms energy: -226.100771 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -54.396 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: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1125.244954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.244954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.851660 (E_RNA) where: Base-Base interactions energy: -780.468 where: short stacking energy: -330.919 Base-Backbone interact. energy: 7.137 local terms energy: -352.520689 where: bonds (distance) C4'-P energy: -68.080 bonds (distance) P-C4' energy: -62.327 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -53.793 tors. eta vs tors. theta energy: -96.726 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1055.875269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.875269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.219715 (E_RNA) where: Base-Base interactions energy: -732.778 where: short stacking energy: -314.290 Base-Backbone interact. energy: 2.448 local terms energy: -325.890253 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -72.953 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -89.468 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1080.047679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.047679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.264722 (E_RNA) where: Base-Base interactions energy: -767.604 where: short stacking energy: -329.366 Base-Backbone interact. energy: 0.538 local terms energy: -313.199518 where: bonds (distance) C4'-P energy: -62.682 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -92.981 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1020.967357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.967357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.343291 (E_RNA) where: Base-Base interactions energy: -704.928 where: short stacking energy: -288.338 Base-Backbone interact. energy: -0.627 local terms energy: -315.787831 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -68.389 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -81.986 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: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -987.474666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.474666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.786267 (E_RNA) where: Base-Base interactions energy: -692.506 where: short stacking energy: -291.011 Base-Backbone interact. energy: 3.929 local terms energy: -301.209055 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -70.438 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -88.829 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -947.469973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.469973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.308870 (E_RNA) where: Base-Base interactions energy: -652.684 where: short stacking energy: -272.262 Base-Backbone interact. energy: -0.888 local terms energy: -294.736605 where: bonds (distance) C4'-P energy: -63.200 bonds (distance) P-C4' energy: -61.421 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -76.540 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: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -884.692682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.692682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.737127 (E_RNA) where: Base-Base interactions energy: -596.534 where: short stacking energy: -270.258 Base-Backbone interact. energy: 0.136 local terms energy: -290.339333 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -65.556 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -78.209 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: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -852.387089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.387089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.696214 (E_RNA) where: Base-Base interactions energy: -602.313 where: short stacking energy: -247.821 Base-Backbone interact. energy: 3.344 local terms energy: -254.727610 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -62.967 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -813.427752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.427752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.676899 (E_RNA) where: Base-Base interactions energy: -550.827 where: short stacking energy: -236.758 Base-Backbone interact. energy: -0.611 local terms energy: -262.238444 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -63.691 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -785.843550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.843550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.577642 (E_RNA) where: Base-Base interactions energy: -547.672 where: short stacking energy: -215.290 Base-Backbone interact. energy: -1.744 local terms energy: -237.161348 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -52.072 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: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1150.060445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.060445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.347125 (E_RNA) where: Base-Base interactions energy: -801.803 where: short stacking energy: -350.971 Base-Backbone interact. energy: -1.418 local terms energy: -347.125631 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -63.654 flat angles C4'-P-C4' energy: -68.711 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -103.034 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1049.510895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.510895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.803147 (E_RNA) where: Base-Base interactions energy: -726.024 where: short stacking energy: -315.657 Base-Backbone interact. energy: -1.983 local terms energy: -322.795958 where: bonds (distance) C4'-P energy: -61.926 bonds (distance) P-C4' energy: -59.655 flat angles C4'-P-C4' energy: -68.349 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -88.936 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: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1098.403325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.403325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.056388 (E_RNA) where: Base-Base interactions energy: -773.790 where: short stacking energy: -338.417 Base-Backbone interact. energy: 0.342 local terms energy: -325.609096 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -69.448 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -96.374 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: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -998.092293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.092293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.629844 (E_RNA) where: Base-Base interactions energy: -694.651 where: short stacking energy: -302.880 Base-Backbone interact. energy: 4.067 local terms energy: -309.045873 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -65.798 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -76.707 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1004.052292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.052292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.865292 (E_RNA) where: Base-Base interactions energy: -695.433 where: short stacking energy: -297.900 Base-Backbone interact. energy: -5.096 local terms energy: -304.336691 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -45.080 tors. eta vs tors. theta energy: -90.019 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: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -929.787768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.787768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.382655 (E_RNA) where: Base-Base interactions energy: -649.347 where: short stacking energy: -255.123 Base-Backbone interact. energy: 2.120 local terms energy: -283.155169 where: bonds (distance) C4'-P energy: -66.997 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -67.896 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: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -894.121094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.121094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.374311 (E_RNA) where: Base-Base interactions energy: -608.278 where: short stacking energy: -249.740 Base-Backbone interact. energy: 9.571 local terms energy: -295.666791 where: bonds (distance) C4'-P energy: -61.814 bonds (distance) P-C4' energy: -66.447 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -836.160876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.160876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.231123 (E_RNA) where: Base-Base interactions energy: -597.810 where: short stacking energy: -238.349 Base-Backbone interact. energy: 2.796 local terms energy: -242.216533 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -57.383 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: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -816.375010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.375010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.189420 (E_RNA) where: Base-Base interactions energy: -556.664 where: short stacking energy: -241.553 Base-Backbone interact. energy: -1.375 local terms energy: -260.149816 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -61.692 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -59.640 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: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -775.725234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.725234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.252540 (E_RNA) where: Base-Base interactions energy: -525.262 where: short stacking energy: -223.740 Base-Backbone interact. energy: -2.345 local terms energy: -250.644961 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -69.981 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 2.527 (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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1148.979219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.979219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.303520 (E_RNA) where: Base-Base interactions energy: -804.257 where: short stacking energy: -349.473 Base-Backbone interact. energy: 1.683 local terms energy: -346.728640 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -70.286 flat angles P-C4'-P energy: -53.316 tors. eta vs tors. theta energy: -103.049 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1069.014937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.014937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.473565 (E_RNA) where: Base-Base interactions energy: -746.990 where: short stacking energy: -324.967 Base-Backbone interact. energy: 2.952 local terms energy: -325.435969 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -67.496 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -91.977 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: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1075.742839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.742839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.248591 (E_RNA) where: Base-Base interactions energy: -743.488 where: short stacking energy: -307.675 Base-Backbone interact. energy: -0.332 local terms energy: -332.428842 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -70.611 flat angles P-C4'-P energy: -52.376 tors. eta vs tors. theta energy: -88.252 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: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -997.807860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.807860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.740960 (E_RNA) where: Base-Base interactions energy: -695.079 where: short stacking energy: -293.554 Base-Backbone interact. energy: -1.123 local terms energy: -303.539228 where: bonds (distance) C4'-P energy: -65.868 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -81.043 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -982.743289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.743289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.155578 (E_RNA) where: Base-Base interactions energy: -668.261 where: short stacking energy: -290.375 Base-Backbone interact. energy: -3.026 local terms energy: -311.868088 where: bonds (distance) C4'-P energy: -59.875 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -85.572 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -950.238724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.238724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.111934 (E_RNA) where: Base-Base interactions energy: -676.642 where: short stacking energy: -268.649 Base-Backbone interact. energy: -2.427 local terms energy: -273.042572 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -49.212 tors. eta vs tors. theta energy: -65.401 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -885.276092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.276092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.147394 (E_RNA) where: Base-Base interactions energy: -618.233 where: short stacking energy: -286.820 Base-Backbone interact. energy: -1.310 local terms energy: -266.604243 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -74.364 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: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -885.195406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.195406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.688367 (E_RNA) where: Base-Base interactions energy: -625.400 where: short stacking energy: -256.450 Base-Backbone interact. energy: 0.930 local terms energy: -261.218595 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -72.784 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: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -793.704700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.704700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.903666 (E_RNA) where: Base-Base interactions energy: -549.615 where: short stacking energy: -237.241 Base-Backbone interact. energy: -0.206 local terms energy: -248.082335 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -791.690211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.690211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.473628 (E_RNA) where: Base-Base interactions energy: -551.989 where: short stacking energy: -231.795 Base-Backbone interact. energy: -1.959 local terms energy: -238.525386 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -63.432 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1142.108834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.108834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.771788 (E_RNA) where: Base-Base interactions energy: -812.674 where: short stacking energy: -352.498 Base-Backbone interact. energy: -0.713 local terms energy: -329.385021 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -65.112 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -99.715 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: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1084.559379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.559379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.437023 (E_RNA) where: Base-Base interactions energy: -771.942 where: short stacking energy: -347.931 Base-Backbone interact. energy: -2.251 local terms energy: -311.243637 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -62.110 flat angles P-C4'-P energy: -46.228 tors. eta vs tors. theta energy: -93.054 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1072.231444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.231444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.969210 (E_RNA) where: Base-Base interactions energy: -752.269 where: short stacking energy: -320.113 Base-Backbone interact. energy: -2.167 local terms energy: -318.533093 where: bonds (distance) C4'-P energy: -62.067 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -69.851 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -87.250 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: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1011.580650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.580650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.319340 (E_RNA) where: Base-Base interactions energy: -717.553 where: short stacking energy: -302.044 Base-Backbone interact. energy: -0.239 local terms energy: -294.527133 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -67.605 flat angles P-C4'-P energy: -45.432 tors. eta vs tors. theta energy: -84.990 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: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -964.065625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.065625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.739728 (E_RNA) where: Base-Base interactions energy: -670.221 where: short stacking energy: -295.784 Base-Backbone interact. energy: 1.979 local terms energy: -296.497428 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -64.760 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -81.561 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -948.055052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.055052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.505939 (E_RNA) where: Base-Base interactions energy: -678.938 where: short stacking energy: -273.401 Base-Backbone interact. energy: 1.953 local terms energy: -271.520553 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -77.006 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: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -873.145361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.145361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.338559 (E_RNA) where: Base-Base interactions energy: -599.424 where: short stacking energy: -269.095 Base-Backbone interact. energy: -1.162 local terms energy: -273.752644 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -899.953144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.953144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.282909 (E_RNA) where: Base-Base interactions energy: -636.661 where: short stacking energy: -248.558 Base-Backbone interact. energy: -2.440 local terms energy: -262.181820 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -61.307 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: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -797.650314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.650314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.227586 (E_RNA) where: Base-Base interactions energy: -546.468 where: short stacking energy: -229.913 Base-Backbone interact. energy: 0.131 local terms energy: -251.890276 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -58.998 flat angles P-C4'-P energy: -49.791 tors. eta vs tors. theta energy: -56.394 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -760.898083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.898083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.745846 (E_RNA) where: Base-Base interactions energy: -530.604 where: short stacking energy: -235.002 Base-Backbone interact. energy: -0.445 local terms energy: -233.697181 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -66.125 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: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1146.919545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.919545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.457439 (E_RNA) where: Base-Base interactions energy: -798.859 where: short stacking energy: -332.007 Base-Backbone interact. energy: -2.357 local terms energy: -346.241737 where: bonds (distance) C4'-P energy: -59.687 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -77.520 flat angles P-C4'-P energy: -50.636 tors. eta vs tors. theta energy: -96.650 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1060.571715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.571715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.123766 (E_RNA) where: Base-Base interactions energy: -738.827 where: short stacking energy: -338.126 Base-Backbone interact. energy: 0.737 local terms energy: -323.033213 where: bonds (distance) C4'-P energy: -59.698 bonds (distance) P-C4' energy: -66.210 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -87.849 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: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1066.595763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.595763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.781112 (E_RNA) where: Base-Base interactions energy: -744.226 where: short stacking energy: -325.033 Base-Backbone interact. energy: -3.086 local terms energy: -319.469466 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -49.198 tors. eta vs tors. theta energy: -95.311 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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1056.038042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.038042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.107764 (E_RNA) where: Base-Base interactions energy: -739.774 where: short stacking energy: -326.206 Base-Backbone interact. energy: -2.026 local terms energy: -317.308086 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -62.392 flat angles C4'-P-C4' energy: -64.086 flat angles P-C4'-P energy: -53.732 tors. eta vs tors. theta energy: -86.014 Dist. restrs. and SS energy: 3.070 (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: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1003.887797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.887797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.588992 (E_RNA) where: Base-Base interactions energy: -711.776 where: short stacking energy: -302.633 Base-Backbone interact. energy: -0.038 local terms energy: -292.774450 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -71.126 flat angles P-C4'-P energy: -44.673 tors. eta vs tors. theta energy: -83.567 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: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -943.471831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.471831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.456391 (E_RNA) where: Base-Base interactions energy: -652.913 where: short stacking energy: -269.335 Base-Backbone interact. energy: 2.599 local terms energy: -294.142492 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -88.303 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: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -905.837188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.837188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.946987 (E_RNA) where: Base-Base interactions energy: -644.834 where: short stacking energy: -266.910 Base-Backbone interact. energy: -1.658 local terms energy: -260.455762 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -69.166 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -851.299110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.299110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.767054 (E_RNA) where: Base-Base interactions energy: -586.697 where: short stacking energy: -234.972 Base-Backbone interact. energy: -1.185 local terms energy: -264.884429 where: bonds (distance) C4'-P energy: -65.431 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -829.340569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.340569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.983784 (E_RNA) where: Base-Base interactions energy: -562.790 where: short stacking energy: -251.248 Base-Backbone interact. energy: -0.833 local terms energy: -267.361090 where: bonds (distance) C4'-P energy: -61.917 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -61.966 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -775.098331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.098331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.397685 (E_RNA) where: Base-Base interactions energy: -526.173 where: short stacking energy: -213.876 Base-Backbone interact. energy: -2.542 local terms energy: -249.683495 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1154.133483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.133483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.735090 (E_RNA) where: Base-Base interactions energy: -801.960 where: short stacking energy: -345.810 Base-Backbone interact. energy: -2.075 local terms energy: -350.699968 where: bonds (distance) C4'-P energy: -63.472 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -69.157 flat angles P-C4'-P energy: -53.494 tors. eta vs tors. theta energy: -99.176 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1087.494837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.494837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.675747 (E_RNA) where: Base-Base interactions energy: -765.011 where: short stacking energy: -327.284 Base-Backbone interact. energy: -2.261 local terms energy: -320.403796 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -61.112 flat angles C4'-P-C4' energy: -67.361 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -87.821 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1037.451650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.451650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.543146 (E_RNA) where: Base-Base interactions energy: -718.469 where: short stacking energy: -314.243 Base-Backbone interact. energy: -2.699 local terms energy: -317.375355 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -60.615 flat angles C4'-P-C4' energy: -70.833 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -83.088 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1058.179086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.179086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.564205 (E_RNA) where: Base-Base interactions energy: -735.781 where: short stacking energy: -318.468 Base-Backbone interact. energy: 0.999 local terms energy: -325.782277 where: bonds (distance) C4'-P energy: -62.617 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -89.094 Dist. restrs. and SS energy: 2.385 (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: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1000.228724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.228724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.669802 (E_RNA) where: Base-Base interactions energy: -674.664 where: short stacking energy: -292.197 Base-Backbone interact. energy: -1.055 local terms energy: -325.950535 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -89.424 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -948.966607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.966607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.318287 (E_RNA) where: Base-Base interactions energy: -659.730 where: short stacking energy: -286.284 Base-Backbone interact. energy: 0.361 local terms energy: -289.949333 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -67.738 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -82.802 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -911.906283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.906283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.315785 (E_RNA) where: Base-Base interactions energy: -663.342 where: short stacking energy: -272.178 Base-Backbone interact. energy: -3.435 local terms energy: -246.539650 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -71.174 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -839.405196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.405196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.807187 (E_RNA) where: Base-Base interactions energy: -578.683 where: short stacking energy: -255.827 Base-Backbone interact. energy: -0.118 local terms energy: -262.006005 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -66.368 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -71.086 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -808.943053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.943053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.711347 (E_RNA) where: Base-Base interactions energy: -566.714 where: short stacking energy: -253.190 Base-Backbone interact. energy: 3.793 local terms energy: -246.790596 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -64.791 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: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -753.784391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.784391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.576502 (E_RNA) where: Base-Base interactions energy: -535.624 where: short stacking energy: -223.897 Base-Backbone interact. energy: -1.934 local terms energy: -218.018566 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1132.588543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.588543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.010657 (E_RNA) where: Base-Base interactions energy: -806.654 where: short stacking energy: -337.763 Base-Backbone interact. energy: 1.197 local terms energy: -327.553808 where: bonds (distance) C4'-P energy: -63.669 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -69.478 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -95.410 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1109.228529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.228529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.233019 (E_RNA) where: Base-Base interactions energy: -780.451 where: short stacking energy: -336.740 Base-Backbone interact. energy: 0.992 local terms energy: -330.774649 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -60.655 flat angles C4'-P-C4' energy: -68.714 flat angles P-C4'-P energy: -49.176 tors. eta vs tors. theta energy: -91.806 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: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1054.563237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.563237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.964428 (E_RNA) where: Base-Base interactions energy: -724.722 where: short stacking energy: -304.464 Base-Backbone interact. energy: -1.310 local terms energy: -328.932258 where: bonds (distance) C4'-P energy: -60.698 bonds (distance) P-C4' energy: -61.308 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -87.649 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -994.330580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.330580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.146696 (E_RNA) where: Base-Base interactions energy: -682.790 where: short stacking energy: -297.611 Base-Backbone interact. energy: -1.680 local terms energy: -310.676337 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -49.746 tors. eta vs tors. theta energy: -88.585 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1010.822163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.822163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.989121 (E_RNA) where: Base-Base interactions energy: -711.492 where: short stacking energy: -303.325 Base-Backbone interact. energy: -1.802 local terms energy: -298.695863 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -47.674 tors. eta vs tors. theta energy: -82.409 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -930.919367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.919367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.547243 (E_RNA) where: Base-Base interactions energy: -641.124 where: short stacking energy: -275.144 Base-Backbone interact. energy: 4.720 local terms energy: -295.143647 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -76.604 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: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -931.246191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.246191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.144822 (E_RNA) where: Base-Base interactions energy: -673.383 where: short stacking energy: -269.678 Base-Backbone interact. energy: -1.047 local terms energy: -257.714608 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -66.301 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -63.559 Dist. restrs. and SS energy: 0.899 (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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -861.326051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.326051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.379219 (E_RNA) where: Base-Base interactions energy: -589.566 where: short stacking energy: -249.070 Base-Backbone interact. energy: -0.712 local terms energy: -272.101631 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -67.959 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -814.222358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.222358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.083727 (E_RNA) where: Base-Base interactions energy: -568.343 where: short stacking energy: -251.350 Base-Backbone interact. energy: -0.514 local terms energy: -247.226847 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -75.100 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: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -763.746893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.746893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.556958 (E_RNA) where: Base-Base interactions energy: -525.529 where: short stacking energy: -213.641 Base-Backbone interact. energy: -0.049 local terms energy: -239.978693 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 1.810 (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: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1140.524491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.524491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.918003 (E_RNA) where: Base-Base interactions energy: -787.200 where: short stacking energy: -342.305 Base-Backbone interact. energy: -3.604 local terms energy: -350.114214 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -74.958 flat angles P-C4'-P energy: -52.260 tors. eta vs tors. theta energy: -101.371 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: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1080.772662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.772662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.044625 (E_RNA) where: Base-Base interactions energy: -758.785 where: short stacking energy: -323.351 Base-Backbone interact. energy: -0.602 local terms energy: -321.657644 where: bonds (distance) C4'-P energy: -63.584 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -70.027 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -92.443 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1073.188408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.188408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.292018 (E_RNA) where: Base-Base interactions energy: -754.211 where: short stacking energy: -309.145 Base-Backbone interact. energy: 3.973 local terms energy: -324.053343 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -69.834 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -90.723 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1023.052133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.052133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.383678 (E_RNA) where: Base-Base interactions energy: -709.252 where: short stacking energy: -313.680 Base-Backbone interact. energy: 1.124 local terms energy: -315.255488 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -69.706 flat angles C4'-P-C4' energy: -66.604 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -82.649 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: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -999.106344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.106344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.670755 (E_RNA) where: Base-Base interactions energy: -699.054 where: short stacking energy: -304.007 Base-Backbone interact. energy: -0.375 local terms energy: -300.242066 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -83.982 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -950.116903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.116903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.557141 (E_RNA) where: Base-Base interactions energy: -661.909 where: short stacking energy: -275.651 Base-Backbone interact. energy: 0.730 local terms energy: -290.377659 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -62.270 flat angles P-C4'-P energy: -47.793 tors. eta vs tors. theta energy: -74.921 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: 377 Temperature: 1.200000 Total energy: -915.435267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.435267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.003394 (E_RNA) where: Base-Base interactions energy: -641.894 where: short stacking energy: -281.151 Base-Backbone interact. energy: -1.340 local terms energy: -272.770120 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -61.922 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -71.463 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: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -833.290848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.290848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.120665 (E_RNA) where: Base-Base interactions energy: -586.906 where: short stacking energy: -241.596 Base-Backbone interact. energy: 4.129 local terms energy: -255.343613 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -827.722184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.722184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.605365 (E_RNA) where: Base-Base interactions energy: -588.192 where: short stacking energy: -255.915 Base-Backbone interact. energy: 1.386 local terms energy: -242.799206 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -768.523367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.523367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.560418 (E_RNA) where: Base-Base interactions energy: -539.111 where: short stacking energy: -230.613 Base-Backbone interact. energy: -2.679 local terms energy: -228.770435 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1137.605183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.605183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.070005 (E_RNA) where: Base-Base interactions energy: -802.430 where: short stacking energy: -332.243 Base-Backbone interact. energy: -0.114 local terms energy: -335.526678 where: bonds (distance) C4'-P energy: -61.312 bonds (distance) P-C4' energy: -65.281 flat angles C4'-P-C4' energy: -68.149 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -98.178 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1103.555970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.555970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.847110 (E_RNA) where: Base-Base interactions energy: -769.012 where: short stacking energy: -327.413 Base-Backbone interact. energy: -1.478 local terms energy: -333.357990 where: bonds (distance) C4'-P energy: -65.717 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -73.388 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -95.600 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1063.970687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.970687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.262608 (E_RNA) where: Base-Base interactions energy: -768.352 where: short stacking energy: -336.388 Base-Backbone interact. energy: -0.679 local terms energy: -295.231994 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -68.981 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -83.902 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1032.251411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.251411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.640834 (E_RNA) where: Base-Base interactions energy: -713.822 where: short stacking energy: -320.172 Base-Backbone interact. energy: -0.436 local terms energy: -318.382658 where: bonds (distance) C4'-P energy: -59.233 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -92.780 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: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -964.838951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.838951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.288275 (E_RNA) where: Base-Base interactions energy: -664.318 where: short stacking energy: -285.030 Base-Backbone interact. energy: -1.968 local terms energy: -299.002469 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -72.982 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -75.078 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: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -917.144241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.144241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.764094 (E_RNA) where: Base-Base interactions energy: -638.596 where: short stacking energy: -261.918 Base-Backbone interact. energy: -2.255 local terms energy: -276.913043 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -75.345 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -900.046613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.046613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.396456 (E_RNA) where: Base-Base interactions energy: -622.621 where: short stacking energy: -258.971 Base-Backbone interact. energy: -2.039 local terms energy: -276.736119 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -75.599 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: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -857.713269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.713269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.169041 (E_RNA) where: Base-Base interactions energy: -604.876 where: short stacking energy: -258.696 Base-Backbone interact. energy: 0.709 local terms energy: -260.001748 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -808.678894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.678894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.974306 (E_RNA) where: Base-Base interactions energy: -537.082 where: short stacking energy: -229.042 Base-Backbone interact. energy: -1.892 local terms energy: -274.000637 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -67.272 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -778.766085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.766085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.549866 (E_RNA) where: Base-Base interactions energy: -546.503 where: short stacking energy: -245.401 Base-Backbone interact. energy: -0.427 local terms energy: -233.619515 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: 1.784 (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: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1124.574341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.574341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.695120 (E_RNA) where: Base-Base interactions energy: -795.507 where: short stacking energy: -343.482 Base-Backbone interact. energy: -0.665 local terms energy: -329.522872 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -67.040 flat angles C4'-P-C4' energy: -67.482 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -98.388 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1099.769615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.769615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.477298 (E_RNA) where: Base-Base interactions energy: -771.236 where: short stacking energy: -328.540 Base-Backbone interact. energy: -0.976 local terms energy: -328.265556 where: bonds (distance) C4'-P energy: -60.591 bonds (distance) P-C4' energy: -63.547 flat angles C4'-P-C4' energy: -69.334 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -93.450 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: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1075.894133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.894133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.193336 (E_RNA) where: Base-Base interactions energy: -760.425 where: short stacking energy: -331.054 Base-Backbone interact. energy: -0.021 local terms energy: -315.746859 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -67.180 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -93.344 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: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1013.847944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.847944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.843537 (E_RNA) where: Base-Base interactions energy: -697.197 where: short stacking energy: -304.613 Base-Backbone interact. energy: 1.076 local terms energy: -318.721762 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -66.584 flat angles P-C4'-P energy: -49.887 tors. eta vs tors. theta energy: -86.253 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -963.687087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.687087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.278276 (E_RNA) where: Base-Base interactions energy: -681.108 where: short stacking energy: -296.509 Base-Backbone interact. energy: -2.711 local terms energy: -280.460011 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -64.717 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -81.295 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: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -942.038620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.038620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.636232 (E_RNA) where: Base-Base interactions energy: -656.197 where: short stacking energy: -262.804 Base-Backbone interact. energy: -1.152 local terms energy: -286.287496 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -67.864 Dist. restrs. and SS energy: 1.598 (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: 379 Temperature: 1.200000 Total energy: -938.423467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.423467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.863738 (E_RNA) where: Base-Base interactions energy: -647.020 where: short stacking energy: -279.931 Base-Backbone interact. energy: -2.186 local terms energy: -292.657177 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -68.737 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -78.868 Dist. restrs. and SS energy: 3.440 (S_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: 1.250000 Total energy: -854.033219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.033219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.988886 (E_RNA) where: Base-Base interactions energy: -573.789 where: short stacking energy: -263.793 Base-Backbone interact. energy: -0.798 local terms energy: -280.401918 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -58.057 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -844.483422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.483422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.994318 (E_RNA) where: Base-Base interactions energy: -583.981 where: short stacking energy: -242.329 Base-Backbone interact. energy: -0.709 local terms energy: -261.304821 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -775.953015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.953015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.856401 (E_RNA) where: Base-Base interactions energy: -520.237 where: short stacking energy: -223.191 Base-Backbone interact. energy: -1.158 local terms energy: -256.461232 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -55.241 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1116.651104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.651104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.605345 (E_RNA) where: Base-Base interactions energy: -760.105 where: short stacking energy: -328.119 Base-Backbone interact. energy: 0.700 local terms energy: -358.200869 where: bonds (distance) C4'-P energy: -66.803 bonds (distance) P-C4' energy: -67.377 flat angles C4'-P-C4' energy: -70.450 flat angles P-C4'-P energy: -56.414 tors. eta vs tors. theta energy: -97.156 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: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1061.515948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.515948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.210138 (E_RNA) where: Base-Base interactions energy: -752.432 where: short stacking energy: -326.165 Base-Backbone interact. energy: -1.372 local terms energy: -308.406125 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -66.354 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -91.713 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: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1067.942389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.942389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.583536 (E_RNA) where: Base-Base interactions energy: -761.939 where: short stacking energy: -338.491 Base-Backbone interact. energy: -1.369 local terms energy: -305.275432 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -68.237 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -97.203 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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1022.906505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.906505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.364104 (E_RNA) where: Base-Base interactions energy: -702.573 where: short stacking energy: -312.778 Base-Backbone interact. energy: -1.127 local terms energy: -319.664111 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -68.730 flat angles C4'-P-C4' energy: -66.540 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -86.346 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -988.542894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.542894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.198026 (E_RNA) where: Base-Base interactions energy: -688.721 where: short stacking energy: -297.618 Base-Backbone interact. energy: -2.950 local terms energy: -297.526940 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -63.907 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -78.935 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -898.134198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.134198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.956254 (E_RNA) where: Base-Base interactions energy: -629.115 where: short stacking energy: -255.926 Base-Backbone interact. energy: -1.766 local terms energy: -268.075269 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -69.477 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: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -876.235762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.235762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.766446 (E_RNA) where: Base-Base interactions energy: -606.027 where: short stacking energy: -251.506 Base-Backbone interact. energy: -1.340 local terms energy: -269.399770 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -47.373 tors. eta vs tors. theta energy: -71.805 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -838.190252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.190252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.555233 (E_RNA) where: Base-Base interactions energy: -593.677 where: short stacking energy: -245.230 Base-Backbone interact. energy: -0.205 local terms energy: -244.673007 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -845.523004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.523004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.244177 (E_RNA) where: Base-Base interactions energy: -586.761 where: short stacking energy: -255.873 Base-Backbone interact. energy: 0.451 local terms energy: -259.934269 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -69.445 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -750.370014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.370014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.985526 (E_RNA) where: Base-Base interactions energy: -517.885 where: short stacking energy: -209.343 Base-Backbone interact. energy: 2.353 local terms energy: -235.454026 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1115.124619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.124619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.133472 (E_RNA) where: Base-Base interactions energy: -774.226 where: short stacking energy: -339.743 Base-Backbone interact. energy: -2.102 local terms energy: -339.805336 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -70.199 flat angles C4'-P-C4' energy: -70.634 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -95.965 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1082.562915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.562915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.953315 (E_RNA) where: Base-Base interactions energy: -764.892 where: short stacking energy: -305.494 Base-Backbone interact. energy: -0.815 local terms energy: -317.246353 where: bonds (distance) C4'-P energy: -56.741 bonds (distance) P-C4' energy: -62.667 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -88.785 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1067.645132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.645132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.216506 (E_RNA) where: Base-Base interactions energy: -746.051 where: short stacking energy: -311.649 Base-Backbone interact. energy: -1.660 local terms energy: -320.505548 where: bonds (distance) C4'-P energy: -63.571 bonds (distance) P-C4' energy: -68.996 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -85.139 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1040.648318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.648318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.979924 (E_RNA) where: Base-Base interactions energy: -739.811 where: short stacking energy: -317.745 Base-Backbone interact. energy: 2.402 local terms energy: -303.570920 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -48.173 tors. eta vs tors. theta energy: -92.707 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: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -972.065383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.065383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.967968 (E_RNA) where: Base-Base interactions energy: -673.142 where: short stacking energy: -290.677 Base-Backbone interact. energy: 1.340 local terms energy: -304.166662 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -91.483 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -941.329690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.329690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.364196 (E_RNA) where: Base-Base interactions energy: -655.001 where: short stacking energy: -275.828 Base-Backbone interact. energy: -1.566 local terms energy: -285.797269 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -69.192 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -75.258 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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -912.067626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.067626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.957896 (E_RNA) where: Base-Base interactions energy: -659.726 where: short stacking energy: -263.784 Base-Backbone interact. energy: -1.043 local terms energy: -257.189437 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -69.381 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -865.657881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.657881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.312016 (E_RNA) where: Base-Base interactions energy: -602.431 where: short stacking energy: -252.708 Base-Backbone interact. energy: 0.504 local terms energy: -265.385315 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -72.359 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -809.541911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.541911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.823522 (E_RNA) where: Base-Base interactions energy: -574.477 where: short stacking energy: -243.628 Base-Backbone interact. energy: 7.569 local terms energy: -242.914794 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -774.689645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.689645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.597508 (E_RNA) where: Base-Base interactions energy: -528.667 where: short stacking energy: -214.730 Base-Backbone interact. energy: 2.512 local terms energy: -249.442924 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1104.276778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.276778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.713957 (E_RNA) where: Base-Base interactions energy: -783.697 where: short stacking energy: -322.283 Base-Backbone interact. energy: -1.305 local terms energy: -319.711960 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -60.976 flat angles C4'-P-C4' energy: -67.944 flat angles P-C4'-P energy: -50.810 tors. eta vs tors. theta energy: -92.065 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1083.115192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.115192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.188764 (E_RNA) where: Base-Base interactions energy: -755.890 where: short stacking energy: -330.665 Base-Backbone interact. energy: -1.642 local terms energy: -327.656244 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -67.801 flat angles P-C4'-P energy: -46.611 tors. eta vs tors. theta energy: -96.863 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: 382 Temperature: 1.000000 Total energy: -1058.599200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.599200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.907298 (E_RNA) where: Base-Base interactions energy: -741.199 where: short stacking energy: -322.400 Base-Backbone interact. energy: -1.158 local terms energy: -316.550621 where: bonds (distance) C4'-P energy: -59.695 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -73.034 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -80.218 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: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1024.064058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.064058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.603184 (E_RNA) where: Base-Base interactions energy: -699.323 where: short stacking energy: -303.483 Base-Backbone interact. energy: -1.983 local terms energy: -323.296771 where: bonds (distance) C4'-P energy: -60.060 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -55.725 tors. eta vs tors. theta energy: -89.909 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: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1010.342754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.342754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.109623 (E_RNA) where: Base-Base interactions energy: -715.289 where: short stacking energy: -305.289 Base-Backbone interact. energy: -2.976 local terms energy: -296.844020 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -65.584 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -86.615 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -916.661391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.661391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.413087 (E_RNA) where: Base-Base interactions energy: -639.540 where: short stacking energy: -271.060 Base-Backbone interact. energy: -0.036 local terms energy: -277.836251 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -63.494 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -74.967 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -901.446403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.446403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.354002 (E_RNA) where: Base-Base interactions energy: -626.272 where: short stacking energy: -266.469 Base-Backbone interact. energy: -1.839 local terms energy: -274.243169 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -866.655490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.655490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.668694 (E_RNA) where: Base-Base interactions energy: -602.515 where: short stacking energy: -283.550 Base-Backbone interact. energy: -0.645 local terms energy: -264.509341 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -77.894 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -809.720997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.720997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.459354 (E_RNA) where: Base-Base interactions energy: -569.885 where: short stacking energy: -235.159 Base-Backbone interact. energy: -0.690 local terms energy: -241.884937 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -784.764834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.764834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.443845 (E_RNA) where: Base-Base interactions energy: -548.608 where: short stacking energy: -233.876 Base-Backbone interact. energy: -0.064 local terms energy: -236.772169 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -62.603 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1111.887427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.887427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.911834 (E_RNA) where: Base-Base interactions energy: -789.180 where: short stacking energy: -327.388 Base-Backbone interact. energy: -1.502 local terms energy: -322.229802 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -59.707 flat angles C4'-P-C4' energy: -66.109 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -89.331 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: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1083.839756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.839756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.313034 (E_RNA) where: Base-Base interactions energy: -758.273 where: short stacking energy: -317.775 Base-Backbone interact. energy: -0.276 local terms energy: -326.763560 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -61.682 flat angles C4'-P-C4' energy: -63.297 flat angles P-C4'-P energy: -53.404 tors. eta vs tors. theta energy: -90.524 Dist. restrs. and SS energy: 1.473 (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: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1071.462029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.462029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.062961 (E_RNA) where: Base-Base interactions energy: -761.991 where: short stacking energy: -329.815 Base-Backbone interact. energy: -1.470 local terms energy: -308.601450 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -65.029 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -92.234 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: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1029.376561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.376561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.839742 (E_RNA) where: Base-Base interactions energy: -718.206 where: short stacking energy: -301.896 Base-Backbone interact. energy: -0.831 local terms energy: -310.802085 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -89.832 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: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -981.894881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.894881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.822198 (E_RNA) where: Base-Base interactions energy: -678.150 where: short stacking energy: -284.051 Base-Backbone interact. energy: 0.060 local terms energy: -310.732761 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -67.079 flat angles C4'-P-C4' energy: -68.307 flat angles P-C4'-P energy: -44.631 tors. eta vs tors. theta energy: -79.343 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -916.578709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.578709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.042537 (E_RNA) where: Base-Base interactions energy: -646.557 where: short stacking energy: -255.177 Base-Backbone interact. energy: 2.137 local terms energy: -272.622986 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -49.883 tors. eta vs tors. theta energy: -64.689 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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -885.942704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.942704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.330873 (E_RNA) where: Base-Base interactions energy: -632.433 where: short stacking energy: -278.381 Base-Backbone interact. energy: 1.030 local terms energy: -254.927928 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -69.747 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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -836.812828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.812828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.802236 (E_RNA) where: Base-Base interactions energy: -574.757 where: short stacking energy: -249.072 Base-Backbone interact. energy: 0.460 local terms energy: -265.505729 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -70.076 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -63.389 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -821.931774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.931774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.387320 (E_RNA) where: Base-Base interactions energy: -551.556 where: short stacking energy: -228.557 Base-Backbone interact. energy: 3.039 local terms energy: -273.870260 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -68.576 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -61.105 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: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -799.972805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.972805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.530151 (E_RNA) where: Base-Base interactions energy: -571.411 where: short stacking energy: -239.443 Base-Backbone interact. energy: -2.396 local terms energy: -228.723273 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -56.719 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1128.731396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.731396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.442523 (E_RNA) where: Base-Base interactions energy: -797.185 where: short stacking energy: -336.627 Base-Backbone interact. energy: -0.686 local terms energy: -331.571762 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -60.072 flat angles C4'-P-C4' energy: -78.574 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -97.663 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1072.772365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.772365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.002831 (E_RNA) where: Base-Base interactions energy: -753.286 where: short stacking energy: -316.625 Base-Backbone interact. energy: 0.588 local terms energy: -322.304335 where: bonds (distance) C4'-P energy: -60.735 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -88.608 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: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1057.245626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.245626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.739286 (E_RNA) where: Base-Base interactions energy: -742.123 where: short stacking energy: -316.187 Base-Backbone interact. energy: -0.365 local terms energy: -315.251316 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -62.382 flat angles C4'-P-C4' energy: -63.424 flat angles P-C4'-P energy: -45.993 tors. eta vs tors. theta energy: -86.890 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: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1047.822291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.822291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.597336 (E_RNA) where: Base-Base interactions energy: -709.169 where: short stacking energy: -319.577 Base-Backbone interact. energy: -0.825 local terms energy: -338.602513 where: bonds (distance) C4'-P energy: -60.675 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -68.805 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -94.241 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1011.156810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.156810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.340815 (E_RNA) where: Base-Base interactions energy: -715.758 where: short stacking energy: -300.929 Base-Backbone interact. energy: -0.504 local terms energy: -300.078788 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -90.452 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -913.453848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.453848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.359158 (E_RNA) where: Base-Base interactions energy: -622.942 where: short stacking energy: -261.370 Base-Backbone interact. energy: -0.493 local terms energy: -291.923329 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -73.576 Dist. restrs. and SS energy: 1.905 (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: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -917.685138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.685138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.443986 (E_RNA) where: Base-Base interactions