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/alphaGUGA-2-2efecf37/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-2-2efecf37/inputs/seq.fa: 1 curr_seq: _GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((((....))))))))))))).........))))))))))))))_ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 12, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 11, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 10, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 9, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 8, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 7, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 6, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 5, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 4, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 3, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 2, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 1, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 0, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 66 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/alphaGUGA-2-2efecf37/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-2-2efecf37/inputs/seq.fa: 1 curr_seq: _GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((((....))))))))))))).........))))))))))))))_ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 12, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 11, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 10, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 9, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 8, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 7, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 6, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 5, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 4, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 3, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 2, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 1, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 0, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 66 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/alphaGUGA-2-2efecf37/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-2-2efecf37/inputs/seq.fa: 1 curr_seq: _GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((((....))))))))))))).........))))))))))))))_ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 12, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 11, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 10, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 9, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 8, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 7, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 6, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 5, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 4, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 3, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 2, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 1, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 0, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 66 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/alphaGUGA-2-2efecf37/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-2-2efecf37/inputs/seq.fa: 1 curr_seq: _GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((((....))))))))))))).........))))))))))))))_ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 12, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 11, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 10, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 9, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 8, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 7, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 6, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 5, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 4, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 3, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 2, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 1, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 0, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 66 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/alphaGUGA-2-2efecf37/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-2-2efecf37/inputs/seq.fa: 1 curr_seq: _GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((((....))))))))))))).........))))))))))))))_ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 12, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 11, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 10, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 9, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 8, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 7, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 6, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 5, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 4, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 3, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 2, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 1, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 0, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 66 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/alphaGUGA-2-2efecf37/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-2-2efecf37/inputs/seq.fa: 1 curr_seq: _GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((((....))))))))))))).........))))))))))))))_ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 12, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 11, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 10, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 9, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 8, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 7, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 6, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 5, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 4, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 3, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 2, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 1, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 0, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 66 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/alphaGUGA-2-2efecf37/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-2-2efecf37/inputs/seq.fa: 1 curr_seq: _GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((((....))))))))))))).........))))))))))))))_ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 12, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 11, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 10, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 9, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 8, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 7, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 6, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 5, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 4, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 3, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 2, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 1, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 0, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 66 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/alphaGUGA-2-2efecf37/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-2-2efecf37/inputs/seq.fa: 1 curr_seq: _GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((((....))))))))))))).........))))))))))))))_ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 12, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 11, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 10, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 9, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 8, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 7, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 6, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 5, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 4, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 3, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 2, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 1, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 0, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 66 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/alphaGUGA-2-2efecf37/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-2-2efecf37/inputs/seq.fa: 1 curr_seq: _GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((((....))))))))))))).........))))))))))))))_ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 12, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 11, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 10, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 9, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 8, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 7, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 6, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 5, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 4, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 3, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 2, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 1, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 0, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 66 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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/alphaGUGA-2-2efecf37/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-2-2efecf37/inputs/seq.fa: 1 curr_seq: _GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAACGCCGUGAGCCCUGAUGCGGUGAAAACCGUAUCAGGGUGGCUCUGAUUCACGGUGUUUCCC 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 67 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: 340 n_atoms_counter: 340 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((((....))))))))))))).........))))))))))))))_ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 12, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 11, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 10, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 9, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 8, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 7, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 6, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 5, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 4, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 3, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 2, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 1, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 0, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 66 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 67.000000 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: 1184.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1184.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923376 (E_RNA) where: Base-Base interactions energy: -3.847 where: short stacking energy: -3.847 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 1449.372 (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: 1184.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1184.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923376 (E_RNA) where: Base-Base interactions energy: -3.847 where: short stacking energy: -3.847 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 1449.372 (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: 1184.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1184.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923376 (E_RNA) where: Base-Base interactions energy: -3.847 where: short stacking energy: -3.847 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 1449.372 (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: 1184.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1184.