energy: -630.041 where: short stacking energy: -274.433 Base-Backbone interact. energy: 1.175 local terms energy: -289.578806 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -85.342 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -828.885551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.885551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.893889 (E_RNA) where: Base-Base interactions energy: -574.986 where: short stacking energy: -239.876 Base-Backbone interact. energy: -0.685 local terms energy: -254.223104 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -63.803 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -66.025 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -830.648912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.648912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.193244 (E_RNA) where: Base-Base interactions energy: -586.438 where: short stacking energy: -253.119 Base-Backbone interact. energy: -1.368 local terms energy: -243.387846 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -809.999545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.999545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.778486 (E_RNA) where: Base-Base interactions energy: -568.338 where: short stacking energy: -252.505 Base-Backbone interact. energy: 1.775 local terms energy: -244.214674 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -60.462 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: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1113.858126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.858126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.364495 (E_RNA) where: Base-Base interactions energy: -774.479 where: short stacking energy: -325.968 Base-Backbone interact. energy: -1.933 local terms energy: -337.952624 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -68.291 flat angles C4'-P-C4' energy: -69.529 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -95.264 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: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1091.947472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.947472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.728442 (E_RNA) where: Base-Base interactions energy: -762.146 where: short stacking energy: -326.632 Base-Backbone interact. energy: 0.296 local terms energy: -330.878643 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -68.481 flat angles C4'-P-C4' energy: -69.578 flat angles P-C4'-P energy: -46.797 tors. eta vs tors. theta energy: -85.381 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: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1064.153442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.153442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.146658 (E_RNA) where: Base-Base interactions energy: -748.169 where: short stacking energy: -309.486 Base-Backbone interact. energy: -1.183 local terms energy: -315.794194 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -44.926 tors. eta vs tors. theta energy: -91.878 Dist. restrs. and SS energy: 0.993 (S_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: 385 Temperature: 1.050000 Total energy: -1031.116267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.116267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.308378 (E_RNA) where: Base-Base interactions energy: -715.548 where: short stacking energy: -304.882 Base-Backbone interact. energy: 2.178 local terms energy: -317.937897 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -65.197 flat angles C4'-P-C4' energy: -68.560 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -89.283 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1028.608008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.608008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.140983 (E_RNA) where: Base-Base interactions energy: -725.948 where: short stacking energy: -314.279 Base-Backbone interact. energy: -0.621 local terms energy: -302.571433 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -89.841 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -944.767957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.767957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.130070 (E_RNA) where: Base-Base interactions energy: -679.616 where: short stacking energy: -283.652 Base-Backbone interact. energy: 0.358 local terms energy: -265.872137 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -63.636 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -907.470023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.470023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.286609 (E_RNA) where: Base-Base interactions energy: -642.656 where: short stacking energy: -287.233 Base-Backbone interact. energy: -1.788 local terms energy: -263.842603 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -74.185 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -886.234412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.234412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.386977 (E_RNA) where: Base-Base interactions energy: -613.327 where: short stacking energy: -264.821 Base-Backbone interact. energy: -0.253 local terms energy: -273.806107 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -66.938 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -69.666 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -805.993747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.993747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.636255 (E_RNA) where: Base-Base interactions energy: -548.187 where: short stacking energy: -211.982 Base-Backbone interact. energy: -0.392 local terms energy: -258.058147 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -64.599 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -804.033337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.033337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.782588 (E_RNA) where: Base-Base interactions energy: -560.826 where: short stacking energy: -235.735 Base-Backbone interact. energy: -1.005 local terms energy: -243.952502 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -57.461 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: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1111.322715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.322715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.872082 (E_RNA) where: Base-Base interactions energy: -777.671 where: short stacking energy: -332.763 Base-Backbone interact. energy: -1.504 local terms energy: -332.697164 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -66.082 flat angles C4'-P-C4' energy: -68.693 flat angles P-C4'-P energy: -54.824 tors. eta vs tors. theta energy: -91.575 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1091.769504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.769504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.158000 (E_RNA) where: Base-Base interactions energy: -778.134 where: short stacking energy: -337.643 Base-Backbone interact. energy: -2.001 local terms energy: -312.023389 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -71.557 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -90.041 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: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1104.626755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.626755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.773183 (E_RNA) where: Base-Base interactions energy: -780.078 where: short stacking energy: -327.115 Base-Backbone interact. energy: -2.002 local terms energy: -322.693069 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -59.876 flat angles C4'-P-C4' energy: -68.466 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -99.151 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1004.426739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.426739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.736069 (E_RNA) where: Base-Base interactions energy: -703.429 where: short stacking energy: -306.834 Base-Backbone interact. energy: -0.518 local terms energy: -301.789509 where: bonds (distance) C4'-P energy: -61.225 bonds (distance) P-C4' energy: -59.188 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -81.925 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -980.401631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.401631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.221786 (E_RNA) where: Base-Base interactions energy: -693.423 where: short stacking energy: -293.827 Base-Backbone interact. energy: -1.641 local terms energy: -286.158029 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -47.979 tors. eta vs tors. theta energy: -80.570 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -971.493179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.493179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.671174 (E_RNA) where: Base-Base interactions energy: -675.327 where: short stacking energy: -299.969 Base-Backbone interact. energy: 0.824 local terms energy: -298.167610 where: bonds (distance) C4'-P energy: -62.840 bonds (distance) P-C4' energy: -57.386 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -896.235851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.235851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.735960 (E_RNA) where: Base-Base interactions energy: -599.327 where: short stacking energy: -249.741 Base-Backbone interact. energy: 1.329 local terms energy: -299.737874 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -72.696 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -76.309 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -855.717517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.717517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.617766 (E_RNA) where: Base-Base interactions energy: -598.065 where: short stacking energy: -267.569 Base-Backbone interact. energy: 5.109 local terms energy: -263.662151 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -70.511 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: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -824.966457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.966457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.761958 (E_RNA) where: Base-Base interactions energy: -579.035 where: short stacking energy: -248.231 Base-Backbone interact. energy: 0.036 local terms energy: -247.762985 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -63.448 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -791.850161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.850161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.416955 (E_RNA) where: Base-Base interactions energy: -544.995 where: short stacking energy: -217.876 Base-Backbone interact. energy: -0.993 local terms energy: -247.428118 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -56.745 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: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1110.198275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.198275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.296869 (E_RNA) where: Base-Base interactions energy: -768.673 where: short stacking energy: -329.368 Base-Backbone interact. energy: 0.316 local terms energy: -342.940105 where: bonds (distance) C4'-P energy: -65.740 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -71.446 flat angles P-C4'-P energy: -50.645 tors. eta vs tors. theta energy: -94.588 Dist. restrs. and SS energy: 1.099 (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: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1093.382297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.382297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.814910 (E_RNA) where: Base-Base interactions energy: -768.838 where: short stacking energy: -346.729 Base-Backbone interact. energy: -0.906 local terms energy: -324.070281 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -73.746 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -92.470 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1074.177853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.177853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.007408 (E_RNA) where: Base-Base interactions energy: -740.218 where: short stacking energy: -307.877 Base-Backbone interact. energy: -2.400 local terms energy: -332.389225 where: bonds (distance) C4'-P energy: -58.422 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -71.037 flat angles P-C4'-P energy: -49.617 tors. eta vs tors. theta energy: -89.539 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1007.867472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.867472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.192505 (E_RNA) where: Base-Base interactions energy: -717.717 where: short stacking energy: -306.880 Base-Backbone interact. energy: 1.635 local terms energy: -292.110673 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -64.601 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -80.307 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: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1007.167669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.167669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.558253 (E_RNA) where: Base-Base interactions energy: -715.369 where: short stacking energy: -287.231 Base-Backbone interact. energy: -2.217 local terms energy: -291.972632 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -83.941 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: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -974.939876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.939876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.608840 (E_RNA) where: Base-Base interactions energy: -671.781 where: short stacking energy: -284.950 Base-Backbone interact. energy: -1.253 local terms energy: -302.574886 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -82.749 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -897.260310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.260310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.151881 (E_RNA) where: Base-Base interactions energy: -629.802 where: short stacking energy: -266.082 Base-Backbone interact. energy: -0.574 local terms energy: -268.775387 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -56.477 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -74.263 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: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -871.007529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.007529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.733539 (E_RNA) where: Base-Base interactions energy: -592.089 where: short stacking energy: -263.708 Base-Backbone interact. energy: 0.703 local terms energy: -280.347126 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -68.998 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -70.467 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -807.139607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.139607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.966901 (E_RNA) where: Base-Base interactions energy: -584.445 where: short stacking energy: -255.556 Base-Backbone interact. energy: -1.174 local terms energy: -222.347681 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -63.600 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: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -800.449439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.449439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.567457 (E_RNA) where: Base-Base interactions energy: -555.683 where: short stacking energy: -227.578 Base-Backbone interact. energy: 1.136 local terms energy: -247.020748 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1108.213176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.213176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.639397 (E_RNA) where: Base-Base interactions energy: -767.010 where: short stacking energy: -332.843 Base-Backbone interact. energy: -2.140 local terms energy: -339.489541 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -64.874 flat angles C4'-P-C4' energy: -75.250 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -91.936 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1082.894737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.894737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.379883 (E_RNA) where: Base-Base interactions energy: -755.750 where: short stacking energy: -340.593 Base-Backbone interact. energy: -0.297 local terms energy: -327.333037 where: bonds (distance) C4'-P energy: -59.996 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -100.881 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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1093.922556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.922556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.453268 (E_RNA) where: Base-Base interactions energy: -758.908 where: short stacking energy: -331.677 Base-Backbone interact. energy: -2.852 local terms energy: -332.693377 where: bonds (distance) C4'-P energy: -58.997 bonds (distance) P-C4' energy: -60.473 flat angles C4'-P-C4' energy: -74.704 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -96.177 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1018.984265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.984265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.422925 (E_RNA) where: Base-Base interactions energy: -713.097 where: short stacking energy: -301.583 Base-Backbone interact. energy: -1.000 local terms energy: -305.325399 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -64.185 flat angles C4'-P-C4' energy: -68.701 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -82.490 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: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -951.650020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.650020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.708439 (E_RNA) where: Base-Base interactions energy: -657.732 where: short stacking energy: -293.839 Base-Backbone interact. energy: 0.121 local terms energy: -295.097809 where: bonds (distance) C4'-P energy: -64.273 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -74.757 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1004.136657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.136657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.707213 (E_RNA) where: Base-Base interactions energy: -707.583 where: short stacking energy: -294.461 Base-Backbone interact. energy: 0.350 local terms energy: -297.474257 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -87.979 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -917.939653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.939653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.870143 (E_RNA) where: Base-Base interactions energy: -639.928 where: short stacking energy: -269.768 Base-Backbone interact. energy: -1.594 local terms energy: -277.348059 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -74.708 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -849.286903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.286903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.031364 (E_RNA) where: Base-Base interactions energy: -576.847 where: short stacking energy: -250.063 Base-Backbone interact. energy: -1.114 local terms energy: -276.071019 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -66.710 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -63.538 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -823.426334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.426334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.412798 (E_RNA) where: Base-Base interactions energy: -576.321 where: short stacking energy: -237.691 Base-Backbone interact. energy: -1.864 local terms energy: -246.227415 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -800.358435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.358435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.867775 (E_RNA) where: Base-Base interactions energy: -552.768 where: short stacking energy: -237.347 Base-Backbone interact. energy: 0.717 local terms energy: -249.816832 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -60.039 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: 1.509 (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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1108.096799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.096799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.542707 (E_RNA) where: Base-Base interactions energy: -777.198 where: short stacking energy: -328.873 Base-Backbone interact. energy: -0.220 local terms energy: -331.124615 where: bonds (distance) C4'-P energy: -64.340 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -72.267 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -93.706 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: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1131.183169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.183169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.649907 (E_RNA) where: Base-Base interactions energy: -790.730 where: short stacking energy: -333.199 Base-Backbone interact. energy: 0.849 local terms energy: -341.769373 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -73.952 flat angles P-C4'-P energy: -46.742 tors. eta vs tors. theta energy: -98.027 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1036.871938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.871938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.139257 (E_RNA) where: Base-Base interactions energy: -720.403 where: short stacking energy: -296.562 Base-Backbone interact. energy: -3.095 local terms energy: -313.640970 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -67.142 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -82.120 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1022.141533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.141533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.728992 (E_RNA) where: Base-Base interactions energy: -703.286 where: short stacking energy: -310.316 Base-Backbone interact. energy: -0.729 local terms energy: -318.714592 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -59.872 flat angles C4'-P-C4' energy: -71.051 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -84.345 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: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -964.518894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.518894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.894297 (E_RNA) where: Base-Base interactions energy: -684.624 where: short stacking energy: -293.048 Base-Backbone interact. energy: -2.629 local terms energy: -277.641056 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -63.806 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -74.379 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: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -956.588093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.588093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.238135 (E_RNA) where: Base-Base interactions energy: -666.449 where: short stacking energy: -296.950 Base-Backbone interact. energy: -2.746 local terms energy: -289.043303 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -63.049 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -82.385 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -908.078986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.078986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.174814 (E_RNA) where: Base-Base interactions energy: -624.666 where: short stacking energy: -263.777 Base-Backbone interact. energy: -0.661 local terms energy: -286.847649 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -67.677 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -73.100 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -851.218730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.218730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.249320 (E_RNA) where: Base-Base interactions energy: -606.190 where: short stacking energy: -252.885 Base-Backbone interact. energy: -0.437 local terms energy: -245.621892 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -60.199 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: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -813.678593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.678593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.338246 (E_RNA) where: Base-Base interactions energy: -558.259 where: short stacking energy: -221.476 Base-Backbone interact. energy: -1.889 local terms energy: -255.190655 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -784.155259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.155259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.358351 (E_RNA) where: Base-Base interactions energy: -556.838 where: short stacking energy: -227.322 Base-Backbone interact. energy: 0.785 local terms energy: -228.305511 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -62.313 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1133.061526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.061526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.253011 (E_RNA) where: Base-Base interactions energy: -799.353 where: short stacking energy: -319.984 Base-Backbone interact. energy: -1.217 local terms energy: -332.682754 where: bonds (distance) C4'-P energy: -54.904 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -71.894 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -96.695 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: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1106.748329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.748329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.359673 (E_RNA) where: Base-Base interactions energy: -766.920 where: short stacking energy: -332.339 Base-Backbone interact. energy: -0.485 local terms energy: -339.953941 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -62.823 flat angles C4'-P-C4' energy: -68.939 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -90.656 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: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1055.695137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.695137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.916379 (E_RNA) where: Base-Base interactions energy: -743.016 where: short stacking energy: -307.190 Base-Backbone interact. energy: -3.475 local terms energy: -309.425613 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -89.284 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: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1032.193171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.193171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.512211 (E_RNA) where: Base-Base interactions energy: -703.151 where: short stacking energy: -291.120 Base-Backbone interact. energy: -1.238 local terms energy: -328.122774 where: bonds (distance) C4'-P energy: -61.086 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -70.755 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -85.031 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -985.522768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.522768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.304883 (E_RNA) where: Base-Base interactions energy: -683.603 where: short stacking energy: -285.518 Base-Backbone interact. energy: 0.829 local terms energy: -303.530503 where: bonds (distance) C4'-P energy: -60.362 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -74.019 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -74.647 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -981.637331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.637331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.267327 (E_RNA) where: Base-Base interactions energy: -706.996 where: short stacking energy: -290.417 Base-Backbone interact. energy: -0.668 local terms energy: -274.603245 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -61.710 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -76.335 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: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -883.445670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.445670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.569913 (E_RNA) where: Base-Base interactions energy: -605.126 where: short stacking energy: -259.157 Base-Backbone interact. energy: 2.375 local terms energy: -282.819113 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -71.799 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -848.787517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.787517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.285375 (E_RNA) where: Base-Base interactions energy: -592.982 where: short stacking energy: -246.398 Base-Backbone interact. energy: 0.382 local terms energy: -256.685683 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -804.005212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.005212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.372798 (E_RNA) where: Base-Base interactions energy: -550.995 where: short stacking energy: -231.067 Base-Backbone interact. energy: -0.938 local terms energy: -253.439208 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -55.300 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -785.108070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.108070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.240776 (E_RNA) where: Base-Base interactions energy: -556.439 where: short stacking energy: -212.854 Base-Backbone interact. energy: 0.167 local terms energy: -229.968937 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -59.369 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1142.194536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.194536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.406574 (E_RNA) where: Base-Base interactions energy: -779.767 where: short stacking energy: -331.353 Base-Backbone interact. energy: 0.508 local terms energy: -363.148091 where: bonds (distance) C4'-P energy: -63.468 bonds (distance) P-C4' energy: -71.604 flat angles C4'-P-C4' energy: -74.594 flat angles P-C4'-P energy: -59.907 tors. eta vs tors. theta energy: -93.575 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1103.038853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.038853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.822399 (E_RNA) where: Base-Base interactions energy: -778.845 where: short stacking energy: -346.467 Base-Backbone interact. energy: -2.170 local terms energy: -322.806799 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -62.559 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -95.087 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: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1046.905539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.905539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.166485 (E_RNA) where: Base-Base interactions energy: -729.066 where: short stacking energy: -310.709 Base-Backbone interact. energy: -1.471 local terms energy: -316.629361 where: bonds (distance) C4'-P energy: -60.919 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -67.005 flat angles P-C4'-P energy: -48.407 tors. eta vs tors. theta energy: -85.862 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: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1027.701535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.701535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.002590 (E_RNA) where: Base-Base interactions energy: -714.211 where: short stacking energy: -289.013 Base-Backbone interact. energy: -1.230 local terms energy: -314.562460 where: bonds (distance) C4'-P energy: -55.768 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -86.292 Dist. restrs. and SS energy: 2.301 (S_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: 391 Temperature: 1.100000 Total energy: -1008.929951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.929951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.988009 (E_RNA) where: Base-Base interactions energy: -688.647 where: short stacking energy: -291.419 Base-Backbone interact. energy: -1.527 local terms energy: -319.814887 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -69.969 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -87.241 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -961.306722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.306722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.746673 (E_RNA) where: Base-Base interactions energy: -685.449 where: short stacking energy: -283.433 Base-Backbone interact. energy: -0.842 local terms energy: -275.455344 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -79.538 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -867.189377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.189377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.201470 (E_RNA) where: Base-Base interactions energy: -595.102 where: short stacking energy: -256.807 Base-Backbone interact. energy: -1.990 local terms energy: -273.109064 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -65.247 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: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -870.292177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.292177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.931388 (E_RNA) where: Base-Base interactions energy: -592.311 where: short stacking energy: -255.047 Base-Backbone interact. energy: -0.254 local terms energy: -278.366282 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -65.954 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: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -820.720697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.720697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.318098 (E_RNA) where: Base-Base interactions energy: -557.024 where: short stacking energy: -226.060 Base-Backbone interact. energy: -0.440 local terms energy: -263.854870 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -59.478 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: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -807.034109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.034109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.166663 (E_RNA) where: Base-Base interactions energy: -575.532 where: short stacking energy: -247.398 Base-Backbone interact. energy: 0.718 local terms energy: -233.352700 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -64.085 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1127.004654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.004654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.133069 (E_RNA) where: Base-Base interactions energy: -796.748 where: short stacking energy: -335.473 Base-Backbone interact. energy: -2.341 local terms energy: -328.044070 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -65.150 flat angles P-C4'-P energy: -49.314 tors. eta vs tors. theta energy: -98.099 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: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1111.292149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.292149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.019796 (E_RNA) where: Base-Base interactions energy: -777.683 where: short stacking energy: -325.723 Base-Backbone interact. energy: 2.745 local terms energy: -337.081994 where: bonds (distance) C4'-P energy: -67.108 bonds (distance) P-C4' energy: -66.271 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -94.316 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: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1060.929021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.929021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.058837 (E_RNA) where: Base-Base interactions energy: -731.876 where: short stacking energy: -311.811 Base-Backbone interact. energy: 0.512 local terms energy: -329.695448 where: bonds (distance) C4'-P energy: -62.316 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -68.091 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -86.827 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1018.847525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.847525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.497239 (E_RNA) where: Base-Base interactions energy: -721.329 where: short stacking energy: -282.492 Base-Backbone interact. energy: -0.704 local terms energy: -298.464360 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -63.387 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -81.930 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -987.203502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.203502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.769448 (E_RNA) where: Base-Base interactions energy: -677.654 where: short stacking energy: -303.939 Base-Backbone interact. energy: 0.017 local terms energy: -310.132620 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -68.572 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -84.296 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -987.039593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.039593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.418488 (E_RNA) where: Base-Base interactions energy: -691.332 where: short stacking energy: -297.097 Base-Backbone interact. energy: -1.554 local terms energy: -294.532150 where: bonds (distance) C4'-P energy: -59.087 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -78.254 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -889.666135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.666135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.373542 (E_RNA) where: Base-Base interactions energy: -630.290 where: short stacking energy: -271.113 Base-Backbone interact. energy: -0.835 local terms energy: -261.247753 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -67.775 Dist. restrs. and SS energy: 2.707 (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: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -832.309771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.309771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.631604 (E_RNA) where: Base-Base interactions energy: -587.031 where: short stacking energy: -234.267 Base-Backbone interact. energy: -1.525 local terms energy: -244.075023 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -829.550940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.550940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.640163 (E_RNA) where: Base-Base interactions energy: -566.461 where: short stacking energy: -251.751 Base-Backbone interact. energy: 0.852 local terms energy: -265.031048 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -70.148 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -833.142694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.142694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.621594 (E_RNA) where: Base-Base interactions energy: -598.405 where: short stacking energy: -243.169 Base-Backbone interact. energy: 0.071 local terms energy: -235.287365 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1135.904719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.904719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.841891 (E_RNA) where: Base-Base interactions energy: -799.473 where: short stacking energy: -337.042 Base-Backbone interact. energy: -2.214 local terms energy: -335.154880 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -68.510 flat angles P-C4'-P energy: -54.000 tors. eta vs tors. theta energy: -96.440 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1088.594371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.594371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.109348 (E_RNA) where: Base-Base interactions energy: -765.370 where: short stacking energy: -333.160 Base-Backbone interact. energy: -2.665 local terms energy: -321.074060 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -67.249 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -89.982 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1056.765182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.765182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.273712 (E_RNA) where: Base-Base interactions energy: -752.409 where: short stacking energy: -315.911 Base-Backbone interact. energy: 0.043 local terms energy: -305.907554 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -49.573 tors. eta vs tors. theta energy: -90.376 Dist. restrs. and SS energy: 1.509 (S_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: 393 Temperature: 1.050000 Total energy: -1043.979604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.979604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.137578 (E_RNA) where: Base-Base interactions energy: -710.949 where: short stacking energy: -309.374 Base-Backbone interact. energy: -0.845 local terms energy: -333.343341 where: bonds (distance) C4'-P energy: -60.283 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -69.075 flat angles P-C4'-P energy: -49.894 tors. eta vs tors. theta energy: -93.020 Dist. restrs. and SS energy: 1.158 (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: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -986.524846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.524846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.247841 (E_RNA) where: Base-Base interactions energy: -672.008 where: short stacking energy: -286.797 Base-Backbone interact. energy: -0.613 local terms energy: -315.626814 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -60.299 flat angles C4'-P-C4' energy: -69.470 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -83.146 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: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -963.699964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.699964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.694895 (E_RNA) where: Base-Base interactions energy: -687.680 where: short stacking energy: -274.571 Base-Backbone interact. energy: -3.016 local terms energy: -273.999455 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -70.286 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: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -902.119535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.119535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.843553 (E_RNA) where: Base-Base interactions energy: -619.515 where: short stacking energy: -293.554 Base-Backbone interact. energy: -1.429 local terms energy: -281.899339 where: bonds (distance) C4'-P energy: -61.146 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -67.508 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: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -845.451930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.451930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.329981 (E_RNA) where: Base-Base interactions energy: -569.872 where: short stacking energy: -243.093 Base-Backbone interact. energy: -1.607 local terms energy: -274.850797 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -72.014 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: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -809.715365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.715365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.924879 (E_RNA) where: Base-Base interactions energy: -572.646 where: short stacking energy: -213.063 Base-Backbone interact. energy: 1.112 local terms energy: -239.390630 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -43.731 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -811.706017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.706017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.747708 (E_RNA) where: Base-Base interactions energy: -568.677 where: short stacking energy: -206.133 Base-Backbone interact. energy: -0.275 local terms energy: -243.795570 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -64.910 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1102.316333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.316333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.774310 (E_RNA) where: Base-Base interactions energy: -766.223 where: short stacking energy: -336.675 Base-Backbone interact. energy: 0.434 local terms energy: -336.984551 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -65.969 flat angles P-C4'-P energy: -50.272 tors. eta vs tors. theta energy: -91.294 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: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1121.663211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.663211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.921855 (E_RNA) where: Base-Base interactions energy: -784.134 where: short stacking energy: -342.283 Base-Backbone interact. energy: -2.913 local terms energy: -334.875417 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -68.638 flat angles C4'-P-C4' energy: -69.508 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -93.825 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1066.364071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.364071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.677711 (E_RNA) where: Base-Base interactions energy: -729.461 where: short stacking energy: -320.738 Base-Backbone interact. energy: 2.528 local terms energy: -339.744871 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -69.130 flat angles P-C4'-P energy: -49.127 tors. eta vs tors. theta energy: -94.624 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1042.983563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.983563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.719611 (E_RNA) where: Base-Base interactions energy: -733.886 where: short stacking energy: -323.412 Base-Backbone interact. energy: 0.279 local terms energy: -310.112134 where: bonds (distance) C4'-P energy: -56.872 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -89.759 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1007.989633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.989633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.485299 (E_RNA) where: Base-Base interactions energy: -718.688 where: short stacking energy: -294.453 Base-Backbone interact. energy: 0.724 local terms energy: -290.521342 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -80.582 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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -944.381615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.381615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.175495 (E_RNA) where: Base-Base interactions energy: -666.201 where: short stacking energy: -300.789 Base-Backbone interact. energy: -2.150 local terms energy: -276.824881 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -81.442 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: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -925.885060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.885060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.137195 (E_RNA) where: Base-Base interactions energy: -648.981 where: short stacking energy: -284.588 Base-Backbone interact. energy: 0.282 local terms energy: -278.438004 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -77.928 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: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -858.216218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.216218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.558649 (E_RNA) where: Base-Base interactions energy: -587.358 where: short stacking energy: -240.913 Base-Backbone interact. energy: -1.526 local terms energy: -270.674837 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -60.388 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -63.524 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -810.539883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.539883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.353884 (E_RNA) where: Base-Base interactions energy: -556.370 where: short stacking energy: -222.771 Base-Backbone interact. energy: -2.448 local terms energy: -252.535548 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -64.800 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -63.646 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -779.837654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.837654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.491540 (E_RNA) where: Base-Base interactions energy: -545.470 where: short stacking energy: -209.059 Base-Backbone interact. energy: 1.508 local terms energy: -236.528802 where: bonds (distance) C4'-P energy: -60.125 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1116.558567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.558567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.723559 (E_RNA) where: Base-Base interactions energy: -780.515 where: short stacking energy: -337.234 Base-Backbone interact. energy: 1.660 local terms energy: -338.867684 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -67.684 flat angles C4'-P-C4' energy: -73.777 flat angles P-C4'-P energy: -49.185 tors. eta vs tors. theta energy: -98.468 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1108.005392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.005392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.225839 (E_RNA) where: Base-Base interactions energy: -775.982 where: short stacking energy: -328.634 Base-Backbone interact. energy: -1.383 local terms energy: -331.860859 where: bonds (distance) C4'-P energy: -59.410 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -69.139 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -94.723 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: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1042.532028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.532028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.391796 (E_RNA) where: Base-Base interactions energy: -727.349 where: short stacking energy: -314.968 Base-Backbone interact. energy: -1.113 local terms energy: -314.929303 where: bonds (distance) C4'-P energy: -58.534 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -89.474 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: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1025.151664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.151664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.368223 (E_RNA) where: Base-Base interactions energy: -710.346 where: short stacking energy: -292.009 Base-Backbone interact. energy: -2.030 local terms energy: -312.992281 where: bonds (distance) C4'-P energy: -54.279 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -88.438 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1014.672125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.672125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.141923 (E_RNA) where: Base-Base interactions energy: -707.478 where: short stacking energy: -314.128 Base-Backbone interact. energy: -1.637 local terms energy: -306.026953 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -68.407 flat angles C4'-P-C4' energy: -68.267 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -89.569 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: 395 Temperature: 1.150000 Total energy: -955.772243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.772243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.803470 (E_RNA) where: Base-Base interactions energy: -671.162 where: short stacking energy: -287.987 Base-Backbone interact. energy: 1.777 local terms energy: -287.418396 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -83.240 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -916.330626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.330626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.558434 (E_RNA) where: Base-Base interactions energy: -657.454 where: short stacking energy: -287.292 Base-Backbone interact. energy: -1.832 local terms energy: -258.273276 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -81.157 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -841.134683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.134683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.797254 (E_RNA) where: Base-Base interactions energy: -582.296 where: short stacking energy: -262.762 Base-Backbone interact. energy: -4.314 local terms energy: -255.186707 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -65.579 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -808.704912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.704912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.568610 (E_RNA) where: Base-Base interactions energy: -560.953 where: short stacking energy: -236.995 Base-Backbone interact. energy: -1.216 local terms energy: -247.399413 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -58.354 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -815.958792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.958792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.259746 (E_RNA) where: Base-Base interactions energy: -564.822 where: short stacking energy: -221.627 Base-Backbone interact. energy: 0.152 local terms energy: -254.589387 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: 3.301 (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: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1126.925010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.925010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.306649 (E_RNA) where: Base-Base interactions energy: -783.506 where: short stacking energy: -345.087 Base-Backbone interact. energy: 0.880 local terms energy: -345.680534 where: bonds (distance) C4'-P energy: -55.544 bonds (distance) P-C4' energy: -66.401 flat angles C4'-P-C4' energy: -74.125 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -99.288 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1094.482322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.482322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.101915 (E_RNA) where: Base-Base interactions energy: -762.992 where: short stacking energy: -345.379 Base-Backbone interact. energy: 1.793 local terms energy: -333.903125 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -72.683 flat angles P-C4'-P energy: -54.664 tors. eta vs tors. theta energy: -94.539 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: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1058.329336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.329336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.902151 (E_RNA) where: Base-Base interactions energy: -748.818 where: short stacking energy: -321.590 Base-Backbone interact. energy: -1.778 local terms energy: -308.306849 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -60.710 flat angles C4'-P-C4' energy: -63.515 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -92.203 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: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1030.198135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.198135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.446547 (E_RNA) where: Base-Base interactions energy: -711.329 where: short stacking energy: -300.421 Base-Backbone interact. energy: -1.043 local terms energy: -318.074903 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -63.065 flat angles C4'-P-C4' energy: -65.165 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -83.817 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1028.475065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.475065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.070267 (E_RNA) where: Base-Base interactions energy: -722.552 where: short stacking energy: -295.221 Base-Backbone interact. energy: -1.918 local terms energy: -304.600220 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -69.571 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -87.742 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -969.563289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.563289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.510498 (E_RNA) where: Base-Base interactions energy: -693.384 where: short stacking energy: -296.984 Base-Backbone interact. energy: -3.318 local terms energy: -273.808487 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -58.261 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -81.732 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: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -899.173169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.173169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.356514 (E_RNA) where: Base-Base interactions energy: -640.390 where: short stacking energy: -268.344 Base-Backbone interact. energy: -0.686 local terms energy: -259.280517 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -77.450 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -845.200473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.200473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.566876 (E_RNA) where: Base-Base interactions energy: -591.924 where: short stacking energy: -246.694 Base-Backbone interact. energy: 1.207 local terms energy: -254.849304 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -66.596 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -834.225837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.225837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.925886 (E_RNA) where: Base-Base interactions energy: -588.817 where: short stacking energy: -250.086 Base-Backbone interact. energy: -0.711 local terms energy: -245.397830 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -60.996 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: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -793.596671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.596671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.495950 (E_RNA) where: Base-Base interactions energy: -547.940 where: short stacking energy: -222.924 Base-Backbone interact. energy: -0.274 local terms energy: -246.281721 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -63.594 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -54.622 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1116.992342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.992342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.477067 (E_RNA) where: Base-Base interactions energy: -759.632 where: short stacking energy: -325.694 Base-Backbone interact. energy: -3.279 local terms energy: -354.565579 where: bonds (distance) C4'-P energy: -67.163 bonds (distance) P-C4' energy: -67.580 flat angles C4'-P-C4' energy: -75.568 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -91.426 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1091.432608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.432608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.729873 (E_RNA) where: Base-Base interactions energy: -777.383 where: short stacking energy: -325.524 Base-Backbone interact. energy: 0.196 local terms energy: -314.542735 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -61.449 flat angles C4'-P-C4' energy: -63.567 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -95.330 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1060.243342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.243342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.980641 (E_RNA) where: Base-Base interactions energy: -746.599 where: short stacking energy: -310.268 Base-Backbone interact. energy: -0.866 local terms energy: -313.515210 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -68.117 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -92.746 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: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -995.261074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.261074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.021316 (E_RNA) where: Base-Base interactions energy: -707.986 where: short stacking energy: -296.484 Base-Backbone interact. energy: -0.473 local terms energy: -288.562675 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -68.575 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -78.826 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -980.089873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.089873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.356154 (E_RNA) where: Base-Base interactions energy: -691.418 where: short stacking energy: -282.126 Base-Backbone interact. energy: -1.677 local terms energy: -287.261018 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -65.034 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -78.275 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: 397 Temperature: 1.150000 Total energy: -946.591638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.591638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.162397 (E_RNA) where: Base-Base interactions energy: -657.543 where: short stacking energy: -286.821 Base-Backbone interact. energy: 0.849 local terms energy: -291.468634 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -80.464 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -893.479924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.479924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.461926 (E_RNA) where: Base-Base interactions energy: -625.234 where: short stacking energy: -282.696 Base-Backbone interact. energy: -1.838 local terms energy: -268.389901 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -65.946 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -77.443 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: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -864.188409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.188409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.633692 (E_RNA) where: Base-Base interactions energy: -606.330 where: short stacking energy: -248.759 Base-Backbone interact. energy: -1.220 local terms energy: -258.083203 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -58.622 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -69.569 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -829.883316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.883316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.924959 (E_RNA) where: Base-Base interactions energy: -572.858 where: short stacking energy: -250.231 Base-Backbone interact. energy: 0.705 local terms energy: -258.772251 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -65.042 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -805.010390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.010390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.812096 (E_RNA) where: Base-Base interactions energy: -580.224 where: short stacking energy: -252.315 Base-Backbone interact. energy: 2.734 local terms energy: -229.322395 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1124.650451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.650451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.741878 (E_RNA) where: Base-Base interactions energy: -782.923 where: short stacking energy: -334.656 Base-Backbone interact. energy: -2.787 local terms energy: -339.032137 where: bonds (distance) C4'-P energy: -64.301 bonds (distance) P-C4' energy: -62.466 flat angles C4'-P-C4' energy: -70.374 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -92.636 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1104.573521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.573521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.423326 (E_RNA) where: Base-Base interactions energy: -775.573 where: short stacking energy: -331.224 Base-Backbone interact. energy: -0.383 local terms energy: -329.467271 where: bonds (distance) C4'-P energy: -61.401 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -68.136 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -92.295 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1062.764426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.764426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.226701 (E_RNA) where: Base-Base interactions energy: -739.640 where: short stacking energy: -307.417 Base-Backbone interact. energy: 0.137 local terms energy: -323.723802 where: bonds (distance) C4'-P energy: -60.606 bonds (distance) P-C4' energy: -67.609 flat angles C4'-P-C4' energy: -63.775 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -87.327 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1036.631871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.631871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.965148 (E_RNA) where: Base-Base interactions energy: -722.016 where: short stacking energy: -314.882 Base-Backbone interact. energy: -0.568 local terms energy: -314.381165 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -66.043 flat angles C4'-P-C4' energy: -64.842 flat angles P-C4'-P energy: -47.595 tors. eta vs tors. theta energy: -84.287 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: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -977.832350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.832350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.475590 (E_RNA) where: Base-Base interactions energy: -681.703 where: short stacking energy: -290.723 Base-Backbone interact. energy: -1.341 local terms energy: -295.431822 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -81.282 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: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -964.635727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.635727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.521999 (E_RNA) where: Base-Base interactions energy: -674.681 where: short stacking energy: -297.239 Base-Backbone interact. energy: -1.493 local terms energy: -289.347906 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -64.556 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -79.969 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: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -903.636785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.636785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.113015 (E_RNA) where: Base-Base interactions energy: -635.079 where: short stacking energy: -259.809 Base-Backbone interact. energy: 1.271 local terms energy: -271.304975 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -75.370 Dist. restrs. and SS energy: 1.476 (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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -838.006063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.006063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.081040 (E_RNA) where: Base-Base interactions energy: -560.631 where: short stacking energy: -234.658 Base-Backbone interact. energy: -0.466 local terms energy: -277.984385 where: bonds (distance) C4'-P energy: -57.270 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -72.069 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -827.585882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.585882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.636044 (E_RNA) where: Base-Base interactions energy: -577.634 where: short stacking energy: -240.047 Base-Backbone interact. energy: -2.605 local terms energy: -250.396733 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -66.753 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -70.094 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -794.766246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.766246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.624359 (E_RNA) where: Base-Base interactions energy: -536.059 where: short stacking energy: -234.916 Base-Backbone interact. energy: -1.363 local terms energy: -258.202331 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -60.069 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1124.987671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.987671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.601946 (E_RNA) where: Base-Base interactions energy: -791.633 where: short stacking energy: -339.559 Base-Backbone interact. energy: -1.826 local terms energy: -332.143533 where: bonds (distance) C4'-P energy: -58.624 bonds (distance) P-C4' energy: -63.054 flat angles C4'-P-C4' energy: -69.845 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -96.083 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1111.815088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.815088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.097500 (E_RNA) where: Base-Base interactions energy: -779.741 where: short stacking energy: -326.438 Base-Backbone interact. energy: -2.806 local terms energy: -329.551149 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -68.016 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -94.773 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: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1049.388270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.388270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.856014 (E_RNA) where: Base-Base interactions energy: -725.827 where: short stacking energy: -317.187 Base-Backbone interact. energy: -0.205 local terms energy: -323.823722 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -68.297 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -93.116 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1044.851749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.851749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.167527 (E_RNA) where: Base-Base interactions energy: -733.164 where: short stacking energy: -314.946 Base-Backbone interact. energy: -2.623 local terms energy: -309.379957 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -72.300 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -91.025 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -989.617826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.617826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.056486 (E_RNA) where: Base-Base interactions energy: -698.441 where: short stacking energy: -306.531 Base-Backbone interact. energy: -2.274 local terms energy: -291.341842 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -84.058 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: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -945.719409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.719409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.426785 (E_RNA) where: Base-Base interactions energy: -666.757 where: short stacking energy: -291.264 Base-Backbone interact. energy: -1.647 local terms energy: -278.023378 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -73.777 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -917.005813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.005813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.273219 (E_RNA) where: Base-Base interactions energy: -641.653 where: short stacking energy: -272.989 Base-Backbone interact. energy: -1.258 local terms energy: -275.361928 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -61.751 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -67.297 Dist. restrs. and SS energy: 1.267 (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: 399 Temperature: 1.250000 Total energy: -815.243086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.243086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.701629 (E_RNA) where: Base-Base interactions energy: -569.380 where: short stacking energy: -252.241 Base-Backbone interact. energy: -0.190 local terms energy: -247.131408 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -828.274645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.274645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.370217 (E_RNA) where: Base-Base interactions energy: -590.527 where: short stacking energy: -246.556 Base-Backbone interact. energy: 0.053 local terms energy: -237.896253 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -57.648 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -818.208414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.208414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.714137 (E_RNA) where: Base-Base interactions energy: -573.507 where: short stacking energy: -242.062 Base-Backbone interact. energy: -0.325 local terms energy: -245.881811 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -63.195 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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1144.537712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.537712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.761242 (E_RNA) where: Base-Base interactions energy: -797.443 where: short stacking energy: -343.723 Base-Backbone interact. energy: -2.161 local terms energy: -345.157146 where: bonds (distance) C4'-P energy: -67.458 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -70.061 flat angles P-C4'-P energy: -48.502 tors. eta vs tors. theta energy: -98.782 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: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1109.135804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.135804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.716135 (E_RNA) where: Base-Base interactions energy: -780.008 where: short stacking energy: -337.562 Base-Backbone interact. energy: -0.433 local terms energy: -329.275309 where: bonds (distance) C4'-P energy: -57.716 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -69.971 flat angles P-C4'-P energy: -53.266 tors. eta vs tors. theta energy: -91.791 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: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1070.918577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.918577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.239200 (E_RNA) where: Base-Base interactions energy: -739.888 where: short stacking energy: -330.021 Base-Backbone interact. energy: -0.937 local terms energy: -330.413647 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -66.206 flat angles C4'-P-C4' energy: -67.557 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -91.598 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: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1053.567180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.567180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.641543 (E_RNA) where: Base-Base interactions energy: -747.298 where: short stacking energy: -320.894 Base-Backbone interact. energy: 1.707 local terms energy: -308.049800 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -68.314 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -89.207 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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -969.123414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.123414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.396848 (E_RNA) where: Base-Base interactions energy: -678.648 where: short stacking energy: -304.603 Base-Backbone interact. energy: -0.458 local terms energy: -290.290492 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -78.816 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -950.186173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.186173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.694081 (E_RNA) where: Base-Base interactions energy: -663.369 where: short stacking energy: -265.990 Base-Backbone interact. energy: 0.234 local terms energy: -288.559107 where: bonds (distance) C4'-P energy: -57.643 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -79.065 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -919.557132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.557132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.957341 (E_RNA) where: Base-Base interactions energy: -626.904 where: short stacking energy: -262.463 Base-Backbone interact. energy: -1.155 local terms energy: -292.898348 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -65.841 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -81.009 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -844.243838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.243838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.103941 (E_RNA) where: Base-Base interactions energy: -586.244 where: short stacking energy: -234.666 Base-Backbone interact. energy: -1.058 local terms energy: -257.801838 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -836.557365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.557365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.186428 (E_RNA) where: Base-Base interactions energy: -590.580 where: short stacking energy: -237.315 Base-Backbone interact. energy: 1.461 local terms energy: -248.067369 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -54.439 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -806.599737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.599737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.126961 (E_RNA) where: Base-Base interactions energy: -554.841 where: short stacking energy: -230.125 Base-Backbone interact. energy: 1.571 local terms energy: -253.857149 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -57.985 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: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1132.574487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.574487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.465647 (E_RNA) where: Base-Base interactions energy: -785.228 where: short stacking energy: -343.658 Base-Backbone interact. energy: -2.885 local terms energy: -345.352360 where: bonds (distance) C4'-P energy: -58.381 bonds (distance) P-C4' energy: -57.659 flat angles C4'-P-C4' energy: -73.023 flat angles P-C4'-P energy: -57.184 tors. eta vs tors. theta energy: -99.106 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: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1096.985984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.985984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.431168 (E_RNA) where: Base-Base interactions energy: -767.142 where: short stacking energy: -321.866 Base-Backbone interact. energy: -0.250 local terms energy: -330.039296 where: bonds (distance) C4'-P energy: -61.123 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -68.914 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -85.446 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: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1051.272432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.272432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.089479 (E_RNA) where: Base-Base interactions energy: -746.073 where: short stacking energy: -317.830 Base-Backbone interact. energy: -0.403 local terms energy: -305.613711 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -60.716 flat angles C4'-P-C4' energy: -63.558 flat angles P-C4'-P energy: -47.231 tors. eta vs tors. theta energy: -90.253 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: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1042.379040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.379040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.731878 (E_RNA) where: Base-Base interactions energy: -726.661 where: short stacking energy: -316.672 Base-Backbone interact. energy: -0.120 local terms energy: -315.950135 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -67.352 flat angles P-C4'-P energy: -46.828 tors. eta vs tors. theta energy: -91.230 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -983.634855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.634855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.349440 (E_RNA) where: Base-Base interactions energy: -672.305 where: short stacking energy: -307.100 Base-Backbone interact. energy: -1.848 local terms energy: -310.196178 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -67.400 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -87.516 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: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -988.341753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.341753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.273432 (E_RNA) where: Base-Base interactions energy: -685.426 where: short stacking energy: -281.715 Base-Backbone interact. energy: -2.047 local terms energy: -301.800106 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -70.242 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -80.818 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -894.599146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.599146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.607007 (E_RNA) where: Base-Base interactions energy: -621.527 where: short stacking energy: -276.477 Base-Backbone interact. energy: 0.505 local terms energy: -274.585209 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -78.022 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: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -874.966827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.966827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.126561 (E_RNA) where: Base-Base interactions energy: -591.414 where: short stacking energy: -254.829 Base-Backbone interact. energy: -1.771 local terms energy: -282.941646 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -73.546 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -836.892901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.892901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.682781 (E_RNA) where: Base-Base interactions energy: -571.995 where: short stacking energy: -244.132 Base-Backbone interact. energy: -3.300 local terms energy: -262.387896 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -76.783 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -776.690626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.690626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.592963 (E_RNA) where: Base-Base interactions energy: -552.474 where: short stacking energy: -225.410 Base-Backbone interact. energy: -0.434 local terms energy: -225.684347 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 1.902 (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: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1122.343871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.343871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.181376 (E_RNA) where: Base-Base interactions energy: -787.416 where: short stacking energy: -333.688 Base-Backbone interact. energy: -0.244 local terms energy: -335.520531 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -64.541 flat angles C4'-P-C4' energy: -69.535 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -95.881 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: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1092.876005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.876005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.236966 (E_RNA) where: Base-Base interactions energy: -767.442 where: short stacking energy: -311.427 Base-Backbone interact. energy: -2.197 local terms energy: -323.598701 where: bonds (distance) C4'-P energy: -63.275 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -69.150 flat angles P-C4'-P energy: -48.178 tors. eta vs tors. theta energy: -86.758 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1059.375518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.375518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.112672 (E_RNA) where: Base-Base interactions energy: -749.903 where: short stacking energy: -324.024 Base-Backbone interact. energy: -0.754 local terms energy: -309.456224 where: bonds (distance) C4'-P energy: -56.655 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -86.129 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: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1040.618384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.618384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.103078 (E_RNA) where: Base-Base interactions energy: -720.296 where: short stacking energy: -305.278 Base-Backbone interact. energy: -1.711 local terms energy: -319.096004 where: bonds (distance) C4'-P energy: -60.940 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -69.167 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -86.831 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -993.599487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.599487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.276179 (E_RNA) where: Base-Base interactions energy: -698.701 where: short stacking energy: -302.320 Base-Backbone interact. energy: 0.203 local terms energy: -295.777761 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -68.620 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -83.603 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: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -950.040793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.040793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.494127 (E_RNA) where: Base-Base interactions energy: -667.404 where: short stacking energy: -286.994 Base-Backbone interact. energy: -2.138 local terms energy: -280.952565 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -77.232 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -891.421647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.421647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.701791 (E_RNA) where: Base-Base interactions energy: -613.651 where: short stacking energy: -264.371 Base-Backbone interact. energy: 0.159 local terms energy: -279.209824 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -77.621 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -880.925466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.925466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.539418 (E_RNA) where: Base-Base interactions energy: -613.240 where: short stacking energy: -257.887 Base-Backbone interact. energy: 1.420 local terms energy: -269.718952 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -70.326 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -804.233220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.233220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.480481 (E_RNA) where: Base-Base interactions energy: -560.295 where: short stacking energy: -236.770 Base-Backbone interact. energy: -0.475 local terms energy: -244.710855 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -54.390 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -806.671027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.671027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.577848 (E_RNA) where: Base-Base interactions energy: -548.539 where: short stacking energy: -218.678 Base-Backbone interact. energy: -1.066 local terms energy: -259.972264 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -61.680 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1138.973214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.973214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.570530 (E_RNA) where: Base-Base interactions energy: -796.614 where: short stacking energy: -346.854 Base-Backbone interact. energy: -1.197 local terms energy: -341.759487 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -65.558 flat angles C4'-P-C4' energy: -72.797 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -97.769 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: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1097.555126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.555126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.055990 (E_RNA) where: Base-Base interactions energy: -764.365 where: short stacking energy: -329.524 Base-Backbone interact. energy: -1.077 local terms energy: -332.614504 where: bonds (distance) C4'-P energy: -64.262 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -72.516 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -91.679 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: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1030.246901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.246901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.704115 (E_RNA) where: Base-Base interactions energy: -713.296 where: short stacking energy: -307.856 Base-Backbone interact. energy: 1.638 local terms energy: -319.045543 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -71.538 flat angles P-C4'-P energy: -47.225 tors. eta vs tors. theta energy: -83.946 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1051.198899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.198899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.981576 (E_RNA) where: Base-Base interactions energy: -744.845 where: short stacking energy: -310.045 Base-Backbone interact. energy: -0.206 local terms energy: -306.930777 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -66.558 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -84.847 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: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -987.728309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.728309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.745554 (E_RNA) where: Base-Base interactions energy: -685.655 where: short stacking energy: -294.302 Base-Backbone interact. energy: -2.229 local terms energy: -300.860647 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -66.703 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -83.166 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -907.783979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.783979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.188572 (E_RNA) where: Base-Base interactions energy: -623.998 where: short stacking energy: -267.903 Base-Backbone interact. energy: -3.877 local terms energy: -280.313808 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -915.714762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.714762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.919106 (E_RNA) where: Base-Base interactions energy: -654.810 where: short stacking energy: -257.834 Base-Backbone interact. energy: 0.954 local terms energy: -262.062511 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -46.430 tors. eta vs tors. theta energy: -71.168 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -900.960221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.960221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.362684 (E_RNA) where: Base-Base interactions energy: -630.156 where: short stacking energy: -265.577 Base-Backbone interact. energy: 1.258 local terms energy: -273.464012 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -71.761 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -825.046143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.046143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.621929 (E_RNA) where: Base-Base interactions energy: -558.240 where: short stacking energy: -240.616 Base-Backbone interact. energy: -1.192 local terms energy: -268.190278 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -69.304 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -797.698323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.698323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.286991 (E_RNA) where: Base-Base interactions energy: -560.115 where: short stacking energy: -239.287 Base-Backbone interact. energy: 4.277 local terms energy: -243.449371 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -69.153 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: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1143.163548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.163548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.728989 (E_RNA) where: Base-Base interactions energy: -802.552 where: short stacking energy: -340.017 Base-Backbone interact. energy: -1.726 local terms energy: -339.451613 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -103.104 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: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1083.156931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.156931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.733925 (E_RNA) where: Base-Base interactions energy: -761.675 where: short stacking energy: -313.400 Base-Backbone interact. energy: -1.325 local terms energy: -320.733551 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -65.845 flat angles C4'-P-C4' energy: -65.504 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -90.559 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: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1066.709272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.709272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.101274 (E_RNA) where: Base-Base interactions energy: -764.117 where: short stacking energy: -336.853 Base-Backbone interact. energy: -0.031 local terms energy: -302.953610 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -66.297 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -86.915 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: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1038.588186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.588186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.690382 (E_RNA) where: Base-Base interactions energy: -717.921 where: short stacking energy: -310.568 Base-Backbone interact. energy: -1.721 local terms energy: -320.048292 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -63.362 flat angles C4'-P-C4' energy: -67.353 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -80.948 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1029.804577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.804577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.430045 (E_RNA) where: Base-Base interactions energy: -716.751 where: short stacking energy: -286.404 Base-Backbone interact. energy: -0.780 local terms energy: -312.899125 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -67.857 flat angles P-C4'-P energy: -44.291 tors. eta vs tors. theta energy: -86.183 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: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -927.153612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.153612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.274128 (E_RNA) where: Base-Base interactions energy: -620.365 where: short stacking energy: -277.017 Base-Backbone interact. energy: -0.786 local terms energy: -308.123125 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -67.746 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -85.267 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: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -924.974414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.974414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.855937 (E_RNA) where: Base-Base interactions energy: -662.945 where: short stacking energy: -276.385 Base-Backbone interact. energy: 0.459 local terms energy: -263.369628 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -75.162 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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -890.728118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.728118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.936560 (E_RNA) where: Base-Base interactions energy: -602.228 where: short stacking energy: -259.610 Base-Backbone interact. energy: 0.898 local terms energy: -291.606278 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -64.739 flat angles C4'-P-C4' energy: -60.970 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -819.447853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.447853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.895173 (E_RNA) where: Base-Base interactions energy: -567.176 where: short stacking energy: -221.949 Base-Backbone interact. energy: -0.911 local terms energy: -252.807709 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -50.504 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -778.643190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.643190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.672606 (E_RNA) where: Base-Base interactions energy: -531.413 where: short stacking energy: -228.683 Base-Backbone interact. energy: -1.437 local terms energy: -249.822641 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -56.743 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1142.700631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.700631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.366343 (E_RNA) where: Base-Base interactions energy: -790.303 where: short stacking energy: -338.574 Base-Backbone interact. energy: -1.097 local terms energy: -351.965698 where: bonds (distance) C4'-P energy: -64.041 bonds (distance) P-C4' energy: -64.755 flat angles C4'-P-C4' energy: -70.981 flat angles P-C4'-P energy: -50.725 tors. eta vs tors. theta energy: -101.462 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: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1079.151248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.151248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.271303 (E_RNA) where: Base-Base interactions energy: -764.890 where: short stacking energy: -319.674 Base-Backbone interact. energy: 1.400 local terms energy: -316.780801 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -71.355 flat angles P-C4'-P energy: -45.081 tors. eta vs tors. theta energy: -91.491 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1049.372522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.372522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.739329 (E_RNA) where: Base-Base interactions energy: -734.314 where: short stacking energy: -321.992 Base-Backbone interact. energy: 8.162 local terms energy: -323.587335 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -64.785 flat angles C4'-P-C4' energy: -70.509 flat angles P-C4'-P energy: -51.498 tors. eta vs tors. theta energy: -82.838 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1061.337970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.337970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.760520 (E_RNA) where: Base-Base interactions energy: -733.010 where: short stacking energy: -309.405 Base-Backbone interact. energy: -2.310 local terms energy: -326.440537 where: bonds (distance) C4'-P energy: -64.493 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -65.789 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -92.643 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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1005.010657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.010657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.568978 (E_RNA) where: Base-Base interactions energy: -715.813 where: short stacking energy: -298.447 Base-Backbone interact. energy: 1.042 local terms energy: -290.798468 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -84.129 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -954.274557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.274557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.087689 (E_RNA) where: Base-Base interactions energy: -653.968 where: short stacking energy: -291.409 Base-Backbone interact. energy: -1.841 local terms energy: -299.279086 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -68.950 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -84.983 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: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -859.008134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.008134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.485412 (E_RNA) where: Base-Base interactions energy: -594.257 where: short stacking energy: -252.309 Base-Backbone interact. energy: -1.838 local terms energy: -264.390494 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -59.351 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: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -850.160655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.160655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.559548 (E_RNA) where: Base-Base interactions energy: -588.299 where: short stacking energy: -251.565 Base-Backbone interact. energy: -1.528 local terms energy: -261.733051 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -73.862 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: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -851.473735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.473735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.949352 (E_RNA) where: Base-Base interactions energy: -599.585 where: short stacking energy: -249.178 Base-Backbone interact. energy: -0.735 local terms energy: -253.629308 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -68.941 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -759.061824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.061824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.923846 (E_RNA) where: Base-Base interactions energy: -542.767 where: short stacking energy: -217.341 Base-Backbone interact. energy: -0.645 local terms energy: -218.512286 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1124.996780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.996780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.597682 (E_RNA) where: Base-Base interactions energy: -784.258 where: short stacking energy: -322.192 Base-Backbone interact. energy: -2.449 local terms energy: -338.891373 where: bonds (distance) C4'-P energy: -67.739 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -68.629 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -94.911 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: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1086.938398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.938398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.574073 (E_RNA) where: Base-Base interactions energy: -745.191 where: short stacking energy: -318.766 Base-Backbone interact. energy: 0.737 local terms energy: -343.119472 where: bonds (distance) C4'-P energy: -64.783 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -68.451 flat angles P-C4'-P energy: -54.740 tors. eta vs tors. theta energy: -93.601 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: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1050.303121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.303121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.682569 (E_RNA) where: Base-Base interactions energy: -734.495 where: short stacking energy: -301.538 Base-Backbone interact. energy: -0.484 local terms energy: -315.702870 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -68.307 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -82.637 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1029.233502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.233502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.758189 (E_RNA) where: Base-Base interactions energy: -727.211 where: short stacking energy: -316.334 Base-Backbone interact. energy: 1.073 local terms energy: -303.619935 where: bonds (distance) C4'-P energy: -58.120 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -66.644 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -81.553 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: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -981.832262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.832262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.102262 (E_RNA) where: Base-Base interactions energy: -675.720 where: short stacking energy: -286.195 Base-Backbone interact. energy: -0.621 local terms energy: -305.760578 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -85.994 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: 406 Temperature: 1.150000 Total energy: -958.190091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.190091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.943010 (E_RNA) where: Base-Base interactions energy: -659.735 where: short stacking energy: -292.530 Base-Backbone interact. energy: -1.578 local terms energy: -297.629821 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -67.473 flat angles P-C4'-P energy: -43.138 tors. eta vs tors. theta energy: -87.026 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -873.602084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.602084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.562342 (E_RNA) where: Base-Base interactions energy: -589.454 where: short stacking energy: -264.129 Base-Backbone interact. energy: -1.796 local terms energy: -284.311810 where: bonds (distance) C4'-P energy: -60.287 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -74.410 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -877.417166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.417166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.075084 (E_RNA) where: Base-Base interactions energy: -615.923 where: short stacking energy: -254.195 Base-Backbone interact. energy: -1.448 local terms energy: -260.704744 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -825.756584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.756584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.786985 (E_RNA) where: Base-Base interactions energy: -570.657 where: short stacking energy: -257.440 Base-Backbone interact. energy: -0.524 local terms energy: -257.605437 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -65.538 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -749.145677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.145677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.516010 (E_RNA) where: Base-Base interactions energy: -525.039 where: short stacking energy: -213.864 Base-Backbone interact. energy: 1.717 local terms energy: -228.194250 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 2.370 (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: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1131.762824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.762824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.129957 (E_RNA) where: Base-Base interactions energy: -806.152 where: short stacking energy: -334.203 Base-Backbone interact. energy: -0.156 local terms energy: -325.821991 where: bonds (distance) C4'-P energy: -65.079 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -91.338 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1099.037607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.037607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.137129 (E_RNA) where: Base-Base interactions energy: -767.160 where: short stacking energy: -316.687 Base-Backbone interact. energy: -1.824 local terms energy: -332.153091 where: bonds (distance) C4'-P energy: -62.428 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -70.562 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -90.923 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1055.346547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.346547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.863009 (E_RNA) where: Base-Base interactions energy: -735.331 where: short stacking energy: -320.014 Base-Backbone interact. energy: 0.507 local terms energy: -321.039152 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -49.234 tors. eta vs tors. theta energy: -95.069 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1059.058353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.058353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.335480 (E_RNA) where: Base-Base interactions energy: -749.518 where: short stacking energy: -304.419 Base-Backbone interact. energy: -0.358 local terms energy: -309.459622 where: bonds (distance) C4'-P energy: -54.421 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -67.316 flat angles P-C4'-P energy: -46.128 tors. eta vs tors. theta energy: -88.311 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: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1005.370697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.370697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.931833 (E_RNA) where: Base-Base interactions energy: -708.442 where: short stacking energy: -290.281 Base-Backbone interact. energy: 1.612 local terms energy: -299.101095 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -66.097 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -79.977 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -974.826684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.826684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.073223 (E_RNA) where: Base-Base interactions energy: -706.077 where: short stacking energy: -311.947 Base-Backbone interact. energy: 3.109 local terms energy: -273.106004 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -89.181 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -903.819778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.819778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.199220 (E_RNA) where: Base-Base interactions energy: -633.382 where: short stacking energy: -273.075 Base-Backbone interact. energy: -1.565 local terms energy: -269.252296 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -61.466 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -71.114 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: 407 Temperature: 1.250000 Total energy: -867.096944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.096944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.254789 (E_RNA) where: Base-Base interactions energy: -604.285 where: short stacking energy: -238.095 Base-Backbone interact. energy: -1.187 local terms energy: -262.782607 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -62.961 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -848.552227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.552227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.807977 (E_RNA) where: Base-Base interactions energy: -594.868 where: short stacking energy: -258.773 Base-Backbone interact. energy: 0.067 local terms energy: -255.007151 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -68.046 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: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -756.576233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.576233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.290554 (E_RNA) where: Base-Base interactions energy: -530.305 where: short stacking energy: -222.269 Base-Backbone interact. energy: -2.052 local terms energy: -225.933449 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: 1.714 (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: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1116.402960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.402960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.365387 (E_RNA) where: Base-Base interactions energy: -784.508 where: short stacking energy: -321.312 Base-Backbone interact. energy: 0.063 local terms energy: -333.920401 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -64.993 flat angles C4'-P-C4' energy: -67.876 flat angles P-C4'-P energy: -54.751 tors. eta vs tors. theta energy: -91.042 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1099.460486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.460486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.688097 (E_RNA) where: Base-Base interactions energy: -767.070 where: short stacking energy: -313.860 Base-Backbone interact. energy: -0.590 local terms energy: -332.027780 where: bonds (distance) C4'-P energy: -62.219 bonds (distance) P-C4' energy: -67.864 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -89.022 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: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1063.207917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.207917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.331296 (E_RNA) where: Base-Base interactions energy: -748.068 where: short stacking energy: -305.246 Base-Backbone interact. energy: -1.566 local terms energy: -313.697393 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -64.971 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -56.359 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1055.586402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.586402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.482983 (E_RNA) where: Base-Base interactions energy: -730.914 where: short stacking energy: -311.410 Base-Backbone interact. energy: 0.416 local terms energy: -325.984461 where: bonds (distance) C4'-P energy: -63.462 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -71.736 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -90.813 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1000.100240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.100240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.942941 (E_RNA) where: Base-Base interactions energy: -707.806 where: short stacking energy: -292.086 Base-Backbone interact. energy: -0.962 local terms energy: -292.174871 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -65.461 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -90.790 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: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -952.120376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.120376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.201699 (E_RNA) where: Base-Base interactions energy: -671.926 where: short stacking energy: -274.991 Base-Backbone interact. energy: 2.838 local terms energy: -283.113791 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -62.481 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -881.360528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.360528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.353573 (E_RNA) where: Base-Base interactions energy: -600.995 where: short stacking energy: -267.871 Base-Backbone interact. energy: -1.001 local terms energy: -280.357291 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: 0.993 (S_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: 408 Temperature: 1.250000 Total energy: -874.419504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.419504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.893967 (E_RNA) where: Base-Base interactions energy: -596.405 where: short stacking energy: -256.437 Base-Backbone interact. energy: -1.709 local terms energy: -277.779600 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -827.848535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.848535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.294625 (E_RNA) where: Base-Base interactions energy: -589.446 where: short stacking energy: -254.713 Base-Backbone interact. energy: 2.601 local terms energy: -241.449822 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -58.954 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -769.386844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.386844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.839094 (E_RNA) where: Base-Base interactions energy: -541.880 where: short stacking energy: -220.286 Base-Backbone interact. energy: 1.900 local terms energy: -230.859535 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1141.540044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.540044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.204917 (E_RNA) where: Base-Base interactions energy: -800.906 where: short stacking energy: -337.028 Base-Backbone interact. energy: -2.559 local terms energy: -340.739002 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -66.009 flat angles C4'-P-C4' energy: -72.658 flat angles P-C4'-P energy: -47.016 tors. eta vs tors. theta energy: -96.582 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: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1094.200648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.200648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.163294 (E_RNA) where: Base-Base interactions energy: -762.862 where: short stacking energy: -322.309 Base-Backbone interact. energy: 0.399 local terms energy: -332.700464 where: bonds (distance) C4'-P energy: -62.185 bonds (distance) P-C4' energy: -65.242 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -52.491 tors. eta vs tors. theta energy: -87.848 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: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1076.727689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.727689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.421203 (E_RNA) where: Base-Base interactions energy: -756.082 where: short stacking energy: -317.619 Base-Backbone interact. energy: -1.481 local terms energy: -319.857801 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -69.741 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -98.884 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1039.378904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.378904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.527361 (E_RNA) where: Base-Base interactions energy: -746.240 where: short stacking energy: -320.030 Base-Backbone interact. energy: 4.900 local terms energy: -299.187013 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -86.740 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: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -990.062802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.062802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.111067 (E_RNA) where: Base-Base interactions energy: -680.500 where: short stacking energy: -272.697 Base-Backbone interact. energy: -2.880 local terms energy: -307.730902 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -66.867 flat angles C4'-P-C4' energy: -65.836 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -87.565 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -949.548414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.548414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.112366 (E_RNA) where: Base-Base interactions energy: -664.870 where: short stacking energy: -277.845 Base-Backbone interact. energy: 0.376 local terms energy: -285.617948 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -77.401 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -907.014338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.014338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.012645 (E_RNA) where: Base-Base interactions energy: -633.057 where: short stacking energy: -264.345 Base-Backbone interact. energy: -0.511 local terms energy: -275.444094 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -68.715 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -857.041685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.041685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.446091 (E_RNA) where: Base-Base interactions energy: -591.229 where: short stacking energy: -249.121 Base-Backbone interact. energy: 0.420 local terms energy: -267.636715 where: bonds (distance) C4'-P energy: -63.644 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -63.334 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -855.575600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.575600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.898783 (E_RNA) where: Base-Base interactions energy: -575.959 where: short stacking energy: -241.903 Base-Backbone interact. energy: -0.418 local terms energy: -279.522581 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -64.813 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -65.689 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -773.101942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.101942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.703978 (E_RNA) where: Base-Base interactions energy: -557.666 where: short stacking energy: -231.016 Base-Backbone interact. energy: 1.657 local terms energy: -217.695476 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1120.928460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.928460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.948036 (E_RNA) where: Base-Base interactions energy: -788.536 where: short stacking energy: -332.413 Base-Backbone interact. energy: 0.130 local terms energy: -335.541953 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -65.954 flat angles C4'-P-C4' energy: -66.828 flat angles P-C4'-P energy: -46.288 tors. eta vs tors. theta energy: -93.190 Dist. restrs. and SS energy: 3.020 (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: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1104.274337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.274337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.435443 (E_RNA) where: Base-Base interactions energy: -763.772 where: short stacking energy: -343.488 Base-Backbone interact. energy: 2.337 local terms energy: -342.999841 where: bonds (distance) C4'-P energy: -58.728 bonds (distance) P-C4' energy: -65.773 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -101.093 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: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1087.596532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.596532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.984662 (E_RNA) where: Base-Base interactions energy: -757.117 where: short stacking energy: -328.341 Base-Backbone interact. energy: 3.099 local terms energy: -333.967064 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -72.516 flat angles C4'-P-C4' energy: -71.377 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -94.482 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1024.917576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.917576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.510137 (E_RNA) where: Base-Base interactions energy: -718.832 where: short stacking energy: -321.497 Base-Backbone interact. energy: -1.741 local terms energy: -305.937527 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -65.824 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -90.267 Dist. restrs. and SS energy: 1.593 (S_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: 410 Temperature: 1.100000 Total energy: -959.877402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.877402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.321043 (E_RNA) where: Base-Base interactions energy: -667.569 where: short stacking energy: -283.126 Base-Backbone interact. energy: -1.004 local terms energy: -291.748471 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -72.992 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: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -977.190244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.190244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.911005 (E_RNA) where: Base-Base interactions energy: -683.112 where: short stacking energy: -284.654 Base-Backbone interact. energy: -0.462 local terms energy: -294.336938 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -68.142 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -85.204 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: 410 Temperature: 1.200000 Total energy: -918.059812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.059812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.953167 (E_RNA) where: Base-Base interactions energy: -640.731 where: short stacking energy: -284.437 Base-Backbone interact. energy: 1.294 local terms energy: -279.516537 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -64.655 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -74.186 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -899.012292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.012292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.120495 (E_RNA) where: Base-Base interactions energy: -625.556 where: short stacking energy: -264.928 Base-Backbone interact. energy: -1.997 local terms energy: -272.567298 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -76.681 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: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -841.249415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.249415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.334635 (E_RNA) where: Base-Base interactions energy: -577.196 where: short stacking energy: -243.971 Base-Backbone interact. energy: -2.171 local terms energy: -262.967979 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -61.337 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -772.982704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.982704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.205451 (E_RNA) where: Base-Base interactions energy: -526.392 where: short stacking energy: -222.686 Base-Backbone interact. energy: -0.802 local terms energy: -247.011291 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -51.104 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1139.229103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.229103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.809089 (E_RNA) where: Base-Base interactions energy: -801.440 where: short stacking energy: -344.692 Base-Backbone interact. energy: -1.352 local terms energy: -339.016752 where: bonds (distance) C4'-P energy: -62.521 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -65.757 flat angles P-C4'-P energy: -52.251 tors. eta vs tors. theta energy: -92.825 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1100.202460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.202460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.514987 (E_RNA) where: Base-Base interactions energy: -773.271 where: short stacking energy: -338.788 Base-Backbone interact. energy: -1.674 local terms energy: -325.570140 where: bonds (distance) C4'-P energy: -57.554 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -69.645 flat angles P-C4'-P energy: -55.803 tors. eta vs tors. theta energy: -92.802 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1089.207251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.207251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.874451 (E_RNA) where: Base-Base interactions energy: -766.298 where: short stacking energy: -333.233 Base-Backbone interact. energy: 1.895 local terms energy: -325.471176 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -66.096 flat angles P-C4'-P energy: -55.285 tors. eta vs tors. theta energy: -95.514 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: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1009.184902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.184902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.876128 (E_RNA) where: Base-Base interactions energy: -722.062 where: short stacking energy: -283.545 Base-Backbone interact. energy: -0.045 local terms energy: -287.768508 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -66.793 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -81.272 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1024.037667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.037667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.530184 (E_RNA) where: Base-Base interactions energy: -717.847 where: short stacking energy: -311.699 Base-Backbone interact. energy: 0.189 local terms energy: -306.872219 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -94.148 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -949.540049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.540049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.026536 (E_RNA) where: Base-Base interactions energy: -659.129 where: short stacking energy: -273.726 Base-Backbone interact. energy: 2.439 local terms energy: -293.336385 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -57.040 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -76.154 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: 411 Temperature: 1.200000 Total energy: -903.262668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.262668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.904579 (E_RNA) where: Base-Base interactions energy: -632.952 where: short stacking energy: -267.674 Base-Backbone interact. energy: -2.291 local terms energy: -268.660854 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -75.677 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: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -877.029004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.029004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.634494 (E_RNA) where: Base-Base interactions energy: -619.275 where: short stacking energy: -262.589 Base-Backbone interact. energy: -1.286 local terms energy: -258.073944 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -78.793 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -800.690451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.690451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.483393 (E_RNA) where: Base-Base interactions energy: -549.674 where: short stacking energy: -223.444 Base-Backbone interact. energy: 2.029 local terms energy: -260.838154 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -63.364 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -789.749176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.749176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.001850 (E_RNA) where: Base-Base interactions energy: -551.857 where: short stacking energy: -233.226 Base-Backbone interact. energy: 1.107 local terms energy: -240.251830 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -60.868 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1124.318954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.318954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.210628 (E_RNA) where: Base-Base interactions energy: -777.713 where: short stacking energy: -335.555 Base-Backbone interact. energy: -0.668 local terms energy: -348.829642 where: bonds (distance) C4'-P energy: -64.315 bonds (distance) P-C4' energy: -65.917 flat angles C4'-P-C4' energy: -67.456 flat angles P-C4'-P energy: -55.034 tors. eta vs tors. theta energy: -96.108 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1095.061996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.061996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.521353 (E_RNA) where: Base-Base interactions energy: -761.029 where: short stacking energy: -321.759 Base-Backbone interact. energy: -2.598 local terms energy: -331.893714 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -60.937 flat angles C4'-P-C4' energy: -72.277 flat angles P-C4'-P energy: -46.855 tors. eta vs tors. theta energy: -94.884 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1069.348647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.348647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.512433 (E_RNA) where: Base-Base interactions energy: -752.292 where: short stacking energy: -316.216 Base-Backbone interact. energy: -1.077 local terms energy: -317.144244 where: bonds (distance) C4'-P energy: -63.197 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -83.820 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: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1021.021054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.021054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.885239 (E_RNA) where: Base-Base interactions energy: -710.979 where: short stacking energy: -298.133 Base-Backbone interact. energy: 2.421 local terms energy: -313.326757 where: bonds (distance) C4'-P energy: -60.117 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -84.789 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: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1013.271860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.271860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.713858 (E_RNA) where: Base-Base interactions energy: -705.903 where: short stacking energy: -288.402 Base-Backbone interact. energy: 1.761 local terms energy: -309.571791 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -85.223 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: 412 Temperature: 1.150000 Total energy: -931.934148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.934148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.333729 (E_RNA) where: Base-Base interactions energy: -645.676 where: short stacking energy: -276.371 Base-Backbone interact. energy: -0.886 local terms energy: -285.771632 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -77.511 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -891.272567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.272567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.786198 (E_RNA) where: Base-Base interactions energy: -622.563 where: short stacking energy: -269.433 Base-Backbone interact. energy: -0.224 local terms energy: -268.999358 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -900.925388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.925388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.565985 (E_RNA) where: Base-Base interactions energy: -625.200 where: short stacking energy: -257.929 Base-Backbone interact. energy: -0.781 local terms energy: -275.585073 where: bonds (distance) C4'-P energy: -59.157 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -61.091 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -820.407028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.407028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.587832 (E_RNA) where: Base-Base interactions energy: -586.469 where: short stacking energy: -246.495 Base-Backbone interact. energy: 1.954 local terms energy: -238.073047 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -738.349364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.349364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.385535 (E_RNA) where: Base-Base interactions energy: -489.641 where: short stacking energy: -198.898 Base-Backbone interact. energy: -2.204 local terms energy: -248.540297 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -60.679 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -55.608 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: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1129.079682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.079682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.464383 (E_RNA) where: Base-Base interactions energy: -788.835 where: short stacking energy: -328.530 Base-Backbone interact. energy: 0.065 local terms energy: -343.694459 where: bonds (distance) C4'-P energy: -67.518 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -77.320 flat angles P-C4'-P energy: -46.228 tors. eta vs tors. theta energy: -95.881 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1105.383409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.383409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.791528 (E_RNA) where: Base-Base interactions energy: -788.916 where: short stacking energy: -327.721 Base-Backbone interact. energy: -1.155 local terms energy: -315.720658 where: bonds (distance) C4'-P energy: -58.199 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -77.068 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -89.831 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1078.875650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.875650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.099300 (E_RNA) where: Base-Base interactions energy: -767.149 where: short stacking energy: -318.043 Base-Backbone interact. energy: 5.137 local terms energy: -317.087757 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -67.256 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -90.558 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: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1035.968889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.968889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.476361 (E_RNA) where: Base-Base interactions energy: -723.312 where: short stacking energy: -305.600 Base-Backbone interact. energy: -1.530 local terms energy: -311.633686 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -61.678 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -84.438 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: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1046.347789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.347789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.466949 (E_RNA) where: Base-Base interactions energy: -745.627 where: short stacking energy: -319.262 Base-Backbone interact. energy: -3.701 local terms energy: -298.139396 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -62.244 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -82.041 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -947.769287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.769287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.515652 (E_RNA) where: Base-Base interactions energy: -635.560 where: short stacking energy: -283.435 Base-Backbone interact. energy: 0.182 local terms energy: -313.137449 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -69.538 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -87.936 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -936.331729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.331729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.983608 (E_RNA) where: Base-Base interactions energy: -647.187 where: short stacking energy: -285.616 Base-Backbone interact. energy: -0.319 local terms energy: -289.477558 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -80.485 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -899.708058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.708058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.108486 (E_RNA) where: Base-Base interactions energy: -647.633 where: short stacking energy: -271.527 Base-Backbone interact. energy: 0.783 local terms energy: -253.258721 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -73.285 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -795.881822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.881822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.111459 (E_RNA) where: Base-Base interactions energy: -547.077 where: short stacking energy: -237.662 Base-Backbone interact. energy: -0.880 local terms energy: -252.154790 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -61.427 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -768.508434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.508434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.398913 (E_RNA) where: Base-Base interactions energy: -531.974 where: short stacking energy: -227.940 Base-Backbone interact. energy: -1.900 local terms energy: -237.525684 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1136.063891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.063891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.218465 (E_RNA) where: Base-Base interactions energy: -797.323 where: short stacking energy: -331.029 Base-Backbone interact. energy: -1.930 local terms energy: -338.965486 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -66.665 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -47.876 tors. eta vs tors. theta energy: -91.283 Dist. restrs. and SS energy: 2.155 (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: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1079.088307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.088307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.529300 (E_RNA) where: Base-Base interactions energy: -763.399 where: short stacking energy: -331.637 Base-Backbone interact. energy: -1.396 local terms energy: -314.734297 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -60.211 flat angles C4'-P-C4' energy: -66.449 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -89.388 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: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1033.795162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.795162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.090735 (E_RNA) where: Base-Base interactions energy: -725.244 where: short stacking energy: -310.537 Base-Backbone interact. energy: -1.146 local terms energy: -307.700889 where: bonds (distance) C4'-P energy: -58.443 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -91.130 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1038.363405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.363405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.086207 (E_RNA) where: Base-Base interactions energy: -740.319 where: short stacking energy: -308.070 Base-Backbone interact. energy: -0.218 local terms energy: -298.549164 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -59.453 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -84.565 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1009.549160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.549160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.439335 (E_RNA) where: Base-Base interactions energy: -703.147 where: short stacking energy: -315.001 Base-Backbone interact. energy: -0.156 local terms energy: -307.136857 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -65.744 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -93.155 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -903.739466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.739466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.746108 (E_RNA) where: Base-Base interactions energy: -626.553 where: short stacking energy: -253.650 Base-Backbone interact. energy: -0.743 local terms energy: -277.449749 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -73.244 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: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -903.200472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.200472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.820121 (E_RNA) where: Base-Base interactions energy: -628.761 where: short stacking energy: -257.972 Base-Backbone interact. energy: 0.173 local terms energy: -275.232378 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -67.804 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -66.353 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: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -961.455315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.455315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.682824 (E_RNA) where: Base-Base interactions energy: -682.394 where: short stacking energy: -293.703 Base-Backbone interact. energy: 1.897 local terms energy: -281.185730 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -78.478 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -809.908463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.908463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.174367 (E_RNA) where: Base-Base interactions energy: -567.331 where: short stacking energy: -243.797 Base-Backbone interact. energy: 4.489 local terms energy: -248.332578 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -62.728 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -756.381573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.381573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.791501 (E_RNA) where: Base-Base interactions energy: -530.239 where: short stacking energy: -212.536 Base-Backbone interact. energy: -0.713 local terms energy: -229.839190 where: bonds (distance) C4'-P energy: -55.085 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1109.963784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.963784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.116143 (E_RNA) where: Base-Base interactions energy: -770.183 where: short stacking energy: -324.822 Base-Backbone interact. energy: 0.276 local terms energy: -342.208814 where: bonds (distance) C4'-P energy: -71.290 bonds (distance) P-C4' energy: -64.615 flat angles C4'-P-C4' energy: -67.693 flat angles P-C4'-P energy: -48.130 tors. eta vs tors. theta energy: -90.481 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1085.518334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.518334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.119084 (E_RNA) where: Base-Base interactions energy: -755.355 where: short stacking energy: -308.931 Base-Backbone interact. energy: -2.238 local terms energy: -329.526355 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -64.694 flat angles C4'-P-C4' energy: -74.743 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -91.075 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: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1058.096050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.096050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.354192 (E_RNA) where: Base-Base interactions energy: -732.933 where: short stacking energy: -320.432 Base-Backbone interact. energy: -1.852 local terms energy: -323.568980 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -70.904 flat angles P-C4'-P energy: -46.060 tors. eta vs tors. theta energy: -93.492 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1042.112447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.112447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.368753 (E_RNA) where: Base-Base interactions energy: -740.765 where: short stacking energy: -321.914 Base-Backbone interact. energy: 0.737 local terms energy: -302.340793 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -88.793 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: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -996.631563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.631563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.029200 (E_RNA) where: Base-Base interactions energy: -687.607 where: short stacking energy: -304.223 Base-Backbone interact. energy: -0.886 local terms energy: -308.536093 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -70.572 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -86.401 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -931.598944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.598944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.302752 (E_RNA) where: Base-Base interactions energy: -639.565 where: short stacking energy: -280.451 Base-Backbone interact. energy: -0.310 local terms energy: -292.427524 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -79.824 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: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -889.377536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.377536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.114382 (E_RNA) where: Base-Base interactions energy: -611.282 where: short stacking energy: -250.421 Base-Backbone interact. energy: -1.761 local terms energy: -277.071931 where: bonds (distance) C4'-P energy: -59.462 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -68.004 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: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -928.594425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.594425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.377848 (E_RNA) where: Base-Base interactions energy: -655.178 where: short stacking energy: -292.528 Base-Backbone interact. energy: -1.845 local terms energy: -273.354696 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -47.272 tors. eta vs tors. theta energy: -75.957 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -830.000257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.000257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.341439 (E_RNA) where: Base-Base interactions energy: -573.205 where: short stacking energy: -251.421 Base-Backbone interact. energy: -2.210 local terms energy: -255.925666 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -64.497 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -764.054779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.054779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.620862 (E_RNA) where: Base-Base interactions energy: -539.256 where: short stacking energy: -213.664 Base-Backbone interact. energy: 1.748 local terms energy: -227.113066 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -41.805 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1117.446235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.446235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.772667 (E_RNA) where: Base-Base interactions energy: -788.431 where: short stacking energy: -336.849 Base-Backbone interact. energy: -2.680 local terms energy: -327.661169 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -68.681 flat angles P-C4'-P energy: -48.905 tors. eta vs tors. theta energy: -91.308 Dist. restrs. and SS energy: 1.326 (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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1080.045101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.045101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.741380 (E_RNA) where: Base-Base interactions energy: -756.488 where: short stacking energy: -331.821 Base-Backbone interact. energy: -1.224 local terms energy: -325.029438 where: bonds (distance) C4'-P energy: -59.478 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -89.507 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: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1037.075190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.075190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.489107 (E_RNA) where: Base-Base interactions energy: -715.027 where: short stacking energy: -294.887 Base-Backbone interact. energy: -1.913 local terms energy: -320.548888 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -59.376 flat angles C4'-P-C4' energy: -72.743 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -82.044 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: 416 Temperature: 1.050000 Total energy: -1039.618088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.618088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.125714 (E_RNA) where: Base-Base interactions energy: -725.148 where: short stacking energy: -306.905 Base-Backbone interact. energy: 0.553 local terms energy: -315.531294 where: bonds (distance) C4'-P energy: -58.457 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -71.884 flat angles P-C4'-P energy: -49.841 tors. eta vs tors. theta energy: -91.184 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: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -970.339048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.339048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.758471 (E_RNA) where: Base-Base interactions energy: -672.286 where: short stacking energy: -280.015 Base-Backbone interact. energy: -1.562 local terms energy: -297.910652 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -57.333 flat angles C4'-P-C4' energy: -70.808 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -82.596 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: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -968.449419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.449419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.990690 (E_RNA) where: Base-Base interactions energy: -688.970 where: short stacking energy: -297.135 Base-Backbone interact. energy: -3.476 local terms energy: -277.544022 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -78.979 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -911.675267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.675267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.112458 (E_RNA) where: Base-Base interactions energy: -653.859 where: short stacking energy: -279.996 Base-Backbone interact. energy: -0.511 local terms energy: -258.741950 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -74.891 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -866.695895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.695895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.484815 (E_RNA) where: Base-Base interactions energy: -587.219 where: short stacking energy: -244.541 Base-Backbone interact. energy: -1.445 local terms energy: -278.820274 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -832.095615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.095615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.683215 (E_RNA) where: Base-Base interactions energy: -566.783 where: short stacking energy: -228.905 Base-Backbone interact. energy: -0.579 local terms energy: -266.320688 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -807.176528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.176528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.130300 (E_RNA) where: Base-Base interactions energy: -555.026 where: short stacking energy: -232.899 Base-Backbone interact. energy: -0.900 local terms energy: -253.204471 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -63.731 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1108.268654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.268654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.596725 (E_RNA) where: Base-Base interactions energy: -777.042 where: short stacking energy: -341.110 Base-Backbone interact. energy: 0.947 local terms energy: -332.501671 where: bonds (distance) C4'-P energy: -63.652 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -69.429 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -95.358 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1081.740240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.740240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.978690 (E_RNA) where: Base-Base interactions energy: -771.166 where: short stacking energy: -332.762 Base-Backbone interact. energy: 1.380 local terms energy: -314.192830 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -65.847 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -82.152 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1032.081930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.081930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.510134 (E_RNA) where: Base-Base interactions energy: -725.301 where: short stacking energy: -326.238 Base-Backbone interact. energy: 0.792 local terms energy: -308.001324 where: bonds (distance) C4'-P energy: -60.291 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -69.329 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -86.411 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1042.005878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.005878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.369957 (E_RNA) where: Base-Base interactions energy: -720.899 where: short stacking energy: -305.906 Base-Backbone interact. energy: -2.510 local terms energy: -318.961318 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -63.701 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -90.439 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -966.725864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.725864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.635062 (E_RNA) where: Base-Base interactions energy: -666.585 where: short stacking energy: -287.259 Base-Backbone interact. energy: 0.090 local terms energy: -301.140220 where: bonds (distance) C4'-P energy: -57.593 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -78.173 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -999.711197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.711197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.959972 (E_RNA) where: Base-Base interactions energy: -702.366 where: short stacking energy: -301.839 Base-Backbone interact. energy: -1.761 local terms energy: -295.832363 where: bonds (distance) C4'-P energy: -56.557 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -82.659 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -946.716217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.716217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.033602 (E_RNA) where: Base-Base interactions energy: -664.102 where: short stacking energy: -304.946 Base-Backbone interact. energy: -1.865 local terms energy: -282.066751 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -62.408 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -90.918 Dist. restrs. and SS energy: 1.317 (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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -790.731168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.731168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.270251 (E_RNA) where: Base-Base interactions energy: -549.584 where: short stacking energy: -216.461 Base-Backbone interact. energy: -2.447 local terms energy: -241.240036 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -803.703454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.703454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.928487 (E_RNA) where: Base-Base interactions energy: -558.071 where: short stacking energy: -241.560 Base-Backbone interact. energy: 0.322 local terms energy: -247.179703 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -784.018076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.018076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.678004 (E_RNA) where: Base-Base interactions energy: -564.648 where: short stacking energy: -241.913 Base-Backbone interact. energy: 1.451 local terms energy: -221.481558 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -55.726 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1129.042560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.042560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.462624 (E_RNA) where: Base-Base interactions energy: -787.029 where: short stacking energy: -340.429 Base-Backbone interact. energy: 0.910 local terms energy: -343.343154 where: bonds (distance) C4'-P energy: -63.129 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -71.775 flat angles P-C4'-P energy: -51.300 tors. eta vs tors. theta energy: -95.524 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1091.235864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.235864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.675387 (E_RNA) where: Base-Base interactions energy: -768.491 where: short stacking energy: -318.571 Base-Backbone interact. energy: -2.330 local terms energy: -323.854433 where: bonds (distance) C4'-P energy: -62.449 bonds (distance) P-C4' energy: -59.332 flat angles C4'-P-C4' energy: -65.382 flat angles P-C4'-P energy: -49.947 tors. eta vs tors. theta energy: -86.745 Dist. restrs. and SS energy: 3.440 (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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1074.886287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.886287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.345413 (E_RNA) where: Base-Base interactions energy: -755.578 where: short stacking energy: -320.192 Base-Backbone interact. energy: -2.799 local terms energy: -316.968354 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -58.615 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -50.257 tors. eta vs tors. theta energy: -92.042 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: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1040.044992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.044992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.918042 (E_RNA) where: Base-Base interactions energy: -735.922 where: short stacking energy: -318.177 Base-Backbone interact. energy: -1.599 local terms energy: -303.396860 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -46.581 tors. eta vs tors. theta energy: -85.504 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1003.549957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.549957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.828327 (E_RNA) where: Base-Base interactions energy: -698.391 where: short stacking energy: -290.694 Base-Backbone interact. energy: 1.241 local terms energy: -306.678923 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -68.670 flat angles P-C4'-P energy: -46.746 tors. eta vs tors. theta energy: -81.311 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: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -981.379501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.379501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.141787 (E_RNA) where: Base-Base interactions energy: -693.214 where: short stacking energy: -286.610 Base-Backbone interact. energy: -1.302 local terms energy: -287.625990 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -76.316 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: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -934.481588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.481588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.819076 (E_RNA) where: Base-Base interactions energy: -663.540 where: short stacking energy: -285.081 Base-Backbone interact. energy: -0.130 local terms energy: -272.148783 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -63.627 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -81.468 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -829.042057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.042057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.506179 (E_RNA) where: Base-Base interactions energy: -594.434 where: short stacking energy: -234.111 Base-Backbone interact. energy: -1.807 local terms energy: -233.264938 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -775.571308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.571308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.126510 (E_RNA) where: Base-Base interactions energy: -554.244 where: short stacking energy: -244.102 Base-Backbone interact. energy: 0.479 local terms energy: -225.361475 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -764.686302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.686302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.156343 (E_RNA) where: Base-Base interactions energy: -527.012 where: short stacking energy: -210.646 Base-Backbone interact. energy: -0.603 local terms energy: -247.540741 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 10.470 (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: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1120.837571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.837571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.289557 (E_RNA) where: Base-Base interactions energy: -783.818 where: short stacking energy: -342.199 Base-Backbone interact. energy: -1.556 local terms energy: -335.915350 where: bonds (distance) C4'-P energy: -62.233 bonds (distance) P-C4' energy: -61.375 flat angles C4'-P-C4' energy: -69.854 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -95.752 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1087.006059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.006059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.514478 (E_RNA) where: Base-Base interactions energy: -775.636 where: short stacking energy: -342.200 Base-Backbone interact. energy: 0.041 local terms energy: -311.920195 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -72.099 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -96.496 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1034.193392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.193392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.966588 (E_RNA) where: Base-Base interactions energy: -712.417 where: short stacking energy: -292.253 Base-Backbone interact. energy: -1.824 local terms energy: -321.725178 where: bonds (distance) C4'-P energy: -57.753 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -81.305 Dist. restrs. and SS energy: 1.773 (S_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: 419 Temperature: 1.050000 Total energy: -1006.867025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.867025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.279980 (E_RNA) where: Base-Base interactions energy: -711.945 where: short stacking energy: -282.134 Base-Backbone interact. energy: -1.554 local terms energy: -293.780284 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -79.980 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -998.204902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.204902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.978777 (E_RNA) where: Base-Base interactions energy: -690.344 where: short stacking energy: -279.976 Base-Backbone interact. energy: -0.973 local terms energy: -307.661865 where: bonds (distance) C4'-P energy: -66.288 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -74.615 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: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -941.844506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.844506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.800864 (E_RNA) where: Base-Base interactions energy: -677.541 where: short stacking energy: -284.159 Base-Backbone interact. energy: 1.386 local terms energy: -267.645656 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -72.613 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -935.471388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.471388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.442367 (E_RNA) where: Base-Base interactions energy: -658.650 where: short stacking energy: -251.682 Base-Backbone interact. energy: 0.123 local terms energy: -277.915666 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -73.099 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -865.734244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.734244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.175212 (E_RNA) where: Base-Base interactions energy: -596.441 where: short stacking energy: -267.640 Base-Backbone interact. energy: 0.094 local terms energy: -270.828207 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -65.300 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -66.440 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: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -819.822162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.822162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.982890 (E_RNA) where: Base-Base interactions energy: -570.418 where: short stacking energy: -252.054 Base-Backbone interact. energy: -1.079 local terms energy: -251.486460 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -65.820 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -783.663439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.663439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.670086 (E_RNA) where: Base-Base interactions energy: -562.156 where: short stacking energy: -250.001 Base-Backbone interact. energy: 3.639 local terms energy: -228.153296 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: 3.007 (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: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1111.654808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.654808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.954594 (E_RNA) where: Base-Base interactions energy: -781.880 where: short stacking energy: -342.611 Base-Backbone interact. energy: -1.755 local terms energy: -328.319789 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -63.555 flat angles C4'-P-C4' energy: -72.983 flat angles P-C4'-P energy: -45.175 tors. eta vs tors. theta energy: -93.551 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: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1101.069858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.069858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.605396 (E_RNA) where: Base-Base interactions energy: -763.165 where: short stacking energy: -328.700 Base-Backbone interact. energy: -1.903 local terms energy: -336.537118 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -68.735 flat angles P-C4'-P energy: -51.990 tors. eta vs tors. theta energy: -98.386 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: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1081.968549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.968549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.043261 (E_RNA) where: Base-Base interactions energy: -767.968 where: short stacking energy: -329.509 Base-Backbone interact. energy: -1.701 local terms energy: -314.374829 where: bonds (distance) C4'-P energy: -60.176 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -86.699 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1020.200092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.200092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.632371 (E_RNA) where: Base-Base interactions energy: -724.422 where: short stacking energy: -309.924 Base-Backbone interact. energy: -0.422 local terms energy: -295.788197 where: bonds (distance) C4'-P energy: -58.975 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -84.726 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: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1013.912986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.912986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.146591 (E_RNA) where: Base-Base interactions energy: -721.326 where: short stacking energy: -309.312 Base-Backbone interact. energy: 0.225 local terms energy: -293.046195 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -87.532 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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -956.594616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.594616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.468249 (E_RNA) where: Base-Base interactions energy: -650.383 where: short stacking energy: -272.173 Base-Backbone interact. energy: -2.020 local terms energy: -305.065684 where: bonds (distance) C4'-P energy: -57.811 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -66.523 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -74.606 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -923.360872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.360872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.762331 (E_RNA) where: Base-Base interactions energy: -634.453 where: short stacking energy: -289.606 Base-Backbone interact. energy: -0.680 local terms energy: -289.629297 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -89.458 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -856.609098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.609098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.378377 (E_RNA) where: Base-Base interactions energy: -601.352 where: short stacking energy: -265.175 Base-Backbone interact. energy: -1.812 local terms energy: -254.214411 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -64.010 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -816.883836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.883836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.650846 (E_RNA) where: Base-Base interactions energy: -584.399 where: short stacking energy: -249.678 Base-Backbone interact. energy: -1.763 local terms energy: -231.488817 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -64.671 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -793.993850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.993850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.725058 (E_RNA) where: Base-Base interactions energy: -531.491 where: short stacking energy: -225.679 Base-Backbone interact. energy: -2.159 local terms energy: -264.075209 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -60.461 Dist. restrs. and SS energy: 3.731 (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: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1117.429743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.429743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.962397 (E_RNA) where: Base-Base interactions energy: -767.000 where: short stacking energy: -328.245 Base-Backbone interact. energy: 6.598 local terms energy: -357.561203 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -69.111 flat angles C4'-P-C4' energy: -76.565 flat angles P-C4'-P energy: -53.585 tors. eta vs tors. theta energy: -96.829 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1124.994405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.994405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.932387 (E_RNA) where: Base-Base interactions energy: -785.562 where: short stacking energy: -356.366 Base-Backbone interact. energy: -1.047 local terms energy: -339.323161 where: bonds (distance) C4'-P energy: -64.047 bonds (distance) P-C4' energy: -61.814 flat angles C4'-P-C4' energy: -66.267 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -98.950 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: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1095.685509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.685509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.395158 (E_RNA) where: Base-Base interactions energy: -757.412 where: short stacking energy: -318.992 Base-Backbone interact. energy: -1.366 local terms energy: -338.617380 where: bonds (distance) C4'-P energy: -65.105 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -49.163 tors. eta vs tors. theta energy: -94.032 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1049.052552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.052552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.647093 (E_RNA) where: Base-Base interactions energy: -724.945 where: short stacking energy: -309.444 Base-Backbone interact. energy: -2.195 local terms energy: -322.507437 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -73.402 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -89.823 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1013.480433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.480433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.365730 (E_RNA) where: Base-Base interactions energy: -703.898 where: short stacking energy: -302.058 Base-Backbone interact. energy: -0.458 local terms energy: -310.009534 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -60.095 flat angles C4'-P-C4' energy: -70.895 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -83.828 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -941.210631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.210631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.569480 (E_RNA) where: Base-Base interactions energy: -646.968 where: short stacking energy: -284.499 Base-Backbone interact. energy: 1.320 local terms energy: -296.921048 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -84.413 Dist. restrs. and SS energy: 1.359 (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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -886.902424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.902424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.554499 (E_RNA) where: Base-Base interactions energy: -627.716 where: short stacking energy: -276.599 Base-Backbone interact. energy: 1.202 local terms energy: -261.039981 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -68.409 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -838.409527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.409527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.499053 (E_RNA) where: Base-Base interactions energy: -593.578 where: short stacking energy: -248.865 Base-Backbone interact. energy: 0.838 local terms energy: -246.759013 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -70.372 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -829.267470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.267470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.537515 (E_RNA) where: Base-Base interactions energy: -547.734 where: short stacking energy: -239.598 Base-Backbone interact. energy: 0.304 local terms energy: -284.107319 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -78.644 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -749.981258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.981258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.429568 (E_RNA) where: Base-Base interactions energy: -506.967 where: short stacking energy: -218.521 Base-Backbone interact. energy: 0.915 local terms energy: -250.377564 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1123.270111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.270111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.988102 (E_RNA) where: Base-Base interactions energy: -786.277 where: short stacking energy: -328.635 Base-Backbone interact. energy: 0.047 local terms energy: -337.757991 where: bonds (distance) C4'-P energy: -59.429 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -68.747 flat angles P-C4'-P energy: -52.918 tors. eta vs tors. theta energy: -98.342 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: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1107.878631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.878631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.207415 (E_RNA) where: Base-Base interactions energy: -772.734 where: short stacking energy: -325.357 Base-Backbone interact. energy: 0.569 local terms energy: -336.042559 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -71.289 flat angles P-C4'-P energy: -57.116 tors. eta vs tors. theta energy: -89.029 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1057.157686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.157686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.029617 (E_RNA) where: Base-Base interactions energy: -738.865 where: short stacking energy: -304.402 Base-Backbone interact. energy: -0.692 local terms energy: -319.472723 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -67.179 flat angles C4'-P-C4' energy: -67.096 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -89.495 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1040.047551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.047551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.584604 (E_RNA) where: Base-Base interactions energy: -732.745 where: short stacking energy: -322.538 Base-Backbone interact. energy: -0.202 local terms energy: -307.636899 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -86.028 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -983.983342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.983342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.364003 (E_RNA) where: Base-Base interactions energy: -666.880 where: short stacking energy: -292.132 Base-Backbone interact. energy: -0.664 local terms energy: -317.819775 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -67.268 flat angles C4'-P-C4' energy: -71.027 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -80.571 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -922.974583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.974583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.066156 (E_RNA) where: Base-Base interactions energy: -673.718 where: short stacking energy: -269.933 Base-Backbone interact. energy: -2.045 local terms energy: -247.302960 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -61.991 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -68.123 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -887.517233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.517233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.317406 (E_RNA) where: Base-Base interactions energy: -615.550 where: short stacking energy: -258.088 Base-Backbone interact. energy: -0.993 local terms energy: -271.775023 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -68.124 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: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -866.266813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.266813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.262447 (E_RNA) where: Base-Base interactions energy: -600.381 where: short stacking energy: -233.841 Base-Backbone interact. energy: 0.220 local terms energy: -267.101801 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -61.306 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -770.906348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.906348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.587027 (E_RNA) where: Base-Base interactions energy: -540.031 where: short stacking energy: -234.877 Base-Backbone interact. energy: 0.467 local terms energy: -237.022507 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -54.408 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: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -768.881944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.881944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.612309 (E_RNA) where: Base-Base interactions energy: -524.405 where: short stacking energy: -234.603 Base-Backbone interact. energy: -1.835 local terms energy: -244.371969 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -64.758 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1121.622621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.622621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.959461 (E_RNA) where: Base-Base interactions energy: -776.657 where: short stacking energy: -336.778 Base-Backbone interact. energy: -1.783 local terms energy: -343.519461 where: bonds (distance) C4'-P energy: -69.448 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -68.047 flat angles P-C4'-P energy: -47.600 tors. eta vs tors. theta energy: -96.795 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1082.093373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.093373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.587034 (E_RNA) where: Base-Base interactions energy: -759.882 where: short stacking energy: -325.895 Base-Backbone interact. energy: -3.243 local terms energy: -319.461862 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -61.496 flat angles C4'-P-C4' energy: -66.282 flat angles P-C4'-P energy: -48.199 tors. eta vs tors. theta energy: -95.289 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1059.506332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.506332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.388723 (E_RNA) where: Base-Base interactions energy: -734.733 where: short stacking energy: -306.243 Base-Backbone interact. energy: -3.092 local terms energy: -323.563938 where: bonds (distance) C4'-P energy: -71.089 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -65.795 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -92.716 Dist. restrs. and SS energy: 1.882 (S_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: 423 Temperature: 1.050000 Total energy: -1035.800705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.800705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.202813 (E_RNA) where: Base-Base interactions energy: -742.468 where: short stacking energy: -308.600 Base-Backbone interact. energy: -0.581 local terms energy: -293.153374 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -84.572 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -963.421072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.421072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.789167 (E_RNA) where: Base-Base interactions energy: -653.215 where: short stacking energy: -285.455 Base-Backbone interact. energy: -1.061 local terms energy: -310.512959 where: bonds (distance) C4'-P energy: -63.172 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -43.002 tors. eta vs tors. theta energy: -88.051 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -927.357647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.357647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.096006 (E_RNA) where: Base-Base interactions energy: -636.595 where: short stacking energy: -266.141 Base-Backbone interact. energy: -0.098 local terms energy: -291.402215 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -73.615 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -900.637315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.637315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.688019 (E_RNA) where: Base-Base interactions energy: -606.852 where: short stacking energy: -270.968 Base-Backbone interact. energy: 0.207 local terms energy: -295.043471 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -60.815 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -75.649 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -866.007995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.007995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.468554 (E_RNA) where: Base-Base interactions energy: -619.625 where: short stacking energy: -251.210 Base-Backbone interact. energy: -1.416 local terms energy: -246.428273 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -67.391 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -776.518641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.518641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.878863 (E_RNA) where: Base-Base interactions energy: -528.535 where: short stacking energy: -228.133 Base-Backbone interact. energy: 0.371 local terms energy: -250.714813 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -61.337 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -58.362 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: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -791.525347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.525347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.980652 (E_RNA) where: Base-Base interactions energy: -543.184 where: short stacking energy: -242.768 Base-Backbone interact. energy: 0.424 local terms energy: -252.220345 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -64.061 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: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1118.281913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.281913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.738678 (E_RNA) where: Base-Base interactions energy: -775.838 where: short stacking energy: -335.935 Base-Backbone interact. energy: -1.290 local terms energy: -341.610872 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -75.465 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -95.508 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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1123.690816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.690816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.541950 (E_RNA) where: Base-Base interactions energy: -787.018 where: short stacking energy: -336.368 Base-Backbone interact. energy: -1.045 local terms energy: -336.478902 where: bonds (distance) C4'-P energy: -60.949 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -53.983 tors. eta vs tors. theta energy: -103.610 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: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1056.286190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.286190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.473600 (E_RNA) where: Base-Base interactions energy: -738.810 where: short stacking energy: -308.304 Base-Backbone interact. energy: 0.487 local terms energy: -320.150706 where: bonds (distance) C4'-P energy: -57.585 bonds (distance) P-C4' energy: -63.656 flat angles C4'-P-C4' energy: -62.639 flat angles P-C4'-P energy: -50.138 tors. eta vs tors. theta energy: -86.134 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1027.094883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.094883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.748931 (E_RNA) where: Base-Base interactions energy: -725.366 where: short stacking energy: -301.211 Base-Backbone interact. energy: 0.792 local terms energy: -303.174492 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -69.146 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -83.343 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -999.357938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.357938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.699454 (E_RNA) where: Base-Base interactions energy: -693.779 where: short stacking energy: -269.033 Base-Backbone interact. energy: -2.695 local terms energy: -305.224848 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -90.560 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -927.318583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.318583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.648500 (E_RNA) where: Base-Base interactions energy: -655.565 where: short stacking energy: -281.601 Base-Backbone interact. energy: -3.183 local terms energy: -268.899717 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -73.208 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -921.077107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.077107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.859395 (E_RNA) where: Base-Base interactions energy: -647.115 where: short stacking energy: -287.715 Base-Backbone interact. energy: 0.684 local terms energy: -275.428009 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -46.508 tors. eta vs tors. theta energy: -77.753 Dist. restrs. and SS energy: 0.782 (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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -900.568954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.568954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.334937 (E_RNA) where: Base-Base interactions energy: -648.461 where: short stacking energy: -273.036 Base-Backbone interact. energy: 0.113 local terms energy: -253.986683 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -64.396 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -804.051559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.051559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.301303 (E_RNA) where: Base-Base interactions energy: -556.880 where: short stacking energy: -240.933 Base-Backbone interact. energy: 0.942 local terms energy: -250.362955 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -73.918 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -743.269421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.269421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.304762 (E_RNA) where: Base-Base interactions energy: -511.807 where: short stacking energy: -210.496 Base-Backbone interact. energy: -1.260 local terms energy: -231.238528 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -56.709 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: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1109.854561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.854561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.541731 (E_RNA) where: Base-Base interactions energy: -797.151 where: short stacking energy: -336.449 Base-Backbone interact. energy: -2.543 local terms energy: -310.847719 where: bonds (distance) C4'-P energy: -59.265 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -68.918 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -93.099 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1098.065008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.065008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.695250 (E_RNA) where: Base-Base interactions energy: -745.919 where: short stacking energy: -328.482 Base-Backbone interact. energy: -3.207 local terms energy: -349.568993 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -68.878 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -100.242 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: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1071.933376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.933376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.786448 (E_RNA) where: Base-Base interactions energy: -751.463 where: short stacking energy: -321.279 Base-Backbone interact. energy: -0.974 local terms energy: -321.349504 where: bonds (distance) C4'-P energy: -66.659 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -65.556 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -90.156 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: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1006.062944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.062944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.536120 (E_RNA) where: Base-Base interactions energy: -709.688 where: short stacking energy: -301.040 Base-Backbone interact. energy: -0.971 local terms energy: -295.876449 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -83.972 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1005.327606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.327606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.591611 (E_RNA) where: Base-Base interactions energy: -712.572 where: short stacking energy: -312.565 Base-Backbone interact. energy: -1.013 local terms energy: -292.006931 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -84.777 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -941.445381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.445381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.089661 (E_RNA) where: Base-Base interactions energy: -658.579 where: short stacking energy: -274.967 Base-Backbone interact. energy: -0.552 local terms energy: -282.958958 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -73.223 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -876.962889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.962889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.498395 (E_RNA) where: Base-Base interactions energy: -607.104 where: short stacking energy: -253.022 Base-Backbone interact. energy: -0.816 local terms energy: -269.578457 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -62.258 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -67.678 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: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -889.552215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.552215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.508051 (E_RNA) where: Base-Base interactions energy: -644.940 where: short stacking energy: -263.092 Base-Backbone interact. energy: -0.468 local terms energy: -245.100061 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -827.377276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.377276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.924543 (E_RNA) where: Base-Base interactions energy: -581.186 where: short stacking energy: -243.469 Base-Backbone interact. energy: -2.152 local terms energy: -247.586747 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -60.482 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: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -783.495215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.495215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.079733 (E_RNA) where: Base-Base interactions energy: -552.593 where: short stacking energy: -230.002 Base-Backbone interact. energy: 4.282 local terms energy: -235.768362 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -44.308 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1119.344481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.344481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.995529 (E_RNA) where: Base-Base interactions energy: -778.558 where: short stacking energy: -326.360 Base-Backbone interact. energy: -2.540 local terms energy: -338.897410 where: bonds (distance) C4'-P energy: -56.447 bonds (distance) P-C4' energy: -62.727 flat angles C4'-P-C4' energy: -75.361 flat angles P-C4'-P energy: -51.213 tors. eta vs tors. theta energy: -93.149 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: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1091.323274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.323274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.535038 (E_RNA) where: Base-Base interactions energy: -772.462 where: short stacking energy: -329.103 Base-Backbone interact. energy: 2.318 local terms energy: -321.391450 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -68.160 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -89.321 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1050.489817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.489817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.545119 (E_RNA) where: Base-Base interactions energy: -755.705 where: short stacking energy: -310.408 Base-Backbone interact. energy: 2.554 local terms energy: -299.393237 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -67.876 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -79.463 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: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1032.905472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.905472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.778393 (E_RNA) where: Base-Base interactions energy: -713.188 where: short stacking energy: -298.212 Base-Backbone interact. energy: -2.164 local terms energy: -318.426210 where: bonds (distance) C4'-P energy: -60.182 bonds (distance) P-C4' energy: -65.527 flat angles C4'-P-C4' energy: -66.282 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -84.348 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: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1037.438700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.438700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.210794 (E_RNA) where: Base-Base interactions energy: -723.755 where: short stacking energy: -310.726 Base-Backbone interact. energy: -0.229 local terms energy: -314.226769 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -72.747 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -88.707 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: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -945.320056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.320056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.827273 (E_RNA) where: Base-Base interactions energy: -657.652 where: short stacking energy: -281.877 Base-Backbone interact. energy: -1.164 local terms energy: -287.011307 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -58.973 flat angles C4'-P-C4' energy: -64.500 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -74.153 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: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -900.901302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.901302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.864409 (E_RNA) where: Base-Base interactions energy: -636.430 where: short stacking energy: -270.472 Base-Backbone interact. energy: -1.632 local terms energy: -263.802234 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -75.256 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -819.445004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.445004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.540819 (E_RNA) where: Base-Base interactions energy: -562.637 where: short stacking energy: -231.351 Base-Backbone interact. energy: -1.242 local terms energy: -258.661244 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -53.712 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -783.382993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.382993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.340478 (E_RNA) where: Base-Base interactions energy: -538.478 where: short stacking energy: -233.592 Base-Backbone interact. energy: 0.081 local terms energy: -254.944084 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -61.389 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: 9.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -797.536758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.536758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.852988 (E_RNA) where: Base-Base interactions energy: -552.827 where: short stacking energy: -236.684 Base-Backbone interact. energy: 0.474 local terms energy: -247.500043 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -60.665 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: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1115.084598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.084598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.671002 (E_RNA) where: Base-Base interactions energy: -775.775 where: short stacking energy: -333.602 Base-Backbone interact. energy: -2.500 local terms energy: -337.396908 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -59.773 flat angles C4'-P-C4' energy: -71.744 flat angles P-C4'-P energy: -54.739 tors. eta vs tors. theta energy: -92.247 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: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1119.536535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.536535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.286402 (E_RNA) where: Base-Base interactions energy: -779.996 where: short stacking energy: -340.173 Base-Backbone interact. energy: 3.597 local terms energy: -343.888278 where: bonds (distance) C4'-P energy: -64.476 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -72.253 flat angles P-C4'-P energy: -51.136 tors. eta vs tors. theta energy: -90.174 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: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1056.833582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.833582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.959591 (E_RNA) where: Base-Base interactions energy: -739.723 where: short stacking energy: -315.586 Base-Backbone interact. energy: 1.727 local terms energy: -320.964057 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -48.495 tors. eta vs tors. theta energy: -93.807 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -994.314864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.314864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.178453 (E_RNA) where: Base-Base interactions energy: -701.222 where: short stacking energy: -286.632 Base-Backbone interact. energy: -2.145 local terms energy: -291.811415 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -82.653 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: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1003.565484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.565484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.008047 (E_RNA) where: Base-Base interactions energy: -696.759 where: short stacking energy: -289.833 Base-Backbone interact. energy: -1.476 local terms energy: -305.772627 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -66.418 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -82.163 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: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -988.764887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.764887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.808518 (E_RNA) where: Base-Base interactions energy: -695.864 where: short stacking energy: -298.032 Base-Backbone interact. energy: -1.577 local terms energy: -292.366885 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -64.091 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -82.854 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -905.888408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.888408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.273177 (E_RNA) where: Base-Base interactions energy: -646.531 where: short stacking energy: -247.680 Base-Backbone interact. energy: -2.646 local terms energy: -258.096015 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -65.437 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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -846.293026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.293026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.782434 (E_RNA) where: Base-Base interactions energy: -583.000 where: short stacking energy: -248.574 Base-Backbone interact. energy: 0.304 local terms energy: -264.086475 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -66.763 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -823.639243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.639243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.399591 (E_RNA) where: Base-Base interactions energy: -565.987 where: short stacking energy: -234.379 Base-Backbone interact. energy: 1.944 local terms energy: -260.356420 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -75.817 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: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -792.529907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.529907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.470419 (E_RNA) where: Base-Base interactions energy: -552.052 where: short stacking energy: -226.677 Base-Backbone interact. energy: 0.908 local terms energy: -242.326484 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -58.051 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1128.720898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.720898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.861843 (E_RNA) where: Base-Base interactions energy: -798.678 where: short stacking energy: -346.248 Base-Backbone interact. energy: 0.626 local terms energy: -330.810425 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -57.966 flat angles C4'-P-C4' energy: -70.390 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -95.071 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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1083.979526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.979526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.237643 (E_RNA) where: Base-Base interactions energy: -760.977 where: short stacking energy: -313.602 Base-Backbone interact. energy: -0.556 local terms energy: -322.704611 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -63.579 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -89.294 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: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1029.602838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.602838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.627918 (E_RNA) where: Base-Base interactions energy: -709.580 where: short stacking energy: -302.570 Base-Backbone interact. energy: 0.678 local terms energy: -321.725781 where: bonds (distance) C4'-P energy: -62.349 bonds (distance) P-C4' energy: -66.388 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -48.674 tors. eta vs tors. theta energy: -82.066 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1041.579752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.579752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.086827 (E_RNA) where: Base-Base interactions energy: -734.876 where: short stacking energy: -309.694 Base-Backbone interact. energy: -1.173 local terms energy: -308.037449 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -61.779 flat angles C4'-P-C4' energy: -64.157 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -85.384 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: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -992.294601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.294601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.081433 (E_RNA) where: Base-Base interactions energy: -695.126 where: short stacking energy: -297.898 Base-Backbone interact. energy: 0.477 local terms energy: -298.432419 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -61.689 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -80.356 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -992.567604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.567604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.079191 (E_RNA) where: Base-Base interactions energy: -696.332 where: short stacking energy: -292.638 Base-Backbone interact. energy: 1.961 local terms energy: -298.707456 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -79.546 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -954.088473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.088473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.687555 (E_RNA) where: Base-Base interactions energy: -682.341 where: short stacking energy: -286.317 Base-Backbone interact. energy: -1.158 local terms energy: -271.189327 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -76.188 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: 428 Temperature: 1.250000 Total energy: -841.973726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.973726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.172620 (E_RNA) where: Base-Base interactions energy: -583.540 where: short stacking energy: -262.700 Base-Backbone interact. energy: -1.084 local terms energy: -259.548415 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -74.440 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -827.308585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.308585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.603363 (E_RNA) where: Base-Base interactions energy: -575.484 where: short stacking energy: -254.032 Base-Backbone interact. energy: -0.165 local terms energy: -251.954670 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -780.754213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.754213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.891184 (E_RNA) where: Base-Base interactions energy: -545.430 where: short stacking energy: -238.038 Base-Backbone interact. energy: -0.801 local terms energy: -236.659630 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -56.239 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: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1117.721711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.721711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.710655 (E_RNA) where: Base-Base interactions energy: -781.862 where: short stacking energy: -328.996 Base-Backbone interact. energy: -1.901 local terms energy: -334.947288 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -60.874 flat angles C4'-P-C4' energy: -71.221 flat angles P-C4'-P energy: -52.443 tors. eta vs tors. theta energy: -93.332 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1057.058999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.058999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.550357 (E_RNA) where: Base-Base interactions energy: -735.489 where: short stacking energy: -308.078 Base-Backbone interact. energy: -1.295 local terms energy: -320.765867 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -74.560 flat angles P-C4'-P energy: -45.798 tors. eta vs tors. theta energy: -88.220 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1059.331695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.331695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.515032 (E_RNA) where: Base-Base interactions energy: -731.507 where: short stacking energy: -307.855 Base-Backbone interact. energy: -1.117 local terms energy: -326.891360 where: bonds (distance) C4'-P energy: -65.192 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -62.776 flat angles P-C4'-P energy: -53.323 tors. eta vs tors. theta energy: -84.915 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1020.641924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.641924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.683616 (E_RNA) where: Base-Base interactions energy: -715.944 where: short stacking energy: -321.836 Base-Backbone interact. energy: -0.611 local terms energy: -305.128098 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -60.907 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -86.740 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1009.277805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.277805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.474721 (E_RNA) where: Base-Base interactions energy: -725.003 where: short stacking energy: -307.464 Base-Backbone interact. energy: 0.669 local terms energy: -288.140919 where: bonds (distance) C4'-P energy: -55.500 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -85.770 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -952.749849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.749849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.476453 (E_RNA) where: Base-Base interactions energy: -672.501 where: short stacking energy: -272.455 Base-Backbone interact. energy: -3.815 local terms energy: -277.160167 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -80.728 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: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -972.822817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.822817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.279086 (E_RNA) where: Base-Base interactions energy: -690.354 where: short stacking energy: -280.500 Base-Backbone interact. energy: -2.201 local terms energy: -280.723836 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -66.684 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -78.306 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -842.735700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.735700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.673376 (E_RNA) where: Base-Base interactions energy: -605.073 where: short stacking energy: -238.123 Base-Backbone interact. energy: -0.075 local terms energy: -243.525393 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -837.947282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.947282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.753432 (E_RNA) where: Base-Base interactions energy: -600.815 where: short stacking energy: -256.454 Base-Backbone interact. energy: 5.555 local terms energy: -243.493698 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -70.514 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -756.294989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.294989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.170784 (E_RNA) where: Base-Base interactions energy: -539.903 where: short stacking energy: -215.664 Base-Backbone interact. energy: -0.867 local terms energy: -216.399859 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -48.637 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: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1112.552686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.552686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.276527 (E_RNA) where: Base-Base interactions energy: -792.112 where: short stacking energy: -346.907 Base-Backbone interact. energy: -0.076 local terms energy: -321.088025 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -59.109 flat angles C4'-P-C4' energy: -64.258 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -90.190 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: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1118.973445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.973445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.846581 (E_RNA) where: Base-Base interactions energy: -778.042 where: short stacking energy: -331.166 Base-Backbone interact. energy: -2.013 local terms energy: -339.792093 where: bonds (distance) C4'-P energy: -68.737 bonds (distance) P-C4' energy: -64.520 flat angles C4'-P-C4' energy: -68.882 flat angles P-C4'-P energy: -44.757 tors. eta vs tors. theta energy: -92.895 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: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1038.738267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.738267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.113963 (E_RNA) where: Base-Base interactions energy: -724.079 where: short stacking energy: -301.400 Base-Backbone interact. energy: -1.428 local terms energy: -313.606856 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -61.694 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -84.864 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1047.778999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.778999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.255623 (E_RNA) where: Base-Base interactions energy: -748.985 where: short stacking energy: -311.278 Base-Backbone interact. energy: 0.130 local terms energy: -299.401493 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -48.352 tors. eta vs tors. theta energy: -83.474 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: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1011.280486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.280486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.730095 (E_RNA) where: Base-Base interactions energy: -712.782 where: short stacking energy: -299.025 Base-Backbone interact. energy: 2.740 local terms energy: -303.687293 where: bonds (distance) C4'-P energy: -65.147 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -46.511 tors. eta vs tors. theta energy: -82.558 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -984.925285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.925285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.952462 (E_RNA) where: Base-Base interactions energy: -689.660 where: short stacking energy: -294.024 Base-Backbone interact. energy: -2.649 local terms energy: -293.644254 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -54.400 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -82.997 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -953.351494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.351494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.940012 (E_RNA) where: Base-Base interactions energy: -688.518 where: short stacking energy: -280.893 Base-Backbone interact. energy: -1.194 local terms energy: -264.228145 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -77.996 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: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -844.625097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.625097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.601784 (E_RNA) where: Base-Base interactions energy: -594.147 where: short stacking energy: -237.709 Base-Backbone interact. energy: -2.537 local terms energy: -253.917170 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -829.800065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.800065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.275694 (E_RNA) where: Base-Base interactions energy: -587.659 where: short stacking energy: -259.748 Base-Backbone interact. energy: -2.723 local terms energy: -247.894443 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -778.345343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.345343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.612948 (E_RNA) where: Base-Base interactions energy: -533.883 where: short stacking energy: -232.671 Base-Backbone interact. energy: -0.405 local terms energy: -250.324850 where: bonds (distance) C4'-P energy: -58.380 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -63.339 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1117.218030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.218030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.590704 (E_RNA) where: Base-Base interactions energy: -790.443 where: short stacking energy: -330.560 Base-Backbone interact. energy: -1.166 local terms energy: -326.981106 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -66.943 flat angles C4'-P-C4' energy: -71.422 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -90.646 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: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1107.932588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.932588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.033227 (E_RNA) where: Base-Base interactions energy: -772.870 where: short stacking energy: -332.003 Base-Backbone interact. energy: 1.151 local terms energy: -336.313903 where: bonds (distance) C4'-P energy: -67.048 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -87.393 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1089.647526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.647526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.212933 (E_RNA) where: Base-Base interactions energy: -759.885 where: short stacking energy: -316.934 Base-Backbone interact. energy: -2.393 local terms energy: -327.934624 where: bonds (distance) C4'-P energy: -66.500 bonds (distance) P-C4' energy: -65.618 flat angles C4'-P-C4' energy: -64.365 flat angles P-C4'-P energy: -44.517 tors. eta vs tors. theta energy: -86.934 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: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1039.265578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.265578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.502474 (E_RNA) where: Base-Base interactions energy: -738.841 where: short stacking energy: -313.929 Base-Backbone interact. energy: 0.188 local terms energy: -301.849806 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -90.545 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1041.441471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.441471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.029826 (E_RNA) where: Base-Base interactions energy: -731.394 where: short stacking energy: -327.282 Base-Backbone interact. energy: 1.524 local terms energy: -314.160396 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -63.858 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -92.198 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: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -961.660934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.660934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.432275 (E_RNA) where: Base-Base interactions energy: -682.391 where: short stacking energy: -286.940 Base-Backbone interact. energy: -0.549 local terms energy: -279.491663 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -79.872 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: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -964.509508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.509508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.493425 (E_RNA) where: Base-Base interactions energy: -684.938 where: short stacking energy: -294.848 Base-Backbone interact. energy: -0.691 local terms energy: -279.864633 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -65.364 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -78.731 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -841.200637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.200637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.436967 (E_RNA) where: Base-Base interactions energy: -579.947 where: short stacking energy: -244.847 Base-Backbone interact. energy: 2.552 local terms energy: -265.042232 where: bonds (distance) C4'-P energy: -59.506 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -60.303 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: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -846.944681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.944681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.573919 (E_RNA) where: Base-Base interactions energy: -600.813 where: short stacking energy: -240.122 Base-Backbone interact. energy: -0.990 local terms energy: -250.770347 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -791.293542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.293542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.307935 (E_RNA) where: Base-Base interactions energy: -553.869 where: short stacking energy: -226.627 Base-Backbone interact. energy: -2.031 local terms energy: -236.407807 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 1.014 (S_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: -1113.430329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.430329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.537543 (E_RNA) where: Base-Base interactions energy: -783.009 where: short stacking energy: -336.779 Base-Backbone interact. energy: -1.059 local terms energy: -330.469954 where: bonds (distance) C4'-P energy: -61.873 bonds (distance) P-C4' energy: -69.276 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -91.727 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1107.320712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.320712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.222383 (E_RNA) where: Base-Base interactions energy: -784.697 where: short stacking energy: -354.702 Base-Backbone interact. energy: 1.896 local terms energy: -325.421372 where: bonds (distance) C4'-P energy: -58.970 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -68.626 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -100.202 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: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1060.488214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.488214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.920475 (E_RNA) where: Base-Base interactions energy: -749.097 where: short stacking energy: -324.502 Base-Backbone interact. energy: -0.877 local terms energy: -310.947251 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -68.988 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -94.322 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1068.488810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.488810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.830382 (E_RNA) where: Base-Base interactions energy: -737.136 where: short stacking energy: -331.409 Base-Backbone interact. energy: -1.294 local terms energy: -330.399773 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -66.684 flat angles C4'-P-C4' energy: -66.718 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -94.849 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: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -978.569454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.569454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.833024 (E_RNA) where: Base-Base interactions energy: -680.991 where: short stacking energy: -291.209 Base-Backbone interact. energy: -1.504 local terms energy: -296.338312 where: bonds (distance) C4'-P energy: -54.786 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -61.482 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -79.230 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -949.785279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.785279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.796664 (E_RNA) where: Base-Base interactions energy: -672.858 where: short stacking energy: -269.715 Base-Backbone interact. energy: 0.447 local terms energy: -279.385316 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -62.790 flat angles P-C4'-P energy: -47.935 tors. eta vs tors. theta energy: -71.190 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -957.474128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.474128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.844501 (E_RNA) where: Base-Base interactions energy: -668.833 where: short stacking energy: -281.031 Base-Backbone interact. energy: -2.986 local terms energy: -286.025037 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -821.925184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.925184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.245027 (E_RNA) where: Base-Base interactions energy: -555.724 where: short stacking energy: -237.233 Base-Backbone interact. energy: -1.599 local terms energy: -265.922935 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -60.544 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -827.035175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.035175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.965074 (E_RNA) where: Base-Base interactions energy: -594.164 where: short stacking energy: -249.641 Base-Backbone interact. energy: -2.352 local terms energy: -235.449306 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -803.993485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.993485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.836206 (E_RNA) where: Base-Base interactions energy: -564.451 where: short stacking energy: -232.259 Base-Backbone interact. energy: 4.681 local terms energy: -245.067154 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -56.466 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1113.965260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.965260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.623730 (E_RNA) where: Base-Base interactions energy: -772.625 where: short stacking energy: -341.787 Base-Backbone interact. energy: -1.113 local terms energy: -340.884926 where: bonds (distance) C4'-P energy: -63.556 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -67.715 flat angles P-C4'-P energy: -54.234 tors. eta vs tors. theta energy: -93.734 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1101.722953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.722953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.281429 (E_RNA) where: Base-Base interactions energy: -767.386 where: short stacking energy: -326.105 Base-Backbone interact. energy: -1.376 local terms energy: -333.519634 where: bonds (distance) C4'-P energy: -61.396 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -68.805 flat angles P-C4'-P energy: -53.255 tors. eta vs tors. theta energy: -91.543 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: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1059.443321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.443321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.734008 (E_RNA) where: Base-Base interactions energy: -736.722 where: short stacking energy: -317.203 Base-Backbone interact. energy: -1.338 local terms energy: -322.673689 where: bonds (distance) C4'-P energy: -68.012 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -65.548 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -91.926 Dist. restrs. and SS energy: 1.291 (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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1013.511879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.511879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.019218 (E_RNA) where: Base-Base interactions energy: -716.244 where: short stacking energy: -304.563 Base-Backbone interact. energy: -3.818 local terms energy: -293.956969 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -57.250 flat angles C4'-P-C4' energy: -63.412 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -90.500 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: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -996.518249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.518249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.976225 (E_RNA) where: Base-Base interactions energy: -710.906 where: short stacking energy: -291.961 Base-Backbone interact. energy: 0.486 local terms energy: -289.555797 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -80.247 Dist. restrs. and SS energy: 3.458 (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: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -964.069507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.069507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.742756 (E_RNA) where: Base-Base interactions energy: -684.675 where: short stacking energy: -294.399 Base-Backbone interact. energy: -0.618 local terms energy: -280.449250 where: bonds (distance) C4'-P energy: -54.776 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -85.783 Dist. restrs. and SS energy: 1.673 (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: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -922.997463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.997463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.628776 (E_RNA) where: Base-Base interactions energy: -667.470 where: short stacking energy: -274.819 Base-Backbone interact. energy: -2.024 local terms energy: -254.135239 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -69.213 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -837.895799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.895799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.883463 (E_RNA) where: Base-Base interactions energy: -552.362 where: short stacking energy: -247.463 Base-Backbone interact. energy: 1.322 local terms energy: -288.843222 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -79.016 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: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -834.871829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.871829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.603609 (E_RNA) where: Base-Base interactions energy: -590.384 where: short stacking energy: -242.821 Base-Backbone interact. energy: -0.849 local terms energy: -252.371265 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -60.692 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -771.778593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.778593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.172862 (E_RNA) where: Base-Base interactions energy: -516.362 where: short stacking energy: -219.639 Base-Backbone interact. energy: -0.898 local terms energy: -255.912991 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -53.162 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1099.719478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.719478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.542959 (E_RNA) where: Base-Base interactions energy: -775.639 where: short stacking energy: -323.937 Base-Backbone interact. energy: -1.964 local terms energy: -324.940272 where: bonds (distance) C4'-P energy: -59.008 bonds (distance) P-C4' energy: -70.120 flat angles C4'-P-C4' energy: -64.405 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -85.498 Dist. restrs. and SS energy: 2.823 (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: 434 Temperature: 0.950000 Total energy: -1103.398205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.398205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.032785 (E_RNA) where: Base-Base interactions energy: -767.027 where: short stacking energy: -337.626 Base-Backbone interact. energy: -1.022 local terms energy: -335.984652 where: bonds (distance) C4'-P energy: -64.310 bonds (distance) P-C4' energy: -59.490 flat angles C4'-P-C4' energy: -75.802 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -92.166 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: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1069.783248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.783248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.328353 (E_RNA) where: Base-Base interactions energy: -760.521 where: short stacking energy: -318.537 Base-Backbone interact. energy: 0.801 local terms energy: -310.608358 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -66.178 flat angles P-C4'-P energy: -50.337 tors. eta vs tors. theta energy: -89.833 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1010.416043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.416043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.696632 (E_RNA) where: Base-Base interactions energy: -702.888 where: short stacking energy: -292.770 Base-Backbone interact. energy: 2.493 local terms energy: -310.301448 where: bonds (distance) C4'-P energy: -61.858 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -65.084 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -77.038 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -962.016002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.016002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.326687 (E_RNA) where: Base-Base interactions energy: -669.369 where: short stacking energy: -277.916 Base-Backbone interact. energy: 1.741 local terms energy: -295.698891 where: bonds (distance) C4'-P energy: -56.883 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -65.426 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -83.568 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: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -976.436635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.436635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.926392 (E_RNA) where: Base-Base interactions energy: -690.774 where: short stacking energy: -295.093 Base-Backbone interact. energy: -2.147 local terms energy: -289.005811 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -65.107 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -86.900 Dist. restrs. and SS energy: 5.490 (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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -869.829548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.829548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.149346 (E_RNA) where: Base-Base interactions energy: -595.635 where: short stacking energy: -251.337 Base-Backbone interact. energy: -1.158 local terms energy: -274.356881 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -68.656 Dist. restrs. and SS energy: 1.320 (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: 434 Temperature: 1.250000 Total energy: -906.018690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.018690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.057657 (E_RNA) where: Base-Base interactions energy: -633.006 where: short stacking energy: -257.846 Base-Backbone interact. energy: -2.063 local terms energy: -272.988374 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -64.220 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -74.950 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -805.107087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.107087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.622046 (E_RNA) where: Base-Base interactions energy: -548.354 where: short stacking energy: -229.848 Base-Backbone interact. energy: 3.966 local terms energy: -261.233869 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -789.116329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.116329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.064766 (E_RNA) where: Base-Base interactions energy: -546.230 where: short stacking energy: -232.635 Base-Backbone interact. energy: -1.972 local terms energy: -241.863365 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -69.063 Dist. restrs. and SS energy: 0.948 (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: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1102.455002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.455002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.387656 (E_RNA) where: Base-Base interactions energy: -783.188 where: short stacking energy: -327.217 Base-Backbone interact. energy: 0.791 local terms energy: -321.990216 where: bonds (distance) C4'-P energy: -63.566 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -69.542 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -87.726 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1090.973667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.973667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.754060 (E_RNA) where: Base-Base interactions energy: -775.204 where: short stacking energy: -326.736 Base-Backbone interact. energy: -1.882 local terms energy: -314.668298 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -59.310 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -93.988 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: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1096.773938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.773938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.942012 (E_RNA) where: Base-Base interactions energy: -780.772 where: short stacking energy: -331.266 Base-Backbone interact. energy: 5.774 local terms energy: -322.944518 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -62.748 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -48.684 tors. eta vs tors. theta energy: -95.999 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: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1055.123283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.123283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.100901 (E_RNA) where: Base-Base interactions energy: -742.592 where: short stacking energy: -338.862 Base-Backbone interact. energy: -0.912 local terms energy: -312.596307 where: bonds (distance) C4'-P energy: -62.208 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -93.118 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: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -996.361449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.361449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.570504 (E_RNA) where: Base-Base interactions energy: -704.161 where: short stacking energy: -271.604 Base-Backbone interact. energy: -1.044 local terms energy: -293.365241 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -65.573 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -79.901 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -972.377174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.377174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.635054 (E_RNA) where: Base-Base interactions energy: -690.269 where: short stacking energy: -277.723 Base-Backbone interact. energy: -0.367 local terms energy: -285.999015 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -59.795 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -82.243 Dist. restrs. and SS energy: 4.258 (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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -854.303327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.303327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.297991 (E_RNA) where: Base-Base interactions energy: -590.345 where: short stacking energy: -249.620 Base-Backbone interact. energy: -0.053 local terms energy: -264.900147 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -51.996 tors. eta vs tors. theta energy: -52.660 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -909.914790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.914790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.895318 (E_RNA) where: Base-Base interactions energy: -642.869 where: short stacking energy: -267.124 Base-Backbone interact. energy: -1.784 local terms energy: -266.242272 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -62.914 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -73.824 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -798.504175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.504175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.628672 (E_RNA) where: Base-Base interactions energy: -557.925 where: short stacking energy: -243.873 Base-Backbone interact. energy: -1.070 local terms energy: -241.633924 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -59.601 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -759.159268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.159268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.093558 (E_RNA) where: Base-Base interactions energy: -514.470 where: short stacking energy: -217.991 Base-Backbone interact. energy: -1.828 local terms energy: -245.794702 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -61.935 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1106.773538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.773538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.094810 (E_RNA) where: Base-Base interactions energy: -781.919 where: short stacking energy: -334.461 Base-Backbone interact. energy: 0.596 local terms energy: -325.771611 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -67.530 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -89.768 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: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1088.839700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.839700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.101882 (E_RNA) where: Base-Base interactions energy: -755.951 where: short stacking energy: -317.071 Base-Backbone interact. energy: -1.530 local terms energy: -331.620066 where: bonds (distance) C4'-P energy: -60.502 bonds (distance) P-C4' energy: -66.817 flat angles C4'-P-C4' energy: -70.379 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -89.396 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1118.843962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.843962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.019218 (E_RNA) where: Base-Base interactions energy: -774.211 where: short stacking energy: -319.443 Base-Backbone interact. energy: 1.361 local terms energy: -346.169142 where: bonds (distance) C4'-P energy: -56.872 bonds (distance) P-C4' energy: -74.702 flat angles C4'-P-C4' energy: -63.057 flat angles P-C4'-P energy: -54.337 tors. eta vs tors. theta energy: -97.201 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1047.183094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.183094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.486255 (E_RNA) where: Base-Base interactions energy: -732.423 where: short stacking energy: -309.327 Base-Backbone interact. energy: -1.657 local terms energy: -313.405777 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -89.872 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1032.605004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.605004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.852732 (E_RNA) where: Base-Base interactions energy: -727.491 where: short stacking energy: -316.343 Base-Backbone interact. energy: -0.974 local terms energy: -305.387629 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -59.664 flat angles C4'-P-C4' energy: -66.754 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -84.079 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: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -986.145816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.145816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.075812 (E_RNA) where: Base-Base interactions energy: -703.431 where: short stacking energy: -297.394 Base-Backbone interact. energy: -0.868 local terms energy: -286.777089 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -79.846 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -936.713840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.713840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.716189 (E_RNA) where: Base-Base interactions energy: -649.966 where: short stacking energy: -279.545 Base-Backbone interact. energy: 4.739 local terms energy: -292.489858 where: bonds (distance) C4'-P energy: -66.024 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -78.744 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -832.005816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.005816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.904162 (E_RNA) where: Base-Base interactions energy: -578.128 where: short stacking energy: -254.316 Base-Backbone interact. energy: 1.195 local terms energy: -256.970678 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -66.469 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -796.207880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.207880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.973145 (E_RNA) where: Base-Base interactions energy: -569.122 where: short stacking energy: -240.875 Base-Backbone interact. energy: 0.067 local terms energy: -229.917813 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -58.367 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -59.369 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -800.521462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.521462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.482848 (E_RNA) where: Base-Base interactions energy: -556.274 where: short stacking energy: -248.776 Base-Backbone interact. energy: -1.840 local terms energy: -245.369024 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1101.990638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.990638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.154997 (E_RNA) where: Base-Base interactions energy: -768.855 where: short stacking energy: -325.806 Base-Backbone interact. energy: 0.184 local terms energy: -333.483963 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -52.405 tors. eta vs tors. theta energy: -94.625 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1114.459912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.459912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.766011 (E_RNA) where: Base-Base interactions energy: -781.007 where: short stacking energy: -317.637 Base-Backbone interact. energy: 2.180 local terms energy: -335.938262 where: bonds (distance) C4'-P energy: -61.506 bonds (distance) P-C4' energy: -66.859 flat angles C4'-P-C4' energy: -63.154 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -98.606 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1070.507598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.507598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.045664 (E_RNA) where: Base-Base interactions energy: -770.976 where: short stacking energy: -312.969 Base-Backbone interact. energy: -1.977 local terms energy: -298.093270 where: bonds (distance) C4'-P energy: -57.746 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -66.326 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -83.475 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1024.444185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.444185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.419319 (E_RNA) where: Base-Base interactions energy: -712.227 where: short stacking energy: -300.870 Base-Backbone interact. energy: -1.540 local terms energy: -311.652040 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -69.951 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -79.600 Dist. restrs. and SS energy: 0.975 (S_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: 437 Temperature: 1.100000 Total energy: -1004.508100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.508100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.730255 (E_RNA) where: Base-Base interactions energy: -699.768 where: short stacking energy: -316.121 Base-Backbone interact. energy: -1.730 local terms energy: -303.231635 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -93.736 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -987.168304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.168304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.740816 (E_RNA) where: Base-Base interactions energy: -684.610 where: short stacking energy: -283.514 Base-Backbone interact. energy: 4.919 local terms energy: -311.049224 where: bonds (distance) C4'-P energy: -62.750 bonds (distance) P-C4' energy: -59.392 flat angles C4'-P-C4' energy: -67.252 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -85.532 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -965.250522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.250522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.992357 (E_RNA) where: Base-Base interactions energy: -690.537 where: short stacking energy: -290.353 Base-Backbone interact. energy: -2.390 local terms energy: -273.065654 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -81.583 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: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -820.380335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.380335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.308336 (E_RNA) where: Base-Base interactions energy: -581.299 where: short stacking energy: -253.322 Base-Backbone interact. energy: -0.354 local terms energy: -240.655462 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -65.823 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: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -823.106078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.106078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.779618 (E_RNA) where: Base-Base interactions energy: -566.139 where: short stacking energy: -232.431 Base-Backbone interact. energy: -0.321 local terms energy: -263.319738 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -812.767186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.767186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.774644 (E_RNA) where: Base-Base interactions energy: -585.171 where: short stacking energy: -243.536 Base-Backbone interact. energy: 1.856 local terms energy: -230.459693 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -74.133 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: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1131.971772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.971772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.267939 (E_RNA) where: Base-Base interactions energy: -800.801 where: short stacking energy: -326.916 Base-Backbone interact. energy: -3.027 local terms energy: -328.439185 where: bonds (distance) C4'-P energy: -63.942 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -103.047 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1106.784863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.784863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.110313 (E_RNA) where: Base-Base interactions energy: -753.038 where: short stacking energy: -322.238 Base-Backbone interact. energy: 1.208 local terms energy: -355.280414 where: bonds (distance) C4'-P energy: -66.176 bonds (distance) P-C4' energy: -73.262 flat angles C4'-P-C4' energy: -69.794 flat angles P-C4'-P energy: -55.478 tors. eta vs tors. theta energy: -90.570 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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1071.660417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.660417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.445323 (E_RNA) where: Base-Base interactions energy: -771.360 where: short stacking energy: -320.712 Base-Backbone interact. energy: -0.133 local terms energy: -300.951660 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -66.159 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -86.377 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: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1030.376307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.376307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.796064 (E_RNA) where: Base-Base interactions energy: -724.120 where: short stacking energy: -305.748 Base-Backbone interact. energy: 1.983 local terms energy: -308.658264 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -62.526 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -86.145 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: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -988.121829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.121829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.728614 (E_RNA) where: Base-Base interactions energy: -692.006 where: short stacking energy: -291.698 Base-Backbone interact. energy: -1.964 local terms energy: -294.757732 where: bonds (distance) C4'-P energy: -64.796 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -64.939 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -70.279 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: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -976.156043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.156043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.021061 (E_RNA) where: Base-Base interactions energy: -692.023 where: short stacking energy: -277.743 Base-Backbone interact. energy: -0.451 local terms energy: -284.546357 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -81.935 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -932.742582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.742582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.333909 (E_RNA) where: Base-Base interactions energy: -663.717 where: short stacking energy: -281.971 Base-Backbone interact. energy: -2.317 local terms energy: -270.299048 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -68.017 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -77.751 Dist. restrs. and SS energy: 3.591 (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: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -814.521159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.521159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.073532 (E_RNA) where: Base-Base interactions energy: -564.033 where: short stacking energy: -234.422 Base-Backbone interact. energy: -0.931 local terms energy: -252.109714 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -63.598 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -62.874 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: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -810.035623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.035623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.954160 (E_RNA) where: Base-Base interactions energy: -570.755 where: short stacking energy: -238.411 Base-Backbone interact. energy: 0.870 local terms energy: -242.069857 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -64.578 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -798.828444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.828444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.562240 (E_RNA) where: Base-Base interactions energy: -567.225 where: short stacking energy: -231.031 Base-Backbone interact. energy: -0.179 local terms energy: -232.158501 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -66.046 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: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1137.000584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.000584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.923116 (E_RNA) where: Base-Base interactions energy: -796.281 where: short stacking energy: -339.320 Base-Backbone interact. energy: -3.224 local terms energy: -338.418339 where: bonds (distance) C4'-P energy: -59.140 bonds (distance) P-C4' energy: -67.049 flat angles C4'-P-C4' energy: -70.125 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -98.176 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: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1127.217736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.217736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.833115 (E_RNA) where: Base-Base interactions energy: -791.045 where: short stacking energy: -341.557 Base-Backbone interact. energy: -1.699 local terms energy: -335.088507 where: bonds (distance) C4'-P energy: -63.254 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -71.975 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -91.124 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1057.669670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.669670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.306057 (E_RNA) where: Base-Base interactions energy: -738.510 where: short stacking energy: -317.865 Base-Backbone interact. energy: -1.311 local terms energy: -318.485049 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -70.522 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -88.143 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: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1020.139247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.139247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.989583 (E_RNA) where: Base-Base interactions energy: -703.101 where: short stacking energy: -315.902 Base-Backbone interact. energy: -1.480 local terms energy: -316.408751 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -92.942 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -969.054427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.054427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.686221 (E_RNA) where: Base-Base interactions energy: -677.218 where: short stacking energy: -291.789 Base-Backbone interact. energy: 0.435 local terms energy: -292.903195 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -82.932 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -958.181439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.181439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.350403 (E_RNA) where: Base-Base interactions energy: -672.939 where: short stacking energy: -289.662 Base-Backbone interact. energy: -0.963 local terms energy: -285.448447 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -79.948 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -933.346479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.346479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.781095 (E_RNA) where: Base-Base interactions energy: -659.188 where: short stacking energy: -257.305 Base-Backbone interact. energy: 0.428 local terms energy: -276.021557 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -73.487 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -863.399397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.399397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.736827 (E_RNA) where: Base-Base interactions energy: -609.528 where: short stacking energy: -257.660 Base-Backbone interact. energy: -1.235 local terms energy: -253.974043 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -66.752 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: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -816.629642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.629642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.744823 (E_RNA) where: Base-Base interactions energy: -570.399 where: short stacking energy: -238.865 Base-Backbone interact. energy: -0.480 local terms energy: -246.865419 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -64.832 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -798.830434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.830434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.025082 (E_RNA) where: Base-Base interactions energy: -572.793 where: short stacking energy: -240.507 Base-Backbone interact. energy: 6.207 local terms energy: -233.438744 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -64.568 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1111.617595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.617595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.065522 (E_RNA) where: Base-Base interactions energy: -758.796 where: short stacking energy: -328.308 Base-Backbone interact. energy: -1.227 local terms energy: -352.041672 where: bonds (distance) C4'-P energy: -59.768 bonds (distance) P-C4' energy: -69.541 flat angles C4'-P-C4' energy: -69.662 flat angles P-C4'-P energy: -59.404 tors. eta vs tors. theta energy: -93.666 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: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1096.660390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.660390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.013704 (E_RNA) where: Base-Base interactions energy: -758.538 where: short stacking energy: -316.852 Base-Backbone interact. energy: 1.397 local terms energy: -339.872677 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -67.045 flat angles C4'-P-C4' energy: -67.820 flat angles P-C4'-P energy: -53.221 tors. eta vs tors. theta energy: -94.054 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1065.269905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.269905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.521357 (E_RNA) where: Base-Base interactions energy: -745.602 where: short stacking energy: -334.495 Base-Backbone interact. energy: -1.005 local terms energy: -319.914126 where: bonds (distance) C4'-P energy: -62.969 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -87.643 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1034.746321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.746321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.907935 (E_RNA) where: Base-Base interactions energy: -719.504 where: short stacking energy: -311.697 Base-Backbone interact. energy: -0.479 local terms energy: -315.924595 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -66.114 flat angles P-C4'-P energy: -56.302 tors. eta vs tors. theta energy: -85.257 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -975.777397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.777397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.340800 (E_RNA) where: Base-Base interactions energy: -683.923 where: short stacking energy: -279.291 Base-Backbone interact. energy: -0.275 local terms energy: -294.142550 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -70.891 Dist. restrs. and SS energy: 2.563 (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: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -991.212486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.212486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.180512 (E_RNA) where: Base-Base interactions energy: -701.278 where: short stacking energy: -296.657 Base-Backbone interact. energy: -3.209 local terms energy: -287.693175 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -67.232 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -76.884 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -898.888054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.888054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.388229 (E_RNA) where: Base-Base interactions energy: -614.080 where: short stacking energy: -272.007 Base-Backbone interact. energy: 1.901 local terms energy: -287.209456 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -64.215 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -71.913 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: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -896.555779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.555779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.242140 (E_RNA) where: Base-Base interactions energy: -612.174 where: short stacking energy: -242.176 Base-Backbone interact. energy: -0.024 local terms energy: -286.044651 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -60.070 flat angles C4'-P-C4' energy: -62.274 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -825.845554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.845554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.567063 (E_RNA) where: Base-Base interactions energy: -560.081 where: short stacking energy: -237.446 Base-Backbone interact. energy: -1.876 local terms energy: -266.610799 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -62.345 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -756.546329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.546329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.812982 (E_RNA) where: Base-Base interactions energy: -533.272 where: short stacking energy: -218.491 Base-Backbone interact. energy: -1.108 local terms energy: -223.433112 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: 1.267 (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: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1117.469879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.469879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.773791 (E_RNA) where: Base-Base interactions energy: -779.228 where: short stacking energy: -329.007 Base-Backbone interact. energy: -1.844 local terms energy: -336.701234 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -62.530 flat angles C4'-P-C4' energy: -73.148 flat angles P-C4'-P energy: -50.352 tors. eta vs tors. theta energy: -96.980 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1103.461698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.461698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.880756 (E_RNA) where: Base-Base interactions energy: -773.188 where: short stacking energy: -321.861 Base-Backbone interact. energy: -0.071 local terms energy: -332.621498 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -53.142 tors. eta vs tors. theta energy: -94.913 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: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1077.573484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.573484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.202600 (E_RNA) where: Base-Base interactions energy: -759.378 where: short stacking energy: -324.052 Base-Backbone interact. energy: -1.189 local terms energy: -317.635951 where: bonds (distance) C4'-P energy: -58.231 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -65.201 flat angles P-C4'-P energy: -54.805 tors. eta vs tors. theta energy: -82.087 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1034.874039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.874039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.876149 (E_RNA) where: Base-Base interactions energy: -725.170 where: short stacking energy: -303.358 Base-Backbone interact. energy: -1.277 local terms energy: -309.429601 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -58.989 flat angles C4'-P-C4' energy: -69.373 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -90.255 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: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -984.915525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.915525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.498244 (E_RNA) where: Base-Base interactions energy: -694.699 where: short stacking energy: -302.855 Base-Backbone interact. energy: -0.495 local terms energy: -294.304158 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -66.436 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -82.198 Dist. restrs. and SS energy: 4.583 (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: 441 Temperature: 1.150000 Total energy: -970.158824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.158824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.662210 (E_RNA) where: Base-Base interactions energy: -667.080 where: short stacking energy: -283.048 Base-Backbone interact. energy: 0.509 local terms energy: -304.090927 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -63.198 flat angles C4'-P-C4' energy: -60.125 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -84.770 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: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -883.484171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.484171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.194340 (E_RNA) where: Base-Base interactions energy: -617.328 where: short stacking energy: -264.199 Base-Backbone interact. energy: -1.563 local terms energy: -265.302725 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -71.552 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -915.638474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.638474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.859106 (E_RNA) where: Base-Base interactions energy: -632.198 where: short stacking energy: -259.860 Base-Backbone interact. energy: -4.788 local terms energy: -278.873433 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -66.828 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -826.545079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.545079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.357087 (E_RNA) where: Base-Base interactions energy: -581.000 where: short stacking energy: -226.895 Base-Backbone interact. energy: -0.995 local terms energy: -245.362006 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -57.954 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -774.803025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.803025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.802901 (E_RNA) where: Base-Base interactions energy: -541.893 where: short stacking energy: -229.161 Base-Backbone interact. energy: 5.797 local terms energy: -240.707142 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1134.292753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.292753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.918325 (E_RNA) where: Base-Base interactions energy: -800.148 where: short stacking energy: -332.251 Base-Backbone interact. energy: -0.904 local terms energy: -335.866363 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -67.059 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -97.705 Dist. restrs. and SS energy: 2.626 (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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1101.965774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.965774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.261082 (E_RNA) where: Base-Base interactions energy: -768.333 where: short stacking energy: -340.195 Base-Backbone interact. energy: -1.351 local terms energy: -332.577390 where: bonds (distance) C4'-P energy: -60.386 bonds (distance) P-C4' energy: -60.457 flat angles C4'-P-C4' energy: -66.961 flat angles P-C4'-P energy: -48.828 tors. eta vs tors. theta energy: -95.946 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1066.253471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.253471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.174879 (E_RNA) where: Base-Base interactions energy: -752.036 where: short stacking energy: -323.216 Base-Backbone interact. energy: 0.145 local terms energy: -315.283941 where: bonds (distance) C4'-P energy: -61.704 bonds (distance) P-C4' energy: -64.115 flat angles C4'-P-C4' energy: -66.742 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -85.640 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: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1000.014536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.014536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.431665 (E_RNA) where: Base-Base interactions energy: -693.842 where: short stacking energy: -273.803 Base-Backbone interact. energy: -0.642 local terms energy: -305.947494 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -66.488 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -75.489 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1015.152554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.152554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.641343 (E_RNA) where: Base-Base interactions energy: -690.221 where: short stacking energy: -319.061 Base-Backbone interact. energy: -1.500 local terms energy: -323.920048 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -67.529 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -98.177 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: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -964.237499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.237499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.781636 (E_RNA) where: Base-Base interactions energy: -671.160 where: short stacking energy: -282.187 Base-Backbone interact. energy: 0.232 local terms energy: -293.852853 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -86.787 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -958.137330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.137330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.940799 (E_RNA) where: Base-Base interactions energy: -679.096 where: short stacking energy: -290.553 Base-Backbone interact. energy: -1.707 local terms energy: -278.138387 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -65.911 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -86.751 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: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -873.089908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.089908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.653861 (E_RNA) where: Base-Base interactions energy: -593.295 where: short stacking energy: -259.053 Base-Backbone interact. energy: -0.749 local terms energy: -280.610043 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -66.187 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -73.822 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -820.705890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.705890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.119924 (E_RNA) where: Base-Base interactions energy: -556.413 where: short stacking energy: -241.605 Base-Backbone interact. energy: -1.124 local terms energy: -264.583050 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -796.046718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.046718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.045702 (E_RNA) where: Base-Base interactions energy: -561.184 where: short stacking energy: -222.744 Base-Backbone interact. energy: -2.095 local terms energy: -236.766298 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -56.678 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1118.911521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.911521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.358052 (E_RNA) where: Base-Base interactions energy: -786.803 where: short stacking energy: -326.208 Base-Backbone interact. energy: 0.630 local terms energy: -334.185280 where: bonds (distance) C4'-P energy: -66.993 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -69.745 flat angles P-C4'-P energy: -46.529 tors. eta vs tors. theta energy: -92.346 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: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1079.040019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.040019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.349542 (E_RNA) where: Base-Base interactions energy: -756.200 where: short stacking energy: -317.187 Base-Backbone interact. energy: -1.123 local terms energy: -322.027354 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -73.408 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -83.972 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: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1080.456082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.456082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.243400 (E_RNA) where: Base-Base interactions energy: -761.589 where: short stacking energy: -300.013 Base-Backbone interact. energy: -1.337 local terms energy: -318.317776 where: bonds (distance) C4'-P energy: -58.666 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -64.431 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -91.331 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1038.544192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.544192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.108142 (E_RNA) where: Base-Base interactions energy: -725.404 where: short stacking energy: -324.960 Base-Backbone interact. energy: 0.399 local terms energy: -314.103257 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -95.664 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -996.843710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.843710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.450257 (E_RNA) where: Base-Base interactions energy: -695.379 where: short stacking energy: -309.579 Base-Backbone interact. energy: -3.306 local terms energy: -298.765429 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -64.034 flat angles C4'-P-C4' energy: -69.871 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -84.289 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -956.349789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.349789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.754983 (E_RNA) where: Base-Base interactions energy: -676.883 where: short stacking energy: -280.391 Base-Backbone interact. energy: 1.188 local terms energy: -281.059747 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -938.210605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.210605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.974724 (E_RNA) where: Base-Base interactions energy: -673.870 where: short stacking energy: -289.526 Base-Backbone interact. energy: -0.940 local terms energy: -265.164522 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -80.383 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -889.226680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.226680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.492737 (E_RNA) where: Base-Base interactions energy: -612.682 where: short stacking energy: -269.275 Base-Backbone interact. energy: -1.300 local terms energy: -275.510466 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -69.051 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -77.268 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -827.070627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.070627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.088212 (E_RNA) where: Base-Base interactions energy: -556.605 where: short stacking energy: -236.848 Base-Backbone interact. energy: 1.552 local terms energy: -276.034369 where: bonds (distance) C4'-P energy: -56.783 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -57.711 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: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -825.338656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.338656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.512734 (E_RNA) where: Base-Base interactions energy: -578.970 where: short stacking energy: -246.020 Base-Backbone interact. energy: 0.309 local terms energy: -247.851749 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -69.126 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: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1107.079395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.079395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.210912 (E_RNA) where: Base-Base interactions energy: -770.417 where: short stacking energy: -323.339 Base-Backbone interact. energy: 0.389 local terms energy: -337.182805 where: bonds (distance) C4'-P energy: -68.147 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -67.667 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -89.893 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1089.816733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.816733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.747022 (E_RNA) where: Base-Base interactions energy: -757.507 where: short stacking energy: -324.944 Base-Backbone interact. energy: 0.370 local terms energy: -334.609709 where: bonds (distance) C4'-P energy: -61.200 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -96.272 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: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1074.948345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.948345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.645395 (E_RNA) where: Base-Base interactions energy: -754.021 where: short stacking energy: -322.547 Base-Backbone interact. energy: -0.325 local terms energy: -321.300048 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -66.052 flat angles P-C4'-P energy: -56.281 tors. eta vs tors. theta energy: -89.605 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1026.851694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.851694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.948492 (E_RNA) where: Base-Base interactions energy: -723.114 where: short stacking energy: -292.230 Base-Backbone interact. energy: 4.842 local terms energy: -310.676543 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -58.693 flat angles C4'-P-C4' energy: -67.926 flat angles P-C4'-P energy: -43.614 tors. eta vs tors. theta energy: -85.764 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -988.427708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.427708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.233446 (E_RNA) where: Base-Base interactions energy: -691.863 where: short stacking energy: -287.812 Base-Backbone interact. energy: 1.258 local terms energy: -298.628276 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -54.096 tors. eta vs tors. theta energy: -76.740 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -933.757111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.757111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.027707 (E_RNA) where: Base-Base interactions energy: -661.395 where: short stacking energy: -273.596 Base-Backbone interact. energy: -3.664 local terms energy: -269.968711 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -71.991 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: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -911.268067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.268067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.875568 (E_RNA) where: Base-Base interactions energy: -655.764 where: short stacking energy: -274.088 Base-Backbone interact. energy: -1.994 local terms energy: -255.116816 where: bonds (distance) C4'-P energy: -56.170 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -60.981 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -73.328 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: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -857.746857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.746857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.188698 (E_RNA) where: Base-Base interactions energy: -596.468 where: short stacking energy: -246.807 Base-Backbone interact. energy: 0.057 local terms energy: -262.778371 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -66.773 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -813.619372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.619372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.221020 (E_RNA) where: Base-Base interactions energy: -578.548 where: short stacking energy: -265.379 Base-Backbone interact. energy: 3.875 local terms energy: -239.547491 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -799.344097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.344097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.897853 (E_RNA) where: Base-Base interactions energy: -558.422 where: short stacking energy: -227.187 Base-Backbone interact. energy: -0.569 local terms energy: -241.906066 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -56.802 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: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1117.909568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.909568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.110891 (E_RNA) where: Base-Base interactions energy: -774.505 where: short stacking energy: -323.693 Base-Backbone interact. energy: -3.830 local terms energy: -339.776115 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -62.015 flat angles C4'-P-C4' energy: -70.381 flat angles P-C4'-P energy: -53.316 tors. eta vs tors. theta energy: -93.092 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: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1110.986829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.986829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.216494 (E_RNA) where: Base-Base interactions energy: -791.375 where: short stacking energy: -321.764 Base-Backbone interact. energy: -1.223 local terms energy: -320.618547 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -93.817 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: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1063.663206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.663206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.470923 (E_RNA) where: Base-Base interactions energy: -749.641 where: short stacking energy: -342.385 Base-Backbone interact. energy: -0.194 local terms energy: -314.636641 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -64.190 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -94.509 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1042.557228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.557228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.185519 (E_RNA) where: Base-Base interactions energy: -737.949 where: short stacking energy: -303.842 Base-Backbone interact. energy: -0.507 local terms energy: -304.729640 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -60.697 flat angles C4'-P-C4' energy: -64.577 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -83.921 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -989.721500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.721500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.327470 (E_RNA) where: Base-Base interactions energy: -704.886 where: short stacking energy: -311.079 Base-Backbone interact. energy: 0.079 local terms energy: -285.521037 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -58.575 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -89.609 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: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -962.332139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.332139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.919754 (E_RNA) where: Base-Base interactions energy: -668.661 where: short stacking energy: -290.926 Base-Backbone interact. energy: -2.069 local terms energy: -292.189930 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -66.619 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -80.146 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: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -912.418382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.418382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.649630 (E_RNA) where: Base-Base interactions energy: -638.434 where: short stacking energy: -274.698 Base-Backbone interact. energy: -0.717 local terms energy: -274.498054 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -79.775 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -847.237412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.237412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.938538 (E_RNA) where: Base-Base interactions energy: -589.137 where: short stacking energy: -261.016 Base-Backbone interact. energy: -0.767 local terms energy: -259.034445 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -810.527952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.527952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.120344 (E_RNA) where: Base-Base interactions energy: -554.536 where: short stacking energy: -231.025 Base-Backbone interact. energy: -2.067 local terms energy: -257.517581 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -71.832 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -775.001459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.001459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.383917 (E_RNA) where: Base-Base interactions energy: -541.475 where: short stacking energy: -235.585 Base-Backbone interact. energy: -1.546 local terms energy: -234.362645 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -57.518 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1110.335199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.335199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.622141 (E_RNA) where: Base-Base interactions energy: -781.303 where: short stacking energy: -342.684 Base-Backbone interact. energy: -3.888 local terms energy: -325.431495 where: bonds (distance) C4'-P energy: -53.095 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -69.619 flat angles P-C4'-P energy: -49.520 tors. eta vs tors. theta energy: -95.410 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1105.621003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.621003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.067829 (E_RNA) where: Base-Base interactions energy: -768.896 where: short stacking energy: -313.455 Base-Backbone interact. energy: -2.129 local terms energy: -335.043066 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -69.235 flat angles P-C4'-P energy: -54.326 tors. eta vs tors. theta energy: -94.187 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1070.268020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.268020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.280296 (E_RNA) where: Base-Base interactions energy: -742.877 where: short stacking energy: -314.336 Base-Backbone interact. energy: -0.987 local terms energy: -327.416401 where: bonds (distance) C4'-P energy: -61.400 bonds (distance) P-C4' energy: -71.464 flat angles C4'-P-C4' energy: -67.700 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -88.541 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: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1030.100779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.100779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.857439 (E_RNA) where: Base-Base interactions energy: -721.742 where: short stacking energy: -304.943 Base-Backbone interact. energy: 1.354 local terms energy: -311.469383 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -69.445 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -90.157 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -931.544543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.544543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.520902 (E_RNA) where: Base-Base interactions energy: -666.558 where: short stacking energy: -297.055 Base-Backbone interact. energy: 8.258 local terms energy: -276.220528 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -79.989 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: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -960.334552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.334552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.020453 (E_RNA) where: Base-Base interactions energy: -680.859 where: short stacking energy: -279.567 Base-Backbone interact. energy: -0.619 local terms energy: -279.542243 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -82.880 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: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -934.547355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.547355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.966741 (E_RNA) where: Base-Base interactions energy: -656.528 where: short stacking energy: -278.393 Base-Backbone interact. energy: -0.068 local terms energy: -278.370971 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -68.911 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -844.511517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.511517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.474481 (E_RNA) where: Base-Base interactions energy: -575.636 where: short stacking energy: -255.897 Base-Backbone interact. energy: -0.896 local terms energy: -268.942967 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -77.400 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -834.851535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.851535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.991528 (E_RNA) where: Base-Base interactions energy: -579.729 where: short stacking energy: -236.699 Base-Backbone interact. energy: 1.027 local terms energy: -257.289471 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -62.532 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -793.349315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.349315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.364104 (E_RNA) where: Base-Base interactions energy: -561.251 where: short stacking energy: -234.960 Base-Backbone interact. energy: 1.117 local terms energy: -234.229983 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -56.484 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1118.847121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.847121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.386778 (E_RNA) where: Base-Base interactions energy: -795.501 where: short stacking energy: -335.556 Base-Backbone interact. energy: 0.899 local terms energy: -324.784443 where: bonds (distance) C4'-P energy: -63.577 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -69.330 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -98.588 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1093.467639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.467639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.967583 (E_RNA) where: Base-Base interactions energy: -773.957 where: short stacking energy: -331.889 Base-Backbone interact. energy: 2.443 local terms energy: -322.453367 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -60.995 flat angles C4'-P-C4' energy: -70.534 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -88.773 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: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1067.477445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.477445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.033314 (E_RNA) where: Base-Base interactions energy: -753.120 where: short stacking energy: -319.914 Base-Backbone interact. energy: 2.542 local terms energy: -317.455288 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -58.208 flat angles C4'-P-C4' energy: -70.804 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -94.276 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: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1018.859640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.859640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.611900 (E_RNA) where: Base-Base interactions energy: -702.992 where: short stacking energy: -316.298 Base-Backbone interact. energy: -1.399 local terms energy: -317.220858 where: bonds (distance) C4'-P energy: -63.305 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -66.294 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -87.430 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: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -985.698636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.698636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.639388 (E_RNA) where: Base-Base interactions energy: -688.272 where: short stacking energy: -288.855 Base-Backbone interact. energy: -3.243 local terms energy: -295.125020 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -78.065 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: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -966.003311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.003311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.482412 (E_RNA) where: Base-Base interactions energy: -692.734 where: short stacking energy: -282.017 Base-Backbone interact. energy: -1.181 local terms energy: -272.566824 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -76.803 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -951.631379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.631379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.247689 (E_RNA) where: Base-Base interactions energy: -676.156 where: short stacking energy: -278.661 Base-Backbone interact. energy: -1.895 local terms energy: -275.196822 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -69.463 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -803.183159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.183159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.021085 (E_RNA) where: Base-Base interactions energy: -554.133 where: short stacking energy: -250.245 Base-Backbone interact. energy: 2.005 local terms energy: -253.893041 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -62.541 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -69.444 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -859.625235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.625235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.507832 (E_RNA) where: Base-Base interactions energy: -581.003 where: short stacking energy: -256.324 Base-Backbone interact. energy: -1.043 local terms energy: -278.462689 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -65.037 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -70.071 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: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -826.715552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.715552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.348889 (E_RNA) where: Base-Base interactions energy: -582.800 where: short stacking energy: -230.436 Base-Backbone interact. energy: 3.962 local terms energy: -248.510873 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -60.339 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: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1128.343105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.343105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.553391 (E_RNA) where: Base-Base interactions energy: -806.130 where: short stacking energy: -323.135 Base-Backbone interact. energy: -0.474 local terms energy: -321.949396 where: bonds (distance) C4'-P energy: -62.096 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -71.403 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -99.305 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1104.273951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.273951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.928631 (E_RNA) where: Base-Base interactions energy: -777.226 where: short stacking energy: -331.373 Base-Backbone interact. energy: -0.193 local terms energy: -327.510137 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -72.791 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -87.507 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: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1016.940500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.940500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.399018 (E_RNA) where: Base-Base interactions energy: -700.979 where: short stacking energy: -294.157 Base-Backbone interact. energy: 0.268 local terms energy: -319.688334 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -68.910 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -92.125 Dist. restrs. and SS energy: 3.459 (S_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: 448 Temperature: 1.050000 Total energy: -1031.357353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.357353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.056424 (E_RNA) where: Base-Base interactions energy: -736.171 where: short stacking energy: -299.137 Base-Backbone interact. energy: 8.182 local terms energy: -305.067518 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -69.067 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -83.635 Dist. restrs. and SS energy: 1.699 (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: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -966.717640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.717640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.854730 (E_RNA) where: Base-Base interactions energy: -698.305 where: short stacking energy: -289.226 Base-Backbone interact. energy: 1.180 local terms energy: -270.730010 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -63.787 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -66.345 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -954.866504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.866504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.828096 (E_RNA) where: Base-Base interactions energy: -656.767 where: short stacking energy: -278.997 Base-Backbone interact. energy: -0.102 local terms energy: -298.959486 where: bonds (distance) C4'-P energy: -57.671 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -79.507 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: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -919.836076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.836076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.736723 (E_RNA) where: Base-Base interactions energy: -648.525 where: short stacking energy: -280.739 Base-Backbone interact. energy: 5.356 local terms energy: -278.567517 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -58.530 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -73.170 Dist. restrs. and SS energy: 1.901 (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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -821.879156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.879156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.574813 (E_RNA) where: Base-Base interactions energy: -578.478 where: short stacking energy: -240.207 Base-Backbone interact. energy: -3.044 local terms energy: -243.052235 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -60.074 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: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -838.694342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.694342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.320906 (E_RNA) where: Base-Base interactions energy: -583.953 where: short stacking energy: -231.188 Base-Backbone interact. energy: 0.099 local terms energy: -255.466881 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -795.093142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.093142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.627418 (E_RNA) where: Base-Base interactions energy: -559.396 where: short stacking energy: -225.181 Base-Backbone interact. energy: 1.258 local terms energy: -237.489778 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -56.123 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: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1117.363269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.363269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.841095 (E_RNA) where: Base-Base interactions energy: -780.939 where: short stacking energy: -325.729 Base-Backbone interact. energy: -0.600 local terms energy: -336.302538 where: bonds (distance) C4'-P energy: -65.858 bonds (distance) P-C4' energy: -64.988 flat angles C4'-P-C4' energy: -67.609 flat angles P-C4'-P energy: -44.683 tors. eta vs tors. theta energy: -93.165 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1097.754492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.754492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.695031 (E_RNA) where: Base-Base interactions energy: -768.125 where: short stacking energy: -332.868 Base-Backbone interact. energy: -1.212 local terms energy: -329.357921 where: bonds (distance) C4'-P energy: -64.339 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -69.431 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -95.325 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: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1044.290398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.290398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.296280 (E_RNA) where: Base-Base interactions energy: -738.963 where: short stacking energy: -321.909 Base-Backbone interact. energy: -2.034 local terms energy: -305.298887 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -66.723 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -88.777 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1042.463658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.463658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.209849 (E_RNA) where: Base-Base interactions energy: -737.067 where: short stacking energy: -322.461 Base-Backbone interact. energy: -0.649 local terms energy: -305.494410 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -95.741 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: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -989.602868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.602868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.761833 (E_RNA) where: Base-Base interactions energy: -700.264 where: short stacking energy: -306.141 Base-Backbone interact. energy: 1.527 local terms energy: -291.024923 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -80.569 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -966.743917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.743917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.152815 (E_RNA) where: Base-Base interactions energy: -670.466 where: short stacking energy: -277.965 Base-Backbone interact. energy: -2.117 local terms energy: -295.569520 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -69.804 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: 1.409 (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: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -917.076405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.076405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.995007 (E_RNA) where: Base-Base interactions energy: -651.647 where: short stacking energy: -283.613 Base-Backbone interact. energy: -0.584 local terms energy: -265.763219 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -65.055 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: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -806.562467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.562467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.775580 (E_RNA) where: Base-Base interactions energy: -547.325 where: short stacking energy: -232.682 Base-Backbone interact. energy: 0.586 local terms energy: -263.036653 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -53.865 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: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -813.093119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.093119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.120693 (E_RNA) where: Base-Base interactions energy: -580.090 where: short stacking energy: -260.642 Base-Backbone interact. energy: -1.557 local terms energy: -236.474483 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -62.095 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -783.093730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.093730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.241564 (E_RNA) where: Base-Base interactions energy: -545.228 where: short stacking energy: -236.913 Base-Backbone interact. energy: 3.528 local terms energy: -242.540889 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -62.972 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: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1107.128197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.128197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.860065 (E_RNA) where: Base-Base interactions energy: -779.133 where: short stacking energy: -325.357 Base-Backbone interact. energy: 0.737 local terms energy: -329.463779 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -87.090 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: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1097.442492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.442492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.976227 (E_RNA) where: Base-Base interactions energy: -765.726 where: short stacking energy: -338.894 Base-Backbone interact. energy: -2.428 local terms energy: -329.821616 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -71.369 flat angles P-C4'-P energy: -49.228 tors. eta vs tors. theta energy: -92.250 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: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1064.850222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.850222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.806544 (E_RNA) where: Base-Base interactions energy: -747.557 where: short stacking energy: -321.024 Base-Backbone interact. energy: -1.302 local terms energy: -316.947894 where: bonds (distance) C4'-P energy: -58.453 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -69.229 flat angles P-C4'-P energy: -48.415 tors. eta vs tors. theta energy: -90.206 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1037.999310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.999310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.664823 (E_RNA) where: Base-Base interactions energy: -715.395 where: short stacking energy: -302.168 Base-Backbone interact. energy: -1.979 local terms energy: -323.291207 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -69.959 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -46.653 tors. eta vs tors. theta energy: -94.300 Dist. restrs. and SS energy: 2.666 (S_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: 450 Temperature: 1.100000 Total energy: -988.045426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.045426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.897390 (E_RNA) where: Base-Base interactions energy: -683.210 where: short stacking energy: -278.204 Base-Backbone interact. energy: 1.930 local terms energy: -307.617550 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -62.951 flat angles C4'-P-C4' energy: -66.298 flat angles P-C4'-P energy: -50.011 tors. eta vs tors. theta energy: -75.087 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -951.621553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.621553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.510427 (E_RNA) where: Base-Base interactions energy: -661.027 where: short stacking energy: -273.926 Base-Backbone interact. energy: 0.959 local terms energy: -294.442435 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -57.309 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -87.025 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -917.077697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.077697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.097015 (E_RNA) where: Base-Base interactions energy: -662.373 where: short stacking energy: -275.707 Base-Backbone interact. energy: 0.085 local terms energy: -255.809520 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -75.168 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -815.554993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.554993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.479176 (E_RNA) where: Base-Base interactions energy: -567.167 where: short stacking energy: -242.857 Base-Backbone interact. energy: -1.634 local terms energy: -250.678468 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -74.809 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -840.711941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.711941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.786996 (E_RNA) where: Base-Base interactions energy: -593.058 where: short stacking energy: -247.081 Base-Backbone interact. energy: -2.220 local terms energy: -246.508452 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -61.281 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -57.091 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -829.295333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.295333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.163759 (E_RNA) where: Base-Base interactions energy: -555.381 where: short stacking energy: -242.869 Base-Backbone interact. energy: -0.212 local terms energy: -274.569990 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -61.038 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -67.784 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: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1113.780629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.780629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.035141 (E_RNA) where: Base-Base interactions energy: -783.951 where: short stacking energy: -322.477 Base-Backbone interact. energy: -1.249 local terms energy: -328.835328 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -64.808 flat angles C4'-P-C4' energy: -66.518 flat angles P-C4'-P energy: -45.464 tors. eta vs tors. theta energy: -95.956 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1105.385800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.385800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.130825 (E_RNA) where: Base-Base interactions energy: -769.806 where: short stacking energy: -326.391 Base-Backbone interact. energy: 0.769 local terms energy: -337.094104 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -70.547 flat angles P-C4'-P energy: -47.981 tors. eta vs tors. theta energy: -97.247 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1043.904890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.904890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.513451 (E_RNA) where: Base-Base interactions energy: -741.012 where: short stacking energy: -308.711 Base-Backbone interact. energy: -1.270 local terms energy: -302.231601 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -62.290 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -96.213 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1062.400930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.400930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.589976 (E_RNA) where: Base-Base interactions energy: -745.293 where: short stacking energy: -320.178 Base-Backbone interact. energy: -1.284 local terms energy: -318.013092 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -67.733 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -91.619 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1004.187366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.187366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.624912 (E_RNA) where: Base-Base interactions energy: -705.089 where: short stacking energy: -313.120 Base-Backbone interact. energy: 1.135 local terms energy: -300.671258 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -87.783 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: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -950.444911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.444911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.227435 (E_RNA) where: Base-Base interactions energy: -665.042 where: short stacking energy: -289.799 Base-Backbone interact. energy: -2.007 local terms energy: -284.179029 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -63.923 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -71.163 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: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -881.210041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.210041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.106870 (E_RNA) where: Base-Base interactions energy: -612.390 where: short stacking energy: -262.927 Base-Backbone interact. energy: 0.657 local terms energy: -270.373925 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -72.129 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -844.176673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.176673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.484008 (E_RNA) where: Base-Base interactions energy: -589.859 where: short stacking energy: -245.173 Base-Backbone interact. energy: -1.135 local terms energy: -254.489910 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -64.491 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: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -792.283092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.283092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.751341 (E_RNA) where: Base-Base interactions energy: -550.828 where: short stacking energy: -231.801 Base-Backbone interact. energy: 0.728 local terms energy: -246.650541 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -58.680 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -805.995805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.995805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.058141 (E_RNA) where: Base-Base interactions energy: -576.420 where: short stacking energy: -228.587 Base-Backbone interact. energy: -1.382 local terms energy: -229.256627 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1110.209763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.209763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.411817 (E_RNA) where: Base-Base interactions energy: -775.716 where: short stacking energy: -326.606 Base-Backbone interact. energy: 0.989 local terms energy: -335.684219 where: bonds (distance) C4'-P energy: -67.503 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -69.125 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -89.571 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1092.925157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.925157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.638301 (E_RNA) where: Base-Base interactions energy: -773.294 where: short stacking energy: -320.582 Base-Backbone interact. energy: -2.570 local terms energy: -317.774341 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -71.861 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -91.005 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1084.195217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.195217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.804578 (E_RNA) where: Base-Base interactions energy: -772.950 where: short stacking energy: -324.183 Base-Backbone interact. energy: 2.324 local terms energy: -316.177860 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -70.049 flat angles P-C4'-P energy: -48.907 tors. eta vs tors. theta energy: -89.286 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: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1060.441999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.441999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.001873 (E_RNA) where: Base-Base interactions energy: -747.160 where: short stacking energy: -326.607 Base-Backbone interact. energy: 0.254 local terms energy: -314.095655 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -54.169 tors. eta vs tors. theta energy: -89.240 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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -987.930772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.930772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.255955 (E_RNA) where: Base-Base interactions energy: -701.398 where: short stacking energy: -294.445 Base-Backbone interact. energy: 0.708 local terms energy: -287.566180 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -68.847 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -76.811 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -930.532976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.532976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.729088 (E_RNA) where: Base-Base interactions energy: -645.859 where: short stacking energy: -272.824 Base-Backbone interact. energy: -0.581 local terms energy: -285.288109 where: bonds (distance) C4'-P energy: -58.299 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -861.595195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.595195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.556461 (E_RNA) where: Base-Base interactions energy: -597.784 where: short stacking energy: -251.245 Base-Backbone interact. energy: 1.276 local terms energy: -267.048464 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -880.686087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.686087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.109956 (E_RNA) where: Base-Base interactions energy: -640.974 where: short stacking energy: -282.427 Base-Backbone interact. energy: 5.554 local terms energy: -246.689821 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -67.978 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: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -829.226083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.226083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.526625 (E_RNA) where: Base-Base interactions energy: -589.863 where: short stacking energy: -241.232 Base-Backbone interact. energy: -1.720 local terms energy: -238.944460 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -56.792 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -801.155723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.155723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.938905 (E_RNA) where: Base-Base interactions energy: -538.314 where: short stacking energy: -232.740 Base-Backbone interact. energy: 0.093 local terms energy: -266.718705 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -69.474 Dist. restrs. and SS energy: 3.783 (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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1109.076295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.076295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.763844 (E_RNA) where: Base-Base interactions energy: -774.700 where: short stacking energy: -343.458 Base-Backbone interact. energy: -1.472 local terms energy: -333.592472 where: bonds (distance) C4'-P energy: -63.599 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -65.513 flat angles P-C4'-P energy: -48.346 tors. eta vs tors. theta energy: -93.555 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: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1102.446065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.446065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.069506 (E_RNA) where: Base-Base interactions energy: -765.150 where: short stacking energy: -315.877 Base-Backbone interact. energy: -1.258 local terms energy: -337.662088 where: bonds (distance) C4'-P energy: -63.052 bonds (distance) P-C4' energy: -63.259 flat angles C4'-P-C4' energy: -69.559 flat angles P-C4'-P energy: -51.716 tors. eta vs tors. theta energy: -90.077 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1073.568551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.568551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.116394 (E_RNA) where: Base-Base interactions energy: -751.747 where: short stacking energy: -289.324 Base-Backbone interact. energy: -1.775 local terms energy: -321.594675 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -84.228 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1052.674739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.674739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.943621 (E_RNA) where: Base-Base interactions energy: -736.515 where: short stacking energy: -292.438 Base-Backbone interact. energy: -1.224 local terms energy: -315.204787 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -66.367 flat angles P-C4'-P energy: -45.996 tors. eta vs tors. theta energy: -89.958 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -965.142501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.142501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.532899 (E_RNA) where: Base-Base interactions energy: -693.053 where: short stacking energy: -278.826 Base-Backbone interact. energy: 1.173 local terms energy: -273.653377 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -44.623 tors. eta vs tors. theta energy: -71.771 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -952.358002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.358002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.748609 (E_RNA) where: Base-Base interactions energy: -668.921 where: short stacking energy: -272.132 Base-Backbone interact. energy: -1.128 local terms energy: -283.698850 where: bonds (distance) C4'-P energy: -62.411 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -72.781 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -896.934432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.934432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.316512 (E_RNA) where: Base-Base interactions energy: -632.499 where: short stacking energy: -274.300 Base-Backbone interact. energy: -0.880 local terms energy: -263.937067 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -72.642 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -890.059259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.059259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.857803 (E_RNA) where: Base-Base interactions energy: -616.100 where: short stacking energy: -268.650 Base-Backbone interact. energy: -1.764 local terms energy: -275.993572 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -62.714 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -71.926 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -815.227857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.227857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.612980 (E_RNA) where: Base-Base interactions energy: -571.387 where: short stacking energy: -228.658 Base-Backbone interact. energy: -2.263 local terms energy: -242.963493 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -56.085 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: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -783.516646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.516646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.824016 (E_RNA) where: Base-Base interactions energy: -547.408 where: short stacking energy: -225.996 Base-Backbone interact. energy: -0.230 local terms energy: -237.185388 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1130.997838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.997838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.607383 (E_RNA) where: Base-Base interactions energy: -794.005 where: short stacking energy: -329.735 Base-Backbone interact. energy: -2.261 local terms energy: -337.341379 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -69.206 flat angles C4'-P-C4' energy: -72.118 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -89.146 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: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1102.513401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.513401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.827084 (E_RNA) where: Base-Base interactions energy: -776.826 where: short stacking energy: -337.927 Base-Backbone interact. energy: 0.589 local terms energy: -326.589882 where: bonds (distance) C4'-P energy: -62.137 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -76.688 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -96.285 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1077.427684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.427684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.122761 (E_RNA) where: Base-Base interactions energy: -747.385 where: short stacking energy: -316.956 Base-Backbone interact. energy: -1.553 local terms energy: -329.184318 where: bonds (distance) C4'-P energy: -57.890 bonds (distance) P-C4' energy: -69.001 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -51.374 tors. eta vs tors. theta energy: -88.427 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: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1039.109022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.109022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.433636 (E_RNA) where: Base-Base interactions energy: -731.338 where: short stacking energy: -314.953 Base-Backbone interact. energy: -1.458 local terms energy: -306.637162 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -62.525 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -88.783 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -967.616365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.616365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.970078 (E_RNA) where: Base-Base interactions energy: -683.044 where: short stacking energy: -270.092 Base-Backbone interact. energy: 1.762 local terms energy: -286.688358 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -64.133 flat angles C4'-P-C4' energy: -69.628 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -67.902 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -956.227072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.227072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.446706 (E_RNA) where: Base-Base interactions energy: -687.765 where: short stacking energy: -282.862 Base-Backbone interact. energy: -0.861 local terms energy: -267.820766 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -79.078 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -887.732390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.732390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.929081 (E_RNA) where: Base-Base interactions energy: -623.831 where: short stacking energy: -264.391 Base-Backbone interact. energy: -1.579 local terms energy: -263.519577 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -65.018 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: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -873.082318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.082318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.508567 (E_RNA) where: Base-Base interactions energy: -608.085 where: short stacking energy: -252.171 Base-Backbone interact. energy: 0.967 local terms energy: -266.390557 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -70.556 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: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -812.973100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.973100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.925484 (E_RNA) where: Base-Base interactions energy: -568.010 where: short stacking energy: -257.350 Base-Backbone interact. energy: 3.364 local terms energy: -250.279500 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -774.693745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.693745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.547670 (E_RNA) where: Base-Base interactions energy: -540.772 where: short stacking energy: -225.022 Base-Backbone interact. energy: -1.206 local terms energy: -233.570364 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -56.840 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: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1119.195928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.195928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.420598 (E_RNA) where: Base-Base interactions energy: -787.406 where: short stacking energy: -332.173 Base-Backbone interact. energy: -1.485 local terms energy: -332.529450 where: bonds (distance) C4'-P energy: -71.175 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -67.412 flat angles P-C4'-P energy: -50.048 tors. eta vs tors. theta energy: -91.820 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1098.992951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.992951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.224778 (E_RNA) where: Base-Base interactions energy: -761.874 where: short stacking energy: -319.759 Base-Backbone interact. energy: -0.412 local terms energy: -336.938711 where: bonds (distance) C4'-P energy: -63.199 bonds (distance) P-C4' energy: -69.142 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -51.771 tors. eta vs tors. theta energy: -87.363 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1070.609406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.609406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.113429 (E_RNA) where: Base-Base interactions energy: -752.845 where: short stacking energy: -307.749 Base-Backbone interact. energy: -2.526 local terms energy: -315.743005 where: bonds (distance) C4'-P energy: -58.693 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -69.875 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -86.630 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: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1022.340234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.340234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.578337 (E_RNA) where: Base-Base interactions energy: -700.180 where: short stacking energy: -303.697 Base-Backbone interact. energy: -2.020 local terms energy: -320.378396 where: bonds (distance) C4'-P energy: -60.891 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -68.186 flat angles P-C4'-P energy: -47.159 tors. eta vs tors. theta energy: -90.165 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -975.513597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.513597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.143887 (E_RNA) where: Base-Base interactions energy: -675.837 where: short stacking energy: -282.450 Base-Backbone interact. energy: -0.530 local terms energy: -299.777268 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -70.426 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -77.650 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: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -982.728071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.728071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.146941 (E_RNA) where: Base-Base interactions energy: -681.501 where: short stacking energy: -277.279 Base-Backbone interact. energy: 1.742 local terms energy: -303.387418 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -73.408 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -82.547 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: 455 Temperature: 1.200000 Total energy: -884.269053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.269053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.827209 (E_RNA) where: Base-Base interactions energy: -625.586 where: short stacking energy: -260.789 Base-Backbone interact. energy: 4.953 local terms energy: -264.194268 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -68.537 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: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -815.885783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.885783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.155671 (E_RNA) where: Base-Base interactions energy: -566.389 where: short stacking energy: -243.908 Base-Backbone interact. energy: -1.867 local terms energy: -249.899328 where: bonds (distance) C4'-P energy: -59.217 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -878.166500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.166500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.846631 (E_RNA) where: Base-Base interactions energy: -629.710 where: short stacking energy: -268.296 Base-Backbone interact. energy: 1.182 local terms energy: -250.318670 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -67.301 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -759.597384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.597384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.512205 (E_RNA) where: Base-Base interactions energy: -515.914 where: short stacking energy: -223.080 Base-Backbone interact. energy: -1.374 local terms energy: -246.224277 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 3.915 (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: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1120.502907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.502907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.998762 (E_RNA) where: Base-Base interactions energy: -809.483 where: short stacking energy: -345.566 Base-Backbone interact. energy: -0.312 local terms energy: -311.203618 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -61.490 flat angles C4'-P-C4' energy: -64.463 flat angles P-C4'-P energy: -48.949 tors. eta vs tors. theta energy: -88.959 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: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1106.632066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.632066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.951612 (E_RNA) where: Base-Base interactions energy: -776.949 where: short stacking energy: -323.644 Base-Backbone interact. energy: -0.104 local terms energy: -331.898472 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -74.877 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -95.720 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: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1082.327700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.327700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.022166 (E_RNA) where: Base-Base interactions energy: -768.679 where: short stacking energy: -333.037 Base-Backbone interact. energy: -1.697 local terms energy: -312.646825 where: bonds (distance) C4'-P energy: -63.083 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -43.220 tors. eta vs tors. theta energy: -91.146 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1068.113920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.113920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.658742 (E_RNA) where: Base-Base interactions energy: -741.497 where: short stacking energy: -313.971 Base-Backbone interact. energy: 4.877 local terms energy: -332.038337 where: bonds (distance) C4'-P energy: -62.436 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -66.868 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -101.434 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: 456 Temperature: 1.100000 Total energy: -1057.329708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.329708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.720161 (E_RNA) where: Base-Base interactions energy: -735.678 where: short stacking energy: -307.143 Base-Backbone interact. energy: -2.496 local terms energy: -319.545902 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -64.028 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -88.410 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -959.234444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.234444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.274370 (E_RNA) where: Base-Base interactions energy: -677.198 where: short stacking energy: -271.049 Base-Backbone interact. energy: 0.050 local terms energy: -283.126196 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -49.127 tors. eta vs tors. theta energy: -79.339 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -906.297638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.297638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.530379 (E_RNA) where: Base-Base interactions energy: -614.979 where: short stacking energy: -279.610 Base-Backbone interact. energy: -1.240 local terms energy: -291.311297 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -79.491 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -852.096815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.096815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.090722 (E_RNA) where: Base-Base interactions energy: -596.319 where: short stacking energy: -256.317 Base-Backbone interact. energy: 4.673 local terms energy: -261.443830 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -63.256 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -71.121 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: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -797.087872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.087872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.463885 (E_RNA) where: Base-Base interactions energy: -547.515 where: short stacking energy: -245.227 Base-Backbone interact. energy: -1.760 local terms energy: -251.188589 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -66.375 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -774.926467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.926467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.146099 (E_RNA) where: Base-Base interactions energy: -543.582 where: short stacking energy: -223.879 Base-Backbone interact. energy: -0.270 local terms energy: -233.293659 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1079.560241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.560241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.935081 (E_RNA) where: Base-Base interactions energy: -755.290 where: short stacking energy: -328.403 Base-Backbone interact. energy: -0.919 local terms energy: -323.726114 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -91.143 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1088.823367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.823367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.666185 (E_RNA) where: Base-Base interactions energy: -752.778 where: short stacking energy: -312.565 Base-Backbone interact. energy: -3.904 local terms energy: -334.983827 where: bonds (distance) C4'-P energy: -63.921 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -69.994 flat angles P-C4'-P energy: -53.671 tors. eta vs tors. theta energy: -90.617 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: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1069.199304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.199304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.819817 (E_RNA) where: Base-Base interactions energy: -752.332 where: short stacking energy: -330.511 Base-Backbone interact. energy: 1.064 local terms energy: -318.551810 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -69.334 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -92.248 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: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1066.087111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.087111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.273010 (E_RNA) where: Base-Base interactions energy: -755.040 where: short stacking energy: -324.795 Base-Backbone interact. energy: -1.240 local terms energy: -309.993491 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -66.743 flat angles P-C4'-P energy: -47.823 tors. eta vs tors. theta energy: -88.402 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1024.267895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.267895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.815518 (E_RNA) where: Base-Base interactions energy: -714.937 where: short stacking energy: -299.301 Base-Backbone interact. energy: -0.231 local terms energy: -309.647203 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -44.506 tors. eta vs tors. theta energy: -92.534 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -939.316595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.316595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.675894 (E_RNA) where: Base-Base interactions energy: -645.266 where: short stacking energy: -279.864 Base-Backbone interact. energy: 0.075 local terms energy: -294.485629 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -64.143 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -80.931 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: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -926.433892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.433892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.865532 (E_RNA) where: Base-Base interactions energy: -639.543 where: short stacking energy: -277.671 Base-Backbone interact. energy: 0.450 local terms energy: -288.772835 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -67.847 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -78.546 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -818.203950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.203950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.457242 (E_RNA) where: Base-Base interactions energy: -575.986 where: short stacking energy: -247.436 Base-Backbone interact. energy: -0.565 local terms energy: -242.906427 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -62.413 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -841.830251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.830251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.071157 (E_RNA) where: Base-Base interactions energy: -580.520 where: short stacking energy: -235.637 Base-Backbone interact. energy: -1.455 local terms energy: -261.095974 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -58.563 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -769.042644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.042644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.120188 (E_RNA) where: Base-Base interactions energy: -548.422 where: short stacking energy: -228.437 Base-Backbone interact. energy: -1.677 local terms energy: -220.021221 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1123.802436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.802436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.137037 (E_RNA) where: Base-Base interactions energy: -793.086 where: short stacking energy: -320.633 Base-Backbone interact. energy: 0.964 local terms energy: -335.014241 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -71.410 flat angles P-C4'-P energy: -48.687 tors. eta vs tors. theta energy: -95.759 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: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1058.646834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.646834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.838531 (E_RNA) where: Base-Base interactions energy: -747.861 where: short stacking energy: -308.003 Base-Backbone interact. energy: -0.310 local terms energy: -310.668244 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -88.220 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1088.317889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.317889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.760024 (E_RNA) where: Base-Base interactions energy: -772.611 where: short stacking energy: -323.341 Base-Backbone interact. energy: -1.831 local terms energy: -314.317267 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -67.067 flat angles C4'-P-C4' energy: -69.055 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -90.113 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1025.935838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.935838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.368407 (E_RNA) where: Base-Base interactions energy: -735.673 where: short stacking energy: -315.138 Base-Backbone interact. energy: 4.303 local terms energy: -294.999189 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -92.591 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: 458 Temperature: 1.100000 Total energy: -1030.973261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.973261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.527214 (E_RNA) where: Base-Base interactions energy: -725.236 where: short stacking energy: -313.820 Base-Backbone interact. energy: 0.182 local terms energy: -306.473297 where: bonds (distance) C4'-P energy: -58.949 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -71.113 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -92.410 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: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -944.790937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.790937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.066595 (E_RNA) where: Base-Base interactions energy: -645.307 where: short stacking energy: -291.018 Base-Backbone interact. energy: -2.640 local terms energy: -298.120230 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -68.382 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -85.758 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -903.995627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.995627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.555946 (E_RNA) where: Base-Base interactions energy: -619.682 where: short stacking energy: -259.924 Base-Backbone interact. energy: 0.106 local terms energy: -286.979714 where: bonds (distance) C4'-P energy: -64.255 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -73.969 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: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -877.745923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.745923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.080412 (E_RNA) where: Base-Base interactions energy: -626.137 where: short stacking energy: -260.102 Base-Backbone interact. energy: -0.629 local terms energy: -251.313619 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -73.420 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: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -777.851025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.851025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.730942 (E_RNA) where: Base-Base interactions energy: -548.670 where: short stacking energy: -230.232 Base-Backbone interact. energy: -0.868 local terms energy: -229.192828 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -54.079 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: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -801.522429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.522429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.913552 (E_RNA) where: Base-Base interactions energy: -567.406 where: short stacking energy: -227.333 Base-Backbone interact. energy: 1.430 local terms energy: -235.938084 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1127.568724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.568724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.612408 (E_RNA) where: Base-Base interactions energy: -807.931 where: short stacking energy: -336.748 Base-Backbone interact. energy: 0.115 local terms energy: -321.796890 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -47.217 tors. eta vs tors. theta energy: -91.815 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1111.038438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.038438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.918604 (E_RNA) where: Base-Base interactions energy: -789.866 where: short stacking energy: -326.194 Base-Backbone interact. energy: 1.010 local terms energy: -323.062511 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -69.867 flat angles P-C4'-P energy: -49.146 tors. eta vs tors. theta energy: -91.689 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1044.288725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.288725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.626660 (E_RNA) where: Base-Base interactions energy: -731.788 where: short stacking energy: -312.373 Base-Backbone interact. energy: -3.809 local terms energy: -309.030093 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -73.142 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -77.923 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1036.739176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.739176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.128865 (E_RNA) where: Base-Base interactions energy: -728.898 where: short stacking energy: -306.582 Base-Backbone interact. energy: -0.632 local terms energy: -307.599070 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -52.494 tors. eta vs tors. theta energy: -89.719 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -993.444582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.444582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.981886 (E_RNA) where: Base-Base interactions energy: -699.173 where: short stacking energy: -284.463 Base-Backbone interact. energy: 0.329 local terms energy: -295.137640 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -62.664 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -70.647 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: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -917.435680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.435680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.052434 (E_RNA) where: Base-Base interactions energy: -637.070 where: short stacking energy: -267.501 Base-Backbone interact. energy: -1.697 local terms energy: -279.285047 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -66.065 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -904.246465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.246465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.984753 (E_RNA) where: Base-Base interactions energy: -627.015 where: short stacking energy: -245.643 Base-Backbone interact. energy: -0.739 local terms energy: -278.231237 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -70.959 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -64.966 Dist. restrs. and SS energy: 1.738 (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: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -845.961494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.961494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.791225 (E_RNA) where: Base-Base interactions energy: -582.949 where: short stacking energy: -257.161 Base-Backbone interact. energy: 0.504 local terms energy: -264.346917 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -67.790 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -860.770703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.770703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.645259 (E_RNA) where: Base-Base interactions energy: -596.003 where: short stacking energy: -254.494 Base-Backbone interact. energy: -1.324 local terms energy: -265.318041 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -67.600 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -804.879504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.879504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.721043 (E_RNA) where: Base-Base interactions energy: -547.463 where: short stacking energy: -241.896 Base-Backbone interact. energy: 0.298 local terms energy: -258.556814 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -68.053 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: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1114.542394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.542394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.773276 (E_RNA) where: Base-Base interactions energy: -783.169 where: short stacking energy: -346.775 Base-Backbone interact. energy: -2.305 local terms energy: -329.299577 where: bonds (distance) C4'-P energy: -63.492 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -66.368 flat angles P-C4'-P energy: -48.097 tors. eta vs tors. theta energy: -91.599 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1114.909830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.909830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.432223 (E_RNA) where: Base-Base interactions energy: -787.667 where: short stacking energy: -329.230 Base-Backbone interact. energy: -1.214 local terms energy: -328.551461 where: bonds (distance) C4'-P energy: -64.156 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -67.876 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -96.257 Dist. restrs. and SS energy: 2.522 (S_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: 460 Temperature: 1.000000 Total energy: -1074.871756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.871756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.370477 (E_RNA) where: Base-Base interactions energy: -746.299 where: short stacking energy: -331.719 Base-Backbone interact. energy: 1.373 local terms energy: -330.444836 where: bonds (distance) C4'-P energy: -57.357 bonds (distance) P-C4' energy: -62.222 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -91.880 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: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1034.627519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.627519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.424163 (E_RNA) where: Base-Base interactions energy: -738.462 where: short stacking energy: -303.706 Base-Backbone interact. energy: -0.362 local terms energy: -296.599594 where: bonds (distance) C4'-P energy: -59.780 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -66.446 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -81.693 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -962.076873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.076873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.082622 (E_RNA) where: Base-Base interactions energy: -669.114 where: short stacking energy: -279.776 Base-Backbone interact. energy: 4.495 local terms energy: -298.463635 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -59.332 flat angles C4'-P-C4' energy: -60.180 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -83.546 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: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -960.642967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.642967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.640178 (E_RNA) where: Base-Base interactions energy: -677.324 where: short stacking energy: -285.161 Base-Backbone interact. energy: -1.217 local terms energy: -283.100076 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -59.948 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -76.736 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -897.838628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.838628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.934784 (E_RNA) where: Base-Base interactions energy: -606.158 where: short stacking energy: -244.083 Base-Backbone interact. energy: -0.354 local terms energy: -292.422946 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -65.759 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -47.768 tors. eta vs tors. theta energy: -70.991 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: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -881.135964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.135964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.842476 (E_RNA) where: Base-Base interactions energy: -630.750 where: short stacking energy: -250.083 Base-Backbone interact. energy: -0.051 local terms energy: -251.041553 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -63.271 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -792.245965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.245965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.352936 (E_RNA) where: Base-Base interactions energy: -546.030 where: short stacking energy: -238.193 Base-Backbone interact. energy: -0.082 local terms energy: -247.241286 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -62.733 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -789.388337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.388337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.066889 (E_RNA) where: Base-Base interactions energy: -552.818 where: short stacking energy: -232.743 Base-Backbone interact. energy: 0.581 local terms energy: -238.829378 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -60.942 Dist. restrs. and SS energy: 1.679 (S_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: -1126.405968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.405968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.856264 (E_RNA) where: Base-Base interactions energy: -796.059 where: short stacking energy: -336.498 Base-Backbone interact. energy: -1.986 local terms energy: -329.811994 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -69.238 flat angles C4'-P-C4' energy: -69.748 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -94.098 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1098.737510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.737510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.065704 (E_RNA) where: Base-Base interactions energy: -782.613 where: short stacking energy: -327.133 Base-Backbone interact. energy: -2.436 local terms energy: -314.016495 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -69.326 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: -81.060 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1049.024633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.024633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.620912 (E_RNA) where: Base-Base interactions energy: -744.746 where: short stacking energy: -312.247 Base-Backbone interact. energy: -0.991 local terms energy: -304.883590 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -69.661 flat angles P-C4'-P energy: -51.341 tors. eta vs tors. theta energy: -82.341 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1024.223924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.223924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.330927 (E_RNA) where: Base-Base interactions energy: -715.004 where: short stacking energy: -298.053 Base-Backbone interact. energy: -1.027 local terms energy: -308.299688 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -66.158 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -88.936 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -957.125095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.125095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.479960 (E_RNA) where: Base-Base interactions energy: -682.970 where: short stacking energy: -286.614 Base-Backbone interact. energy: -1.868 local terms energy: -272.641533 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -953.647554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.647554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.109166 (E_RNA) where: Base-Base interactions energy: -667.113 where: short stacking energy: -277.967 Base-Backbone interact. energy: -1.159 local terms energy: -285.836941 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -62.695 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -70.246 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -873.580168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.580168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.473324 (E_RNA) where: Base-Base interactions energy: -609.989 where: short stacking energy: -263.858 Base-Backbone interact. energy: -1.663 local terms energy: -262.821070 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -68.372 Dist. restrs. and SS energy: 0.893 (S_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: 1.250000 Total energy: -831.977053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.977053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.830230 (E_RNA) where: Base-Base interactions energy: -570.714 where: short stacking energy: -243.826 Base-Backbone interact. energy: -1.543 local terms energy: -261.573688 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -61.275 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: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -829.465863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.465863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.349280 (E_RNA) where: Base-Base interactions energy: -600.263 where: short stacking energy: -231.261 Base-Backbone interact. energy: -0.948 local terms energy: -229.139045 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -55.059 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: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -775.881998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.881998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.592561 (E_RNA) where: Base-Base interactions energy: -537.536 where: short stacking energy: -224.430 Base-Backbone interact. energy: 0.018 local terms energy: -243.074082 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 4.711 (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: 462 Temperature: 0.900000 Total energy: -1122.952379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.952379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.214464 (E_RNA) where: Base-Base interactions energy: -794.148 where: short stacking energy: -334.889 Base-Backbone interact. energy: -0.625 local terms energy: -328.441464 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -63.069 flat angles C4'-P-C4' energy: -69.780 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -96.802 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1102.859212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.859212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.244301 (E_RNA) where: Base-Base interactions energy: -774.480 where: short stacking energy: -338.001 Base-Backbone interact. energy: 0.322 local terms energy: -329.086644 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -74.314 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -99.318 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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1047.189690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.189690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.313658 (E_RNA) where: Base-Base interactions energy: -718.544 where: short stacking energy: -307.682 Base-Backbone interact. energy: -0.206 local terms energy: -329.563468 where: bonds (distance) C4'-P energy: -62.348 bonds (distance) P-C4' energy: -62.236 flat angles C4'-P-C4' energy: -74.168 flat angles P-C4'-P energy: -49.958 tors. eta vs tors. theta energy: -80.854 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1029.484236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.484236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.077919 (E_RNA) where: Base-Base interactions energy: -739.125 where: short stacking energy: -301.378 Base-Backbone interact. energy: -0.552 local terms energy: -292.401181 where: bonds (distance) C4'-P energy: -57.409 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -86.880 Dist. restrs. and SS energy: 2.594 (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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -961.611087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.611087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.944662 (E_RNA) where: Base-Base interactions energy: -671.776 where: short stacking energy: -283.812 Base-Backbone interact. energy: -0.861 local terms energy: -289.308107 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -62.396 flat angles P-C4'-P energy: -44.050 tors. eta vs tors. theta energy: -75.946 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -936.018473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.018473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.950768 (E_RNA) where: Base-Base interactions energy: -665.515 where: short stacking energy: -294.655 Base-Backbone interact. energy: 5.274 local terms energy: -276.710286 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -82.847 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -882.953919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.953919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.717243 (E_RNA) where: Base-Base interactions energy: -624.330 where: short stacking energy: -268.476 Base-Backbone interact. energy: 1.108 local terms energy: -260.495490 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -74.141 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: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -824.724633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.724633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.516392 (E_RNA) where: Base-Base interactions energy: -577.153 where: short stacking energy: -244.456 Base-Backbone interact. energy: -1.336 local terms energy: -248.027708 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -58.631 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -813.047494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.047494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.644313 (E_RNA) where: Base-Base interactions energy: -565.465 where: short stacking energy: -222.508 Base-Backbone interact. energy: 0.742 local terms energy: -248.921366 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -43.456 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: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -832.788727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.788727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.503627 (E_RNA) where: Base-Base interactions energy: -577.791 where: short stacking energy: -230.611 Base-Backbone interact. energy: 1.077 local terms energy: -257.789420 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -67.947 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -63.059 Dist. restrs. and SS energy: 1.715 (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: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1122.428450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.428450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.843929 (E_RNA) where: Base-Base interactions energy: -784.737 where: short stacking energy: -329.687 Base-Backbone interact. energy: -1.579 local terms energy: -336.528188 where: bonds (distance) C4'-P energy: -67.810 bonds (distance) P-C4' energy: -64.027 flat angles C4'-P-C4' energy: -68.192 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -89.018 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1100.416248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.416248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.707711 (E_RNA) where: Base-Base interactions energy: -772.966 where: short stacking energy: -348.065 Base-Backbone interact. energy: -2.468 local terms energy: -325.273212 where: bonds (distance) C4'-P energy: -60.196 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -63.800 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -99.097 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: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1065.826972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.826972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.384137 (E_RNA) where: Base-Base interactions energy: -741.975 where: short stacking energy: -318.688 Base-Backbone interact. energy: -0.545 local terms energy: -323.864112 where: bonds (distance) C4'-P energy: -57.974 bonds (distance) P-C4' energy: -61.626 flat angles C4'-P-C4' energy: -66.055 flat angles P-C4'-P energy: -49.942 tors. eta vs tors. theta energy: -88.267 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1024.808295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.808295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.129828 (E_RNA) where: Base-Base interactions energy: -724.508 where: short stacking energy: -304.958 Base-Backbone interact. energy: -0.399 local terms energy: -302.222894 where: bonds (distance) C4'-P energy: -64.117 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -82.682 Dist. restrs. and SS energy: 2.322 (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: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -970.642631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.642631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.217443 (E_RNA) where: Base-Base interactions energy: -689.382 where: short stacking energy: -290.101 Base-Backbone interact. energy: 5.928 local terms energy: -287.763577 where: bonds (distance) C4'-P energy: -56.183 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -80.249 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: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -938.355164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.355164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.309271 (E_RNA) where: Base-Base interactions energy: -656.123 where: short stacking energy: -281.638 Base-Backbone interact. energy: 0.721 local terms energy: -283.907727 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -79.511 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -888.557432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.557432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.708909 (E_RNA) where: Base-Base interactions energy: -620.409 where: short stacking energy: -264.609 Base-Backbone interact. energy: -1.114 local terms energy: -268.185949 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -61.531 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -77.494 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -823.385329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.385329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.237599 (E_RNA) where: Base-Base interactions energy: -576.394 where: short stacking energy: -243.290 Base-Backbone interact. energy: 2.873 local terms energy: -250.716528 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -52.203 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -804.292818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.292818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.554897 (E_RNA) where: Base-Base interactions energy: -570.592 where: short stacking energy: -240.102 Base-Backbone interact. energy: -1.183 local terms energy: -232.779927 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -797.022995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.022995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.626268 (E_RNA) where: Base-Base interactions energy: -562.335 where: short stacking energy: -237.499 Base-Backbone interact. energy: -0.583 local terms energy: -242.707934 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 8.603 (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: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1131.384298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.384298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.864268 (E_RNA) where: Base-Base interactions energy: -801.547 where: short stacking energy: -342.723 Base-Backbone interact. energy: -2.380 local terms energy: -327.937575 where: bonds (distance) C4'-P energy: -58.934 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -67.457 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -100.754 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1112.216573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.216573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.990619 (E_RNA) where: Base-Base interactions energy: -775.346 where: short stacking energy: -337.836 Base-Backbone interact. energy: 3.390 local terms energy: -341.034797 where: bonds (distance) C4'-P energy: -56.806 bonds (distance) P-C4' energy: -67.083 flat angles C4'-P-C4' energy: -77.166 flat angles P-C4'-P energy: -45.352 tors. eta vs tors. theta energy: -94.629 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: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1069.483145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.483145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.059862 (E_RNA) where: Base-Base interactions energy: -738.763 where: short stacking energy: -318.558 Base-Backbone interact. energy: 2.885 local terms energy: -334.182605 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -67.090 flat angles C4'-P-C4' energy: -72.614 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -92.005 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: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -978.966239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.966239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.564021 (E_RNA) where: Base-Base interactions energy: -690.205 where: short stacking energy: -279.609 Base-Backbone interact. energy: -1.671 local terms energy: -289.688175 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -63.524 flat angles C4'-P-C4' energy: -61.251 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -70.176 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -978.979257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.979257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.350992 (E_RNA) where: Base-Base interactions energy: -705.396 where: short stacking energy: -291.040 Base-Backbone interact. energy: 1.934 local terms energy: -275.888917 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -61.020 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -82.458 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -933.138717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.138717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.773837 (E_RNA) where: Base-Base interactions energy: -648.666 where: short stacking energy: -274.908 Base-Backbone interact. energy: -0.059 local terms energy: -285.049124 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -45.582 tors. eta vs tors. theta energy: -83.780 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: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -884.944065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.944065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.530618 (E_RNA) where: Base-Base interactions energy: -627.373 where: short stacking energy: -269.404 Base-Backbone interact. energy: -1.010 local terms energy: -257.148429 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -74.352 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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -849.468269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.468269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.033731 (E_RNA) where: Base-Base interactions energy: -571.627 where: short stacking energy: -257.471 Base-Backbone interact. energy: -0.579 local terms energy: -278.827534 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -72.911 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -837.261267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.261267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.396094 (E_RNA) where: Base-Base interactions energy: -573.207 where: short stacking energy: -264.813 Base-Backbone interact. energy: -1.026 local terms energy: -265.162896 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -68.951 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -795.295436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.295436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.044937 (E_RNA) where: Base-Base interactions energy: -562.612 where: short stacking energy: -228.134 Base-Backbone interact. energy: -0.757 local terms energy: -233.676284 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -54.137 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: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1128.765692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.765692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.524843 (E_RNA) where: Base-Base interactions energy: -781.798 where: short stacking energy: -344.997 Base-Backbone interact. energy: -0.634 local terms energy: -347.092871 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -68.518 flat angles C4'-P-C4' energy: -65.728 flat angles P-C4'-P energy: -54.043 tors. eta vs tors. theta energy: -98.335 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1116.559270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.559270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.824445 (E_RNA) where: Base-Base interactions energy: -779.470 where: short stacking energy: -332.792 Base-Backbone interact. energy: -0.909 local terms energy: -336.445202 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -68.430 flat angles C4'-P-C4' energy: -67.305 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -92.944 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: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1067.270763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.270763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.966043 (E_RNA) where: Base-Base interactions energy: -731.840 where: short stacking energy: -323.310 Base-Backbone interact. energy: -0.993 local terms energy: -335.133217 where: bonds (distance) C4'-P energy: -65.678 bonds (distance) P-C4' energy: -60.181 flat angles C4'-P-C4' energy: -69.607 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -90.337 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: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -998.292031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.292031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.665464 (E_RNA) where: Base-Base interactions energy: -709.405 where: short stacking energy: -294.452 Base-Backbone interact. energy: -0.132 local terms energy: -289.128519 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -78.776 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: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -961.501239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.501239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.123496 (E_RNA) where: Base-Base interactions energy: -676.266 where: short stacking energy: -256.839 Base-Backbone interact. energy: -1.416 local terms energy: -285.441312 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -47.163 tors. eta vs tors. theta energy: -71.131 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -947.843448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.843448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.324658 (E_RNA) where: Base-Base interactions energy: -651.878 where: short stacking energy: -294.616 Base-Backbone interact. energy: 3.058 local terms energy: -299.504376 where: bonds (distance) C4'-P energy: -59.312 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -64.244 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -81.324 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: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -867.487601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.487601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.386886 (E_RNA) where: Base-Base interactions energy: -606.843 where: short stacking energy: -256.601 Base-Backbone interact. energy: 1.045 local terms energy: -263.588765 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -68.475 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -836.020295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.020295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.305205 (E_RNA) where: Base-Base interactions energy: -572.385 where: short stacking energy: -250.498 Base-Backbone interact. energy: -0.499 local terms energy: -264.421116 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -69.006 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -854.761301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.761301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.207869 (E_RNA) where: Base-Base interactions energy: -595.696 where: short stacking energy: -273.150 Base-Backbone interact. energy: 0.351 local terms energy: -259.863265 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -73.823 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -814.199310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.199310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.994956 (E_RNA) where: Base-Base interactions energy: -561.548 where: short stacking energy: -246.545 Base-Backbone interact. energy: -1.296 local terms energy: -253.151164 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -69.434 Dist. restrs. and SS energy: 1.796 (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: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1124.717680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.717680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.324417 (E_RNA) where: Base-Base interactions energy: -795.822 where: short stacking energy: -337.501 Base-Backbone interact. energy: -1.039 local terms energy: -328.462955 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -64.830 flat angles C4'-P-C4' energy: -69.557 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -91.051 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1100.718463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.718463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.197704 (E_RNA) where: Base-Base interactions energy: -780.267 where: short stacking energy: -318.968 Base-Backbone interact. energy: 4.162 local terms energy: -325.092886 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -61.845 flat angles C4'-P-C4' energy: -67.608 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -93.449 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1052.906438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.906438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.322960 (E_RNA) where: Base-Base interactions energy: -724.721 where: short stacking energy: -317.863 Base-Backbone interact. energy: 3.730 local terms energy: -332.331682 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -60.682 flat angles C4'-P-C4' energy: -65.776 flat angles P-C4'-P energy: -53.372 tors. eta vs tors. theta energy: -92.790 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1036.717328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.717328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.580587 (E_RNA) where: Base-Base interactions energy: -731.182 where: short stacking energy: -306.233 Base-Backbone interact. energy: -1.132 local terms energy: -305.266866 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -73.218 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -79.508 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: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -977.343791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.343791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.867703 (E_RNA) where: Base-Base interactions energy: -684.404 where: short stacking energy: -266.421 Base-Backbone interact. energy: -0.915 local terms energy: -294.549369 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -77.444 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: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -964.412906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.412906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.348196 (E_RNA) where: Base-Base interactions energy: -670.607 where: short stacking energy: -297.032 Base-Backbone interact. energy: 1.298 local terms energy: -296.039109 where: bonds (distance) C4'-P energy: -60.193 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -61.640 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -85.019 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: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -880.782490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.782490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.473608 (E_RNA) where: Base-Base interactions energy: -598.007 where: short stacking energy: -258.888 Base-Backbone interact. energy: -1.056 local terms energy: -282.410451 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -848.489530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.489530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.342581 (E_RNA) where: Base-Base interactions energy: -580.411 where: short stacking energy: -253.643 Base-Backbone interact. energy: 1.155 local terms energy: -271.085968 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -61.091 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -74.112 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -833.904515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.904515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.158011 (E_RNA) where: Base-Base interactions energy: -569.222 where: short stacking energy: -248.911 Base-Backbone interact. energy: -3.751 local terms energy: -264.185698 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -70.320 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: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -819.432123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.432123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.401516 (E_RNA) where: Base-Base interactions energy: -572.720 where: short stacking energy: -236.675 Base-Backbone interact. energy: -0.402 local terms energy: -250.279266 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -67.548 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1122.309592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.309592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.867345 (E_RNA) where: Base-Base interactions energy: -796.076 where: short stacking energy: -342.534 Base-Backbone interact. energy: -0.415 local terms energy: -326.376179 where: bonds (distance) C4'-P energy: -61.760 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -65.737 flat angles P-C4'-P energy: -47.603 tors. eta vs tors. theta energy: -95.287 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: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1067.868207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.868207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.512149 (E_RNA) where: Base-Base interactions energy: -735.468 where: short stacking energy: -308.374 Base-Backbone interact. energy: 1.061 local terms energy: -335.105258 where: bonds (distance) C4'-P energy: -61.470 bonds (distance) P-C4' energy: -63.521 flat angles C4'-P-C4' energy: -69.916 flat angles P-C4'-P energy: -49.259 tors. eta vs tors. theta energy: -90.940 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: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1102.260195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.260195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.920324 (E_RNA) where: Base-Base interactions energy: -770.858 where: short stacking energy: -314.150 Base-Backbone interact. energy: 1.492 local terms energy: -333.554783 where: bonds (distance) C4'-P energy: -59.775 bonds (distance) P-C4' energy: -61.552 flat angles C4'-P-C4' energy: -69.687 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -91.487 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1020.958542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.958542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.776110 (E_RNA) where: Base-Base interactions energy: -732.869 where: short stacking energy: -294.208 Base-Backbone interact. energy: -0.465 local terms energy: -288.442055 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -85.491 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: 467 Temperature: 1.100000 Total energy: -1002.945651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.945651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.404443 (E_RNA) where: Base-Base interactions energy: -692.600 where: short stacking energy: -303.879 Base-Backbone interact. energy: -0.687 local terms energy: -312.117517 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -67.984 flat angles C4'-P-C4' energy: -62.863 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -87.102 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: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -975.325467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.325467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.157206 (E_RNA) where: Base-Base interactions energy: -677.641 where: short stacking energy: -305.088 Base-Backbone interact. energy: -0.230 local terms energy: -298.286747 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -86.706 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -852.523899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.523899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.468279 (E_RNA) where: Base-Base interactions energy: -606.691 where: short stacking energy: -250.323 Base-Backbone interact. energy: -0.443 local terms energy: -246.334073 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -58.510 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -63.038 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: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -873.143180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.143180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.140935 (E_RNA) where: Base-Base interactions energy: -603.399 where: short stacking energy: -266.544 Base-Backbone interact. energy: -0.436 local terms energy: -270.305922 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -58.815 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -67.049 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -875.155190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.155190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.088128 (E_RNA) where: Base-Base interactions energy: -586.754 where: short stacking energy: -255.976 Base-Backbone interact. energy: -1.602 local terms energy: -288.732000 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -62.859 flat angles C4'-P-C4' energy: -65.163 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -77.337 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -769.964599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.964599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.676603 (E_RNA) where: Base-Base interactions energy: -525.875 where: short stacking energy: -219.064 Base-Backbone interact. energy: -2.013 local terms energy: -243.789258 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -64.334 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 1.712 (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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1136.909167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.909167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.235141 (E_RNA) where: Base-Base interactions energy: -804.360 where: short stacking energy: -344.034 Base-Backbone interact. energy: -1.680 local terms energy: -331.195499 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -79.255 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -92.084 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: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1060.745489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.745489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.109629 (E_RNA) where: Base-Base interactions energy: -725.362 where: short stacking energy: -320.094 Base-Backbone interact. energy: -1.641 local terms energy: -334.106780 where: bonds (distance) C4'-P energy: -65.022 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -94.606 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: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1087.277101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.277101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.194419 (E_RNA) where: Base-Base interactions energy: -747.832 where: short stacking energy: -310.443 Base-Backbone interact. energy: 0.321 local terms energy: -340.683822 where: bonds (distance) C4'-P energy: -59.493 bonds (distance) P-C4' energy: -70.718 flat angles C4'-P-C4' energy: -69.702 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -90.272 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1012.743531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.743531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.143187 (E_RNA) where: Base-Base interactions energy: -717.040 where: short stacking energy: -293.513 Base-Backbone interact. energy: -0.206 local terms energy: -295.896574 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -62.923 flat angles P-C4'-P energy: -47.485 tors. eta vs tors. theta energy: -76.967 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: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1008.668896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.668896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.588119 (E_RNA) where: Base-Base interactions energy: -696.148 where: short stacking energy: -298.081 Base-Backbone interact. energy: 1.685 local terms energy: -316.124875 where: bonds (distance) C4'-P energy: -60.139 bonds (distance) P-C4' energy: -62.817 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -48.108 tors. eta vs tors. theta energy: -79.960 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: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -919.681835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.681835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.389029 (E_RNA) where: Base-Base interactions energy: -631.601 where: short stacking energy: -269.445 Base-Backbone interact. energy: 0.142 local terms energy: -288.930000 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -63.413 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -76.810 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -881.805669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.805669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.716884 (E_RNA) where: Base-Base interactions energy: -606.722 where: short stacking energy: -262.564 Base-Backbone interact. energy: 0.430 local terms energy: -281.424797 where: bonds (distance) C4'-P energy: -56.879 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -46.524 tors. eta vs tors. theta energy: -64.037 Dist. restrs. and SS energy: 5.911 (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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -856.722347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.722347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.411158 (E_RNA) where: Base-Base interactions energy: -612.937 where: short stacking energy: -254.499 Base-Backbone interact. energy: -0.120 local terms energy: -244.354736 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -63.677 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: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -785.461567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.461567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.582096 (E_RNA) where: Base-Base interactions energy: -550.012 where: short stacking energy: -230.518 Base-Backbone interact. energy: -1.973 local terms energy: -236.597457 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -63.413 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: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -792.416112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.416112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.815036 (E_RNA) where: Base-Base interactions energy: -558.201 where: short stacking energy: -229.376 Base-Backbone interact. energy: -0.344 local terms energy: -234.269817 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -53.705 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: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1145.935403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.935403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.813293 (E_RNA) where: Base-Base interactions energy: -804.931 where: short stacking energy: -342.465 Base-Backbone interact. energy: -1.255 local terms energy: -340.627575 where: bonds (distance) C4'-P energy: -65.166 bonds (distance) P-C4' energy: -62.670 flat angles C4'-P-C4' energy: -70.747 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -102.559 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: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1116.620481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.620481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.973352 (E_RNA) where: Base-Base interactions energy: -772.515 where: short stacking energy: -336.022 Base-Backbone interact. energy: -3.043 local terms energy: -341.415590 where: bonds (distance) C4'-P energy: -59.239 bonds (distance) P-C4' energy: -58.719 flat angles C4'-P-C4' energy: -74.662 flat angles P-C4'-P energy: -51.091 tors. eta vs tors. theta energy: -97.704 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1082.911376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.911376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.262061 (E_RNA) where: Base-Base interactions energy: -743.265 where: short stacking energy: -321.237 Base-Backbone interact. energy: -1.646 local terms energy: -338.351639 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -58.647 flat angles C4'-P-C4' energy: -65.917 flat angles P-C4'-P energy: -54.620 tors. eta vs tors. theta energy: -97.405 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1002.571640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.571640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.078627 (E_RNA) where: Base-Base interactions energy: -733.044 where: short stacking energy: -317.784 Base-Backbone interact. energy: 1.535 local terms energy: -272.569767 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -66.084 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -81.804 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -996.818356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.818356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.116920 (E_RNA) where: Base-Base interactions energy: -707.520 where: short stacking energy: -280.759 Base-Backbone interact. energy: -1.590 local terms energy: -289.006130 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -63.363 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -77.778 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -966.829591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.829591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.443551 (E_RNA) where: Base-Base interactions energy: -691.095 where: short stacking energy: -281.684 Base-Backbone interact. energy: 0.095 local terms energy: -276.443223 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -59.657 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -79.094 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -858.213931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.213931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.442079 (E_RNA) where: Base-Base interactions energy: -579.717 where: short stacking energy: -241.064 Base-Backbone interact. energy: 1.436 local terms energy: -280.161486 where: bonds (distance) C4'-P energy: -57.749 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -62.645 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -852.211494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.211494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.311364 (E_RNA) where: Base-Base interactions energy: -602.570 where: short stacking energy: -262.840 Base-Backbone interact. energy: 0.117 local terms energy: -250.858734 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -62.769 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: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -818.580347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.580347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.560910 (E_RNA) where: Base-Base interactions energy: -578.675 where: short stacking energy: -235.157 Base-Backbone interact. energy: -1.132 local terms energy: -242.754303 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -802.309348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.309348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.513544 (E_RNA) where: Base-Base interactions energy: -552.933 where: short stacking energy: -236.092 Base-Backbone interact. energy: -0.652 local terms energy: -249.928731 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -59.197 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: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1130.633227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.633227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.261371 (E_RNA) where: Base-Base interactions energy: -797.983 where: short stacking energy: -339.732 Base-Backbone interact. energy: 0.919 local terms energy: -334.197659 where: bonds (distance) C4'-P energy: -62.599 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -78.327 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -95.040 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: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1101.516979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.516979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.097244 (E_RNA) where: Base-Base interactions energy: -792.156 where: short stacking energy: -331.054 Base-Backbone interact. energy: -0.801 local terms energy: -309.141035 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -62.086 flat angles P-C4'-P energy: -45.308 tors. eta vs tors. theta energy: -94.131 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: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1056.040639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.040639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.880311 (E_RNA) where: Base-Base interactions energy: -737.330 where: short stacking energy: -322.340 Base-Backbone interact. energy: -1.603 local terms energy: -317.946948 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -63.081 flat angles C4'-P-C4' energy: -67.738 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -93.970 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: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1005.732777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.732777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.714621 (E_RNA) where: Base-Base interactions energy: -715.326 where: short stacking energy: -282.261 Base-Backbone interact. energy: 1.274 local terms energy: -293.662441 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -85.556 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: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1014.463511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.463511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.537330 (E_RNA) where: Base-Base interactions energy: -709.428 where: short stacking energy: -300.640 Base-Backbone interact. energy: -3.015 local terms energy: -303.094757 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -48.641 tors. eta vs tors. theta energy: -89.337 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -977.403447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.403447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.811475 (E_RNA) where: Base-Base interactions energy: -704.281 where: short stacking energy: -278.538 Base-Backbone interact. energy: -2.942 local terms energy: -270.588739 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -80.796 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -872.142698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.142698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.473454 (E_RNA) where: Base-Base interactions energy: -609.506 where: short stacking energy: -240.709 Base-Backbone interact. energy: 0.115 local terms energy: -264.081899 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -66.199 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: 470 Temperature: 1.250000 Total energy: -837.140536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.140536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.068227 (E_RNA) where: Base-Base interactions energy: -570.963 where: short stacking energy: -240.199 Base-Backbone interact. energy: -1.173 local terms energy: -265.932744 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -59.594 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: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -842.468177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.468177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.750355 (E_RNA) where: Base-Base interactions energy: -587.819 where: short stacking energy: -241.171 Base-Backbone interact. energy: -1.311 local terms energy: -253.620256 where: bonds (distance) C4'-P energy: -56.642 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -53.308 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -773.814367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.814367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.912501 (E_RNA) where: Base-Base interactions energy: -543.348 where: short stacking energy: -224.217 Base-Backbone interact. energy: -0.691 local terms energy: -231.873675 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -56.389 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1130.131443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.131443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.379471 (E_RNA) where: Base-Base interactions energy: -794.802 where: short stacking energy: -340.875 Base-Backbone interact. energy: -1.783 local terms energy: -333.795079 where: bonds (distance) C4'-P energy: -62.241 bonds (distance) P-C4' energy: -65.709 flat angles C4'-P-C4' energy: -69.301 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -89.439 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1071.539620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.539620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.159088 (E_RNA) where: Base-Base interactions energy: -760.940 where: short stacking energy: -337.095 Base-Backbone interact. energy: -2.140 local terms energy: -309.079077 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -59.762 flat angles C4'-P-C4' energy: -63.260 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -98.720 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: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1055.427880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.427880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.024070 (E_RNA) where: Base-Base interactions energy: -742.764 where: short stacking energy: -327.053 Base-Backbone interact. energy: -1.593 local terms energy: -311.666456 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -64.388 flat angles C4'-P-C4' energy: -70.412 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -84.719 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: 471 Temperature: 1.050000 Total energy: -1031.747554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.747554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.170638 (E_RNA) where: Base-Base interactions energy: -722.183 where: short stacking energy: -306.256 Base-Backbone interact. energy: -3.297 local terms energy: -306.690413 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -70.696 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -80.130 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: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -992.798638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.798638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.525981 (E_RNA) where: Base-Base interactions energy: -707.406 where: short stacking energy: -287.302 Base-Backbone interact. energy: -2.065 local terms energy: -286.055080 where: bonds (distance) C4'-P energy: -58.621 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -76.675 Dist. restrs. and SS energy: 2.727 (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: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -975.369388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.369388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.987548 (E_RNA) where: Base-Base interactions energy: -675.053 where: short stacking energy: -294.664 Base-Backbone interact. energy: -2.348 local terms energy: -301.586744 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -83.034 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -874.488544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.488544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.203206 (E_RNA) where: Base-Base interactions energy: -615.110 where: short stacking energy: -242.413 Base-Backbone interact. energy: -2.216 local terms energy: -257.877081 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -847.226478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.226478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.716473 (E_RNA) where: Base-Base interactions energy: -595.833 where: short stacking energy: -258.943 Base-Backbone interact. energy: -0.884 local terms energy: -250.999607 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -43.347 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -847.363765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.363765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.264055 (E_RNA) where: Base-Base interactions energy: -584.473 where: short stacking energy: -253.895 Base-Backbone interact. energy: -1.775 local terms energy: -262.016254 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -73.205 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -743.811352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.811352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.159603 (E_RNA) where: Base-Base interactions energy: -516.182 where: short stacking energy: -194.729 Base-Backbone interact. energy: -0.300 local terms energy: -231.676962 where: bonds (distance) C4'-P energy: -60.170 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 4.348 (S_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: -1117.784444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.784444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.101418 (E_RNA) where: Base-Base interactions energy: -783.906 where: short stacking energy: -343.986 Base-Backbone interact. energy: -1.913 local terms energy: -332.282546 where: bonds (distance) C4'-P energy: -61.505 bonds (distance) P-C4' energy: -61.675 flat angles C4'-P-C4' energy: -70.736 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -93.702 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: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1048.039088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.039088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.572623 (E_RNA) where: Base-Base interactions energy: -738.641 where: short stacking energy: -310.230 Base-Backbone interact. energy: -2.076 local terms energy: -307.855622 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -65.986 flat angles C4'-P-C4' energy: -63.007 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -80.953 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: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1040.242322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.242322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.456111 (E_RNA) where: Base-Base interactions energy: -737.403 where: short stacking energy: -317.513 Base-Backbone interact. energy: -1.846 local terms energy: -305.206971 where: bonds (distance) C4'-P energy: -54.189 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -62.671 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -90.461 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1011.401646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.401646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.995095 (E_RNA) where: Base-Base interactions energy: -706.922 where: short stacking energy: -300.573 Base-Backbone interact. energy: -1.132 local terms energy: -303.940861 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -63.721 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -79.685 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: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -983.896302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.896302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.593920 (E_RNA) where: Base-Base interactions energy: -680.705 where: short stacking energy: -271.033 Base-Backbone interact. energy: -0.849 local terms energy: -303.039230 where: bonds (distance) C4'-P energy: -59.031 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -70.515 flat angles P-C4'-P energy: -46.063 tors. eta vs tors. theta energy: -76.462 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: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -960.205497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.205497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.455491 (E_RNA) where: Base-Base interactions energy: -676.806 where: short stacking energy: -281.265 Base-Backbone interact. energy: -0.856 local terms energy: -284.793240 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -60.651 flat angles C4'-P-C4' energy: -67.088 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -76.265 Dist. restrs. and SS energy: 2.250 (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: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -932.674217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.674217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.042471 (E_RNA) where: Base-Base interactions energy: -654.527 where: short stacking energy: -265.452 Base-Backbone interact. energy: 0.518 local terms energy: -279.034297 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -843.019781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.019781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.446571 (E_RNA) where: Base-Base interactions energy: -597.867 where: short stacking energy: -265.729 Base-Backbone interact. energy: -1.622 local terms energy: -243.956689 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -70.114 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -815.252618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.252618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.046450 (E_RNA) where: Base-Base interactions energy: -572.605 where: short stacking energy: -240.643 Base-Backbone interact. energy: 0.748 local terms energy: -245.189049 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -68.048 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: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -765.348222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.348222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.834198 (E_RNA) where: Base-Base interactions energy: -550.486 where: short stacking energy: -235.764 Base-Backbone interact. energy: 0.347 local terms energy: -216.694809 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -55.478 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: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1111.652696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.652696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.039034 (E_RNA) where: Base-Base interactions energy: -768.404 where: short stacking energy: -335.769 Base-Backbone interact. energy: -2.235 local terms energy: -341.399463 where: bonds (distance) C4'-P energy: -61.856 bonds (distance) P-C4' energy: -64.962 flat angles C4'-P-C4' energy: -74.336 flat angles P-C4'-P energy: -49.492 tors. eta vs tors. theta energy: -90.753 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1085.376768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.376768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.680692 (E_RNA) where: Base-Base interactions energy: -759.055 where: short stacking energy: -336.011 Base-Backbone interact. energy: 0.393 local terms energy: -331.018785 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -93.704 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1054.051288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.051288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.187883 (E_RNA) where: Base-Base interactions energy: -732.040 where: short stacking energy: -309.677 Base-Backbone interact. energy: 0.123 local terms energy: -322.270693 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -69.725 flat angles P-C4'-P energy: -51.062 tors. eta vs tors. theta energy: -89.448 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: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1014.775281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.775281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.024314 (E_RNA) where: Base-Base interactions energy: -710.470 where: short stacking energy: -303.755 Base-Backbone interact. energy: 0.095 local terms energy: -304.649250 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -69.403 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -79.337 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: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -986.401375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.401375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.010450 (E_RNA) where: Base-Base interactions energy: -693.520 where: short stacking energy: -286.313 Base-Backbone interact. energy: 2.773 local terms energy: -296.264259 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -82.188 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: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -967.687535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.687535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.769258 (E_RNA) where: Base-Base interactions energy: -683.422 where: short stacking energy: -283.977 Base-Backbone interact. energy: 2.916 local terms energy: -289.263017 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -62.280 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -78.021 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: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -928.637149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.637149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.797181 (E_RNA) where: Base-Base interactions energy: -668.554 where: short stacking energy: -284.544 Base-Backbone interact. energy: -2.159 local terms energy: -258.084048 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -74.066 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: 473 Temperature: 1.250000 Total energy: -925.735300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.735300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.345374 (E_RNA) where: Base-Base interactions energy: -653.286 where: short stacking energy: -300.288 Base-Backbone interact. energy: -1.393 local terms energy: -271.666576 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -78.521 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -832.209511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.209511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.124319 (E_RNA) where: Base-Base interactions energy: -589.155 where: short stacking energy: -241.542 Base-Backbone interact. energy: 1.590 local terms energy: -245.559410 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -63.811 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: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -810.487140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.487140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.143668 (E_RNA) where: Base-Base interactions energy: -580.480 where: short stacking energy: -233.292 Base-Backbone interact. energy: 0.231 local terms energy: -230.894304 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1119.743072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.743072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.189498 (E_RNA) where: Base-Base interactions energy: -782.069 where: short stacking energy: -330.273 Base-Backbone interact. energy: -0.317 local terms energy: -337.803016 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -67.980 flat angles P-C4'-P energy: -49.776 tors. eta vs tors. theta energy: -94.800 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: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1090.231017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.231017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.428679 (E_RNA) where: Base-Base interactions energy: -755.333 where: short stacking energy: -326.918 Base-Backbone interact. energy: -0.254 local terms energy: -334.842164 where: bonds (distance) C4'-P energy: -60.227 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -71.917 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -94.761 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: 474 Temperature: 1.000000 Total energy: -1025.763575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.763575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.029590 (E_RNA) where: Base-Base interactions energy: -712.815 where: short stacking energy: -318.228 Base-Backbone interact. energy: 5.347 local terms energy: -318.561097 where: bonds (distance) C4'-P energy: -53.079 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -65.882 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -89.033 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1036.617674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.617674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.791815 (E_RNA) where: Base-Base interactions energy: -728.808 where: short stacking energy: -301.079 Base-Backbone interact. energy: -0.561 local terms energy: -307.422432 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -64.079 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -90.585 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -968.623057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.623057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.298750 (E_RNA) where: Base-Base interactions energy: -691.020 where: short stacking energy: -274.028 Base-Backbone interact. energy: -1.842 local terms energy: -278.436736 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -77.462 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -985.377221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.377221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.267764 (E_RNA) where: Base-Base interactions energy: -693.591 where: short stacking energy: -310.245 Base-Backbone interact. energy: -1.412 local terms energy: -291.264577 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -83.733 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: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -907.246567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.246567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.819876 (E_RNA) where: Base-Base interactions energy: -623.260 where: short stacking energy: -268.715 Base-Backbone interact. energy: 0.146 local terms energy: -285.705955 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -68.061 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -72.411 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: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -872.875811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.875811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.544888 (E_RNA) where: Base-Base interactions energy: -616.568 where: short stacking energy: -265.359 Base-Backbone interact. energy: -1.839 local terms energy: -255.137541 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -72.046 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -824.019411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.019411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.341917 (E_RNA) where: Base-Base interactions energy: -564.749 where: short stacking energy: -244.435 Base-Backbone interact. energy: -1.725 local terms energy: -258.868070 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -65.824 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -813.445788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.445788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.145809 (E_RNA) where: Base-Base interactions energy: -555.111 where: short stacking energy: -239.129 Base-Backbone interact. energy: -1.908 local terms energy: -257.126592 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -64.945 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1117.066633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.066633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.356949 (E_RNA) where: Base-Base interactions energy: -778.735 where: short stacking energy: -331.691 Base-Backbone interact. energy: -1.814 local terms energy: -336.807434 where: bonds (distance) C4'-P energy: -57.839 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -51.589 tors. eta vs tors. theta energy: -95.914 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: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1044.696405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.696405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.488209 (E_RNA) where: Base-Base interactions energy: -739.088 where: short stacking energy: -308.412 Base-Backbone interact. energy: 1.786 local terms energy: -308.185747 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -61.244 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -49.706 tors. eta vs tors. theta energy: -81.306 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: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1031.462306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.462306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.995675 (E_RNA) where: Base-Base interactions energy: -727.497 where: short stacking energy: -308.129 Base-Backbone interact. energy: 4.285 local terms energy: -308.784053 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -80.731 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: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1062.398880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.398880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.990055 (E_RNA) where: Base-Base interactions energy: -734.743 where: short stacking energy: -319.177 Base-Backbone interact. energy: 0.620 local terms energy: -328.866977 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -63.906 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -48.748 tors. eta vs tors. theta energy: -90.535 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: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -963.408220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.408220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.417681 (E_RNA) where: Base-Base interactions energy: -684.363 where: short stacking energy: -251.436 Base-Backbone interact. energy: -0.642 local terms energy: -280.413384 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -71.679 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -963.953107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.953107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.019549 (E_RNA) where: Base-Base interactions energy: -673.993 where: short stacking energy: -280.760 Base-Backbone interact. energy: -2.574 local terms energy: -288.452888 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -66.694 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -80.895 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: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -921.966892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.966892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.470860 (E_RNA) where: Base-Base interactions energy: -648.829 where: short stacking energy: -271.950 Base-Backbone interact. energy: 0.008 local terms energy: -273.649751 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -71.517 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: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -827.538677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.538677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.776839 (E_RNA) where: Base-Base interactions energy: -564.097 where: short stacking energy: -231.135 Base-Backbone interact. energy: -0.215 local terms energy: -264.465003 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -61.201 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -836.522891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.522891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.178556 (E_RNA) where: Base-Base interactions energy: -570.286 where: short stacking energy: -243.259 Base-Backbone interact. energy: 6.562 local terms energy: -273.454095 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -57.578 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -788.731792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.731792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.782045 (E_RNA) where: Base-Base interactions energy: -560.619 where: short stacking energy: -237.524 Base-Backbone interact. energy: -0.251 local terms energy: -228.912473 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -57.781 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: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1126.710832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.710832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.854147 (E_RNA) where: Base-Base interactions energy: -785.931 where: short stacking energy: -332.185 Base-Backbone interact. energy: 0.122 local terms energy: -341.044719 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -64.715 flat angles C4'-P-C4' energy: -72.288 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -95.601 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1070.886957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.886957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.194779 (E_RNA) where: Base-Base interactions energy: -742.104 where: short stacking energy: -330.042 Base-Backbone interact. energy: 4.183 local terms energy: -333.273718 where: bonds (distance) C4'-P energy: -66.851 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -72.156 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -97.566 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: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1095.440156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.440156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.697801 (E_RNA) where: Base-Base interactions energy: -761.797 where: short stacking energy: -338.056 Base-Backbone interact. energy: -1.571 local terms energy: -333.329891 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -71.594 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -94.410 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -984.539365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.539365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.051790 (E_RNA) where: Base-Base interactions energy: -682.796 where: short stacking energy: -284.612 Base-Backbone interact. energy: -1.359 local terms energy: -300.896975 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -64.661 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -83.408 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: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -962.519191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.519191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.757955 (E_RNA) where: Base-Base interactions energy: -678.561 where: short stacking energy: -281.213 Base-Backbone interact. energy: 1.449 local terms energy: -287.645092 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -79.288 Dist. restrs. and SS energy: 2.239 (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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -948.820721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.820721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.606769 (E_RNA) where: Base-Base interactions energy: -683.186 where: short stacking energy: -272.234 Base-Backbone interact. energy: -2.367 local terms energy: -264.053370 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -72.882 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -853.801570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.801570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.571708 (E_RNA) where: Base-Base interactions energy: -595.468 where: short stacking energy: -241.653 Base-Backbone interact. energy: -0.048 local terms energy: -261.055189 where: bonds (distance) C4'-P energy: -55.367 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -56.721 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -926.231538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.231538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.764681 (E_RNA) where: Base-Base interactions energy: -643.705 where: short stacking energy: -257.546 Base-Backbone interact. energy: -2.369 local terms energy: -280.691088 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -81.025 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: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -826.494981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.494981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.677299 (E_RNA) where: Base-Base interactions energy: -569.572 where: short stacking energy: -234.258 Base-Backbone interact. energy: -0.378 local terms energy: -258.727711 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -66.377 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -808.504865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.504865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.895744 (E_RNA) where: Base-Base interactions energy: -551.752 where: short stacking energy: -223.688 Base-Backbone interact. energy: 0.336 local terms energy: -258.479366 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -62.443 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1142.718350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.718350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.358542 (E_RNA) where: Base-Base interactions energy: -804.044 where: short stacking energy: -344.427 Base-Backbone interact. energy: 0.840 local terms energy: -340.153824 where: bonds (distance) C4'-P energy: -61.935 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -73.214 flat angles P-C4'-P energy: -50.283 tors. eta vs tors. theta energy: -97.626 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1095.562546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.562546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.220918 (E_RNA) where: Base-Base interactions energy: -772.073 where: short stacking energy: -320.395 Base-Backbone interact. energy: 6.759 local terms energy: -330.906639 where: bonds (distance) C4'-P energy: -62.005 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -68.315 flat angles P-C4'-P energy: -47.295 tors. eta vs tors. theta energy: -96.038 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: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1039.923481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.923481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.765009 (E_RNA) where: Base-Base interactions energy: -729.913 where: short stacking energy: -315.041 Base-Backbone interact. energy: 3.591 local terms energy: -314.442606 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -69.245 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -86.394 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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1009.739174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.739174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.049435 (E_RNA) where: Base-Base interactions energy: -714.938 where: short stacking energy: -291.039 Base-Backbone interact. energy: 1.306 local terms energy: -296.417362 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -62.335 flat angles C4'-P-C4' energy: -70.522 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -80.488 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: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -967.533370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.533370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.699946 (E_RNA) where: Base-Base interactions energy: -697.190 where: short stacking energy: -296.116 Base-Backbone interact. energy: -0.242 local terms energy: -271.268162 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -83.716 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -956.921266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.921266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.117435 (E_RNA) where: Base-Base interactions energy: -665.805 where: short stacking energy: -268.342 Base-Backbone interact. energy: -0.386 local terms energy: -290.926747 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -68.083 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -77.402 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -872.124646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.124646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.873612 (E_RNA) where: Base-Base interactions energy: -591.622 where: short stacking energy: -264.145 Base-Backbone interact. energy: -1.642 local terms energy: -279.610176 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -77.590 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -885.416595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.416595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.269342 (E_RNA) where: Base-Base interactions energy: -616.349 where: short stacking energy: -247.431 Base-Backbone interact. energy: -1.406 local terms energy: -268.514075 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -70.187 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: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -834.986796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.986796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.366460 (E_RNA) where: Base-Base interactions energy: -596.862 where: short stacking energy: -236.229 Base-Backbone interact. energy: -1.824 local terms energy: -236.680293 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -804.184084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.184084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.435932 (E_RNA) where: Base-Base interactions energy: -556.833 where: short stacking energy: -233.040 Base-Backbone interact. energy: 0.078 local terms energy: -248.681248 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -63.904 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: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1122.617638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.617638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.084169 (E_RNA) where: Base-Base interactions energy: -781.517 where: short stacking energy: -324.794 Base-Backbone interact. energy: -2.195 local terms energy: -339.371982 where: bonds (distance) C4'-P energy: -66.274 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -70.837 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -94.978 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1111.162620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.162620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.651648 (E_RNA) where: Base-Base interactions energy: -764.656 where: short stacking energy: -337.923 Base-Backbone interact. energy: 3.030 local terms energy: -350.025107 where: bonds (distance) C4'-P energy: -66.115 bonds (distance) P-C4' energy: -63.443 flat angles C4'-P-C4' energy: -69.805 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -98.062 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: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1065.438886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.438886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.590261 (E_RNA) where: Base-Base interactions energy: -743.587 where: short stacking energy: -304.212 Base-Backbone interact. energy: -1.024 local terms energy: -320.979106 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -70.276 flat angles P-C4'-P energy: -54.694 tors. eta vs tors. theta energy: -89.598 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1030.757647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.757647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.180026 (E_RNA) where: Base-Base interactions energy: -732.920 where: short stacking energy: -309.580 Base-Backbone interact. energy: 1.240 local terms energy: -300.500090 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -64.970 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -86.892 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: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -951.925935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.925935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.711923 (E_RNA) where: Base-Base interactions energy: -656.802 where: short stacking energy: -282.885 Base-Backbone interact. energy: -1.636 local terms energy: -294.273960 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -66.232 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -75.815 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -955.223825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.223825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.308115 (E_RNA) where: Base-Base interactions energy: -673.576 where: short stacking energy: -276.714 Base-Backbone interact. energy: -0.059 local terms energy: -282.673185 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -63.493 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -879.870697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.870697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.554793 (E_RNA) where: Base-Base interactions energy: -603.278 where: short stacking energy: -265.997 Base-Backbone interact. energy: -1.009 local terms energy: -276.267098 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -66.999 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: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -821.670437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.670437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.100030 (E_RNA) where: Base-Base interactions energy: -565.830 where: short stacking energy: -234.884 Base-Backbone interact. energy: -1.325 local terms energy: -254.945502 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -61.619 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -831.769034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.769034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.151690 (E_RNA) where: Base-Base interactions energy: -596.708 where: short stacking energy: -249.130 Base-Backbone interact. energy: -2.273 local terms energy: -234.170410 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -805.711564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.711564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.027558 (E_RNA) where: Base-Base interactions energy: -578.244 where: short stacking energy: -251.635 Base-Backbone interact. energy: -0.994 local terms energy: -227.790046 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -55.749 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: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1129.171494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.171494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.443862 (E_RNA) where: Base-Base interactions energy: -796.314 where: short stacking energy: -335.163 Base-Backbone interact. energy: -2.380 local terms energy: -330.749592 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -67.545 flat angles C4'-P-C4' energy: -72.795 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -99.146 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1113.774851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.774851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.258935 (E_RNA) where: Base-Base interactions energy: -785.046 where: short stacking energy: -353.448 Base-Backbone interact. energy: 1.185 local terms energy: -330.398413 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -67.674 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -99.135 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: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1073.786453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.786453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.059514 (E_RNA) where: Base-Base interactions energy: -751.541 where: short stacking energy: -324.441 Base-Backbone interact. energy: -0.840 local terms energy: -321.678613 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -96.015 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -976.843348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.843348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.557421 (E_RNA) where: Base-Base interactions energy: -674.390 where: short stacking energy: -293.277 Base-Backbone interact. energy: -2.466 local terms energy: -300.701721 where: bonds (distance) C4'-P energy: -63.599 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -63.260 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -70.310 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: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -974.596041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.596041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.270123 (E_RNA) where: Base-Base interactions energy: -685.439 where: short stacking energy: -289.107 Base-Backbone interact. energy: -0.624 local terms energy: -290.206339 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -64.428 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -82.232 Dist. restrs. and SS energy: 1.674 (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: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -969.652456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.652456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.307197 (E_RNA) where: Base-Base interactions energy: -700.060 where: short stacking energy: -271.550 Base-Backbone interact. energy: -1.208 local terms energy: -269.038874 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -63.260 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -865.855295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.855295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.898962 (E_RNA) where: Base-Base interactions energy: -600.754 where: short stacking energy: -268.762 Base-Backbone interact. energy: 1.220 local terms energy: -267.364683 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -70.610 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -841.226228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.226228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.986927 (E_RNA) where: Base-Base interactions energy: -590.696 where: short stacking energy: -237.043 Base-Backbone interact. energy: 0.505 local terms energy: -251.796270 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -62.393 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: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -824.114094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.114094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.880795 (E_RNA) where: Base-Base interactions energy: -586.875 where: short stacking energy: -241.762 Base-Backbone interact. energy: -1.161 local terms energy: -236.845512 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -826.054877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.054877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.411055 (E_RNA) where: Base-Base interactions energy: -576.207 where: short stacking energy: -247.216 Base-Backbone interact. energy: -0.934 local terms energy: -250.269632 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -60.527 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1128.570887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.570887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.926447 (E_RNA) where: Base-Base interactions energy: -777.325 where: short stacking energy: -330.875 Base-Backbone interact. energy: -0.891 local terms energy: -350.710137 where: bonds (distance) C4'-P energy: -61.952 bonds (distance) P-C4' energy: -65.169 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -96.447 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1103.602366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.602366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.061159 (E_RNA) where: Base-Base interactions energy: -766.942 where: short stacking energy: -329.676 Base-Backbone interact. energy: 3.744 local terms energy: -340.863521 where: bonds (distance) C4'-P energy: -62.600 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -79.975 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -92.887 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1063.623326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.623326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.859766 (E_RNA) where: Base-Base interactions energy: -731.724 where: short stacking energy: -317.606 Base-Backbone interact. energy: 0.904 local terms energy: -334.039478 where: bonds (distance) C4'-P energy: -65.390 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -67.601 flat angles P-C4'-P energy: -52.119 tors. eta vs tors. theta energy: -93.510 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: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1019.860823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.860823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.458400 (E_RNA) where: Base-Base interactions energy: -709.587 where: short stacking energy: -313.451 Base-Backbone interact. energy: 1.762 local terms energy: -312.632691 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -67.655 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -92.485 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: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -984.530936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.530936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.440731 (E_RNA) where: Base-Base interactions energy: -682.114 where: short stacking energy: -280.877 Base-Backbone interact. energy: -1.323 local terms energy: -302.003231 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -68.303 flat angles P-C4'-P energy: -46.460 tors. eta vs tors. theta energy: -76.224 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: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -928.666288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.666288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.724253 (E_RNA) where: Base-Base interactions energy: -642.436 where: short stacking energy: -266.502 Base-Backbone interact. energy: -1.417 local terms energy: -286.871072 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -74.020 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -880.934226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.934226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.307657 (E_RNA) where: Base-Base interactions energy: -604.647 where: short stacking energy: -257.420 Base-Backbone interact. energy: -1.000 local terms energy: -276.660991 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -58.189 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -76.668 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: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -827.377065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.377065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.539590 (E_RNA) where: Base-Base interactions energy: -571.009 where: short stacking energy: -228.244 Base-Backbone interact. energy: 3.007 local terms energy: -260.538018 where: bonds (distance) C4'-P energy: -56.312 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -65.344 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -64.329 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -785.434789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.434789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.747284 (E_RNA) where: Base-Base interactions energy: -550.554 where: short stacking energy: -232.543 Base-Backbone interact. energy: -0.755 local terms energy: -235.438546 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -803.064474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.064474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.324891 (E_RNA) where: Base-Base interactions energy: -552.207 where: short stacking energy: -241.509 Base-Backbone interact. energy: -1.481 local terms energy: -252.637382 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1122.422577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.422577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.551695 (E_RNA) where: Base-Base interactions energy: -780.789 where: short stacking energy: -333.578 Base-Backbone interact. energy: -1.651 local terms energy: -341.111773 where: bonds (distance) C4'-P energy: -63.658 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -70.778 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -94.319 Dist. restrs. and SS energy: 1.129 (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: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1101.938906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.938906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.254593 (E_RNA) where: Base-Base interactions energy: -760.636 where: short stacking energy: -328.269 Base-Backbone interact. energy: 0.616 local terms energy: -343.234659 where: bonds (distance) C4'-P energy: -62.565 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -71.210 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -96.366 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: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1067.168583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.168583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.461285 (E_RNA) where: Base-Base interactions energy: -746.903 where: short stacking energy: -325.620 Base-Backbone interact. energy: -0.903 local terms energy: -319.655420 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -61.092 flat angles C4'-P-C4' energy: -66.801 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -95.770 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1029.360597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.360597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.510030 (E_RNA) where: Base-Base interactions energy: -715.454 where: short stacking energy: -313.392 Base-Backbone interact. energy: 5.285 local terms energy: -320.340387 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -64.939 flat angles C4'-P-C4' energy: -67.232 flat angles P-C4'-P energy: -56.447 tors. eta vs tors. theta energy: -87.772 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: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1021.315746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.315746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.803142 (E_RNA) where: Base-Base interactions energy: -720.157 where: short stacking energy: -311.700 Base-Backbone interact. energy: -0.986 local terms energy: -300.660529 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -87.368 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: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -942.095722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.095722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.722948 (E_RNA) where: Base-Base interactions energy: -653.672 where: short stacking energy: -276.483 Base-Backbone interact. energy: -0.479 local terms energy: -289.572571 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -88.272 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -867.103245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.103245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.014931 (E_RNA) where: Base-Base interactions energy: -590.276 where: short stacking energy: -244.305 Base-Backbone interact. energy: -2.417 local terms energy: -275.321840 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -68.648 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -64.359 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -858.244794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.244794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.670711 (E_RNA) where: Base-Base interactions energy: -596.266 where: short stacking energy: -249.887 Base-Backbone interact. energy: -0.867 local terms energy: -261.537340 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -67.859 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: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -789.055147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.055147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.714904 (E_RNA) where: Base-Base interactions energy: -563.889 where: short stacking energy: -242.539 Base-Backbone interact. energy: 3.122 local terms energy: -229.947773 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -796.834847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.834847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.903080 (E_RNA) where: Base-Base interactions energy: -569.306 where: short stacking energy: -234.788 Base-Backbone interact. energy: 0.178 local terms energy: -228.775304 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1115.955588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.955588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.331986 (E_RNA) where: Base-Base interactions energy: -792.442 where: short stacking energy: -355.377 Base-Backbone interact. energy: -2.042 local terms energy: -321.847446 where: bonds (distance) C4'-P energy: -56.543 bonds (distance) P-C4' energy: -58.765 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -93.064 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1091.888575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.888575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.319475 (E_RNA) where: Base-Base interactions energy: -764.284 where: short stacking energy: -330.306 Base-Backbone interact. energy: -0.517 local terms energy: -327.518964 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -66.520 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -98.222 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: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1062.573467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.573467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.897990 (E_RNA) where: Base-Base interactions energy: -722.639 where: short stacking energy: -303.103 Base-Backbone interact. energy: -1.648 local terms energy: -338.610975 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -64.694 flat angles C4'-P-C4' energy: -74.428 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -91.597 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: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1033.371048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.371048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.753963 (E_RNA) where: Base-Base interactions energy: -726.330 where: short stacking energy: -310.423 Base-Backbone interact. energy: 0.394 local terms energy: -307.817989 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -46.092 tors. eta vs tors. theta energy: -88.196 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: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1014.297145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.297145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.681669 (E_RNA) where: Base-Base interactions energy: -721.401 where: short stacking energy: -309.330 Base-Backbone interact. energy: -1.619 local terms energy: -292.661453 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -91.130 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: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -973.028133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.028133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.539952 (E_RNA) where: Base-Base interactions energy: -676.440 where: short stacking energy: -292.958 Base-Backbone interact. energy: -1.412 local terms energy: -295.687506 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -66.018 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -80.061 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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -863.965223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.965223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.313650 (E_RNA) where: Base-Base interactions energy: -591.173 where: short stacking energy: -246.430 Base-Backbone interact. energy: -0.188 local terms energy: -272.952300 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -60.910 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -66.732 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: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -862.675324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.675324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.275489 (E_RNA) where: Base-Base interactions energy: -600.907 where: short stacking energy: -260.617 Base-Backbone interact. energy: 3.903 local terms energy: -266.271459 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -63.296 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -67.172 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: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -798.898325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.898325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.996272 (E_RNA) where: Base-Base interactions energy: -546.040 where: short stacking energy: -223.148 Base-Backbone interact. energy: -1.735 local terms energy: -257.221267 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -65.010 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -807.727910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.727910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.288187 (E_RNA) where: Base-Base interactions energy: -577.869 where: short stacking energy: -245.912 Base-Backbone interact. energy: 4.590 local terms energy: -235.009790 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -59.668 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: 483 Temperature: 0.900000 Total energy: -1139.289700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.289700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.651363 (E_RNA) where: Base-Base interactions energy: -797.371 where: short stacking energy: -340.707 Base-Backbone interact. energy: -2.521 local terms energy: -340.759374 where: bonds (distance) C4'-P energy: -61.493 bonds (distance) P-C4' energy: -63.993 flat angles C4'-P-C4' energy: -67.117 flat angles P-C4'-P energy: -51.684 tors. eta vs tors. theta energy: -96.472 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1095.415736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.415736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.034967 (E_RNA) where: Base-Base interactions energy: -774.413 where: short stacking energy: -320.066 Base-Backbone interact. energy: -2.932 local terms energy: -318.689887 where: bonds (distance) C4'-P energy: -63.435 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -92.169 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: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1052.590434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.590434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.943596 (E_RNA) where: Base-Base interactions energy: -747.263 where: short stacking energy: -320.216 Base-Backbone interact. energy: -2.030 local terms energy: -304.650528 where: bonds (distance) C4'-P energy: -62.990 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -89.918 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1034.721055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.721055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.033275 (E_RNA) where: Base-Base interactions energy: -720.359 where: short stacking energy: -304.070 Base-Backbone interact. energy: 1.737 local terms energy: -316.411769 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -89.900 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1008.557946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.557946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.227997 (E_RNA) where: Base-Base interactions energy: -711.362 where: short stacking energy: -305.454 Base-Backbone interact. energy: -0.898 local terms energy: -296.968197 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -66.658 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -87.568 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: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -941.745931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.745931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.303153 (E_RNA) where: Base-Base interactions energy: -656.360 where: short stacking energy: -268.311 Base-Backbone interact. energy: -3.113 local terms energy: -282.829746 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -76.396 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: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -926.870451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.870451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.640443 (E_RNA) where: Base-Base interactions energy: -635.983 where: short stacking energy: -282.870 Base-Backbone interact. energy: -1.363 local terms energy: -290.295398 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -87.286 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: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -840.393930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.393930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.537894 (E_RNA) where: Base-Base interactions energy: -559.138 where: short stacking energy: -235.923 Base-Backbone interact. energy: -1.805 local terms energy: -280.594125 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -45.481 tors. eta vs tors. theta energy: -63.116 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -792.747518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.747518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.378675 (E_RNA) where: Base-Base interactions energy: -561.266 where: short stacking energy: -223.550 Base-Backbone interact. energy: -0.170 local terms energy: -236.942757 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -785.042935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.042935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.529587 (E_RNA) where: Base-Base interactions energy: -543.588 where: short stacking energy: -224.909 Base-Backbone interact. energy: -0.430 local terms energy: -242.511012 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1127.944775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.944775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.766033 (E_RNA) where: Base-Base interactions energy: -785.192 where: short stacking energy: -311.267 Base-Backbone interact. energy: -1.197 local terms energy: -342.376941 where: bonds (distance) C4'-P energy: -66.683 bonds (distance) P-C4' energy: -66.257 flat angles C4'-P-C4' energy: -70.785 flat angles P-C4'-P energy: -47.884 tors. eta vs tors. theta energy: -90.768 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: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1108.733585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.733585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.007409 (E_RNA) where: Base-Base interactions energy: -775.592 where: short stacking energy: -337.954 Base-Backbone interact. energy: -0.742 local terms energy: -332.673886 where: bonds (distance) C4'-P energy: -57.223 bonds (distance) P-C4' energy: -57.959 flat angles C4'-P-C4' energy: -71.964 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -98.982 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: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1064.373744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.373744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.377486 (E_RNA) where: Base-Base interactions energy: -750.493 where: short stacking energy: -321.531 Base-Backbone interact. energy: -1.602 local terms energy: -313.281676 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -65.609 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -88.548 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: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1025.484014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.484014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.108807 (E_RNA) where: Base-Base interactions energy: -711.733 where: short stacking energy: -309.023 Base-Backbone interact. energy: 1.403 local terms energy: -315.778419 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -65.405 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -92.550 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: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -979.236214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.236214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.208527 (E_RNA) where: Base-Base interactions energy: -695.111 where: short stacking energy: -279.065 Base-Backbone interact. energy: -2.455 local terms energy: -282.642748 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -67.802 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -71.681 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: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -933.019535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.019535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.141100 (E_RNA) where: Base-Base interactions energy: -665.035 where: short stacking energy: -298.310 Base-Backbone interact. energy: -1.814 local terms energy: -267.291760 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -83.251 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -894.076463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.076463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.723921 (E_RNA) where: Base-Base interactions energy: -606.538 where: short stacking energy: -259.395 Base-Backbone interact. energy: -1.979 local terms energy: -286.207439 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -76.770 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: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -842.051322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.051322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.093632 (E_RNA) where: Base-Base interactions energy: -572.124 where: short stacking energy: -257.584 Base-Backbone interact. energy: -1.041 local terms energy: -270.927957 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -76.611 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: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -848.305642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.305642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.572834 (E_RNA) where: Base-Base interactions energy: -593.498 where: short stacking energy: -264.934 Base-Backbone interact. energy: -0.464 local terms energy: -254.610486 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -62.260 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -792.537439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.537439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.215949 (E_RNA) where: Base-Base interactions energy: -562.268 where: short stacking energy: -240.499 Base-Backbone interact. energy: -2.147 local terms energy: -229.801563 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1126.380136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.380136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.757972 (E_RNA) where: Base-Base interactions energy: -791.726 where: short stacking energy: -337.797 Base-Backbone interact. energy: -0.695 local terms energy: -334.336911 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -70.467 flat angles P-C4'-P energy: -49.864 tors. eta vs tors. theta energy: -94.466 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: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1101.569591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.569591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.427315 (E_RNA) where: Base-Base interactions energy: -778.452 where: short stacking energy: -319.527 Base-Backbone interact. energy: 1.723 local terms energy: -325.697948 where: bonds (distance) C4'-P energy: -64.216 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -63.568 flat angles P-C4'-P energy: -52.689 tors. eta vs tors. theta energy: -92.092 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1059.295557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.295557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.281422 (E_RNA) where: Base-Base interactions energy: -754.988 where: short stacking energy: -321.154 Base-Backbone interact. energy: -0.104 local terms energy: -306.189240 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -92.030 Dist. restrs. and SS energy: 1.986 (S_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: 485 Temperature: 1.050000 Total energy: -1030.794268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.794268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.080779 (E_RNA) where: Base-Base interactions energy: -713.794 where: short stacking energy: -279.122 Base-Backbone interact. energy: -0.539 local terms energy: -316.747641 where: bonds (distance) C4'-P energy: -58.859 bonds (distance) P-C4' energy: -63.956 flat angles C4'-P-C4' energy: -67.098 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -81.446 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: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -981.407749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.407749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.082606 (E_RNA) where: Base-Base interactions energy: -696.986 where: short stacking energy: -290.360 Base-Backbone interact. energy: -1.690 local terms energy: -283.406214 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -77.347 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: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -953.852903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.852903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.402943 (E_RNA) where: Base-Base interactions energy: -675.100 where: short stacking energy: -279.658 Base-Backbone interact. energy: -1.919 local terms energy: -278.384203 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -76.894 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -886.511429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.511429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.450175 (E_RNA) where: Base-Base interactions energy: -609.659 where: short stacking energy: -264.494 Base-Backbone interact. energy: -1.891 local terms energy: -275.899810 where: bonds (distance) C4'-P energy: -62.354 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -75.645 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -856.706366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.706366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.705117 (E_RNA) where: Base-Base interactions energy: -586.776 where: short stacking energy: -261.237 Base-Backbone interact. energy: 0.112 local terms energy: -271.040905 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -818.922708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.922708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.689202 (E_RNA) where: Base-Base interactions energy: -596.404 where: short stacking energy: -249.641 Base-Backbone interact. energy: -2.353 local terms energy: -221.931617 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -64.520 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -770.557583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.557583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.573252 (E_RNA) where: Base-Base interactions energy: -532.282 where: short stacking energy: -206.202 Base-Backbone interact. energy: 1.440 local terms energy: -241.730962 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -56.114 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) out arg RESULTS//1/A9-fd5c505c_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1126.904187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.904187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.744325 (E_RNA) where: Base-Base interactions energy: -792.874 where: short stacking energy: -336.533 Base-Backbone interact. energy: -1.647 local terms energy: -333.223128 where: bonds (distance) C4'-P energy: -54.921 bonds (distance) P-C4' energy: -65.906 flat angles C4'-P-C4' energy: -70.647 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -95.023 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: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1086.117328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.117328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.518770 (E_RNA) where: Base-Base interactions energy: -765.625 where: short stacking energy: -318.365 Base-Backbone interact. energy: -0.855 local terms energy: -320.038518 where: bonds (distance) C4'-P energy: -60.398 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -60.953 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -90.745 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1059.876911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.876911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.058893 (E_RNA) where: Base-Base interactions energy: -736.405 where: short stacking energy: -319.160 Base-Backbone interact. energy: -1.268 local terms energy: -322.385634 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -89.868 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: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1000.833292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.833292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.858166 (E_RNA) where: Base-Base interactions energy: -704.730 where: short stacking energy: -296.772 Base-Backbone interact. energy: 1.256 local terms energy: -298.384299 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -65.702 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -84.392 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -989.589256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.589256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.962530 (E_RNA) where: Base-Base interactions energy: -705.456 where: short stacking energy: -281.662 Base-Backbone interact. energy: 6.250 local terms energy: -290.756833 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -77.709 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: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -935.019949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.019949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.995467 (E_RNA) where: Base-Base interactions energy: -644.216 where: short stacking energy: -252.341 Base-Backbone interact. energy: -1.546 local terms energy: -290.233514 where: bonds (distance) C4'-P energy: -57.941 bonds (distance) P-C4' energy: -64.089 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -67.152 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -889.924295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.924295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.149326 (E_RNA) where: Base-Base interactions energy: -621.114 where: short stacking energy: -251.316 Base-Backbone interact. energy: 0.195 local terms energy: -272.230332 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -72.891 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: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -838.494526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.494526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.675608 (E_RNA) where: Base-Base interactions energy: -575.604 where: short stacking energy: -232.661 Base-Backbone interact. energy: -1.713 local terms energy: -262.358467 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -58.867 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: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -807.704080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.704080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.160398 (E_RNA) where: Base-Base interactions energy: -569.680 where: short stacking energy: -216.477 Base-Backbone interact. energy: -1.605 local terms energy: -238.875217 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -784.597089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.597089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.926030 (E_RNA) where: Base-Base interactions energy: -566.466 where: short stacking energy: -215.532 Base-Backbone interact. energy: 3.005 local terms energy: -222.465027 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)