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923376 (E_RNA) where: Base-Base interactions energy: -3.847 where: short stacking energy: -3.847 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 1449.372 (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: 1184.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1184.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923376 (E_RNA) where: Base-Base interactions energy: -3.847 where: short stacking energy: -3.847 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 1449.372 (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: 1184.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1184.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923376 (E_RNA) where: Base-Base interactions energy: -3.847 where: short stacking energy: -3.847 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 1449.372 (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: 1184.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1184.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923376 (E_RNA) where: Base-Base interactions energy: -3.847 where: short stacking energy: -3.847 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 1449.372 (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: 1184.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1184.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923376 (E_RNA) where: Base-Base interactions energy: -3.847 where: short stacking energy: -3.847 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 1449.372 (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: 1184.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1184.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923376 (E_RNA) where: Base-Base interactions energy: -3.847 where: short stacking energy: -3.847 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 1449.372 (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: 1184.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1184.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923376 (E_RNA) where: Base-Base interactions energy: -3.847 where: short stacking energy: -3.847 Base-Backbone interact. energy: -0.000 local terms energy: -261.075929 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 1449.372 (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: -540.239339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.239339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.026806 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -141.513 Base-Backbone interact. energy: -1.221 local terms energy: -178.804817 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 13.787 (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: 2 Temperature: 0.950000 Total energy: -479.488149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.488149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.248242 (E_RNA) where: Base-Base interactions energy: -330.946 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.539 local terms energy: -179.762817 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 31.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -508.346476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.346476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.221434 (E_RNA) where: Base-Base interactions energy: -357.910 where: short stacking energy: -123.299 Base-Backbone interact. energy: 1.090 local terms energy: -164.401470 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 12.875 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -512.055201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.055201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.724832 (E_RNA) where: Base-Base interactions energy: -346.831 where: short stacking energy: -147.766 Base-Backbone interact. energy: 0.090 local terms energy: -181.984290 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 16.670 (S_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: -483.142649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.142649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.259197 (E_RNA) where: Base-Base interactions energy: -328.868 where: short stacking energy: -135.857 Base-Backbone interact. energy: -0.408 local terms energy: -173.983284 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 20.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -601.563068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.563068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.950111 (E_RNA) where: Base-Base interactions energy: -455.053 where: short stacking energy: -171.991 Base-Backbone interact. energy: 0.026 local terms energy: -154.922805 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 8.387 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -483.842133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.842133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.327097 (E_RNA) where: Base-Base interactions energy: -347.987 where: short stacking energy: -124.411 Base-Backbone interact. energy: -1.335 local terms energy: -155.004966 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 20.485 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -557.623552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.623552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.458081 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.315 local terms energy: -157.959200 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 10.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -404.828508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.828508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.505481 (E_RNA) where: Base-Base interactions energy: -280.490 where: short stacking energy: -118.793 Base-Backbone interact. energy: -0.365 local terms energy: -138.650275 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 14.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -463.308052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.308052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.604617 (E_RNA) where: Base-Base interactions energy: -353.179 where: short stacking energy: -130.070 Base-Backbone interact. energy: -2.506 local terms energy: -121.918774 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 14.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -617.562626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.562626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.481575 (E_RNA) where: Base-Base interactions energy: -460.542 where: short stacking energy: -183.346 Base-Backbone interact. energy: -0.949 local terms energy: -167.990036 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 11.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -585.893885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.695689 (E_RNA) where: Base-Base interactions energy: -400.863 where: short stacking energy: -170.407 Base-Backbone interact. energy: 1.683 local terms energy: -200.515677 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 13.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -585.393499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.393499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.960881 (E_RNA) where: Base-Base interactions energy: -415.948 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.891 local terms energy: -180.122048 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 11.567 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -597.465622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.465622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.089162 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -161.267 Base-Backbone interact. energy: -1.324 local terms energy: -191.622900 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 12.624 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -497.732683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.732683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.902807 (E_RNA) where: Base-Base interactions energy: -366.838 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.477 local terms energy: -152.587061 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 22.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -634.870542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.870542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.440483 (E_RNA) where: Base-Base interactions energy: -469.436 where: short stacking energy: -185.836 Base-Backbone interact. energy: -2.236 local terms energy: -169.769393 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -518.866964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.866964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.375968 (E_RNA) where: Base-Base interactions energy: -368.392 where: short stacking energy: -130.885 Base-Backbone interact. energy: 4.247 local terms energy: -170.231124 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 15.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -610.795235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.795235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.191118 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -165.237 Base-Backbone interact. energy: -3.934 local terms energy: -172.509568 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -451.213126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.213126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.370997 (E_RNA) where: Base-Base interactions energy: -313.876 where: short stacking energy: -135.383 Base-Backbone interact. energy: 0.051 local terms energy: -165.546768 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 28.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -467.195329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.195329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.611518 (E_RNA) where: Base-Base interactions energy: -338.385 where: short stacking energy: -135.384 Base-Backbone interact. energy: 1.230 local terms energy: -156.456512 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 26.416 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -639.700176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.700176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.612439 (E_RNA) where: Base-Base interactions energy: -448.775 where: short stacking energy: -190.186 Base-Backbone interact. energy: -2.689 local terms energy: -199.149248 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -572.534136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.534136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.828847 (E_RNA) where: Base-Base interactions energy: -397.466 where: short stacking energy: -151.195 Base-Backbone interact. energy: -1.545 local terms energy: -186.817545 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 13.295 (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: 4 Temperature: 1.000000 Total energy: -643.577572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.577572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.523590 (E_RNA) where: Base-Base interactions energy: -462.557 where: short stacking energy: -183.005 Base-Backbone interact. energy: -1.263 local terms energy: -191.702823 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 11.946 (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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -573.122703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.330438 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -162.287 Base-Backbone interact. energy: -1.258 local terms energy: -168.282226 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 15.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -687.149694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.149694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.634322 (E_RNA) where: Base-Base interactions energy: -502.452 where: short stacking energy: -204.497 Base-Backbone interact. energy: -0.413 local terms energy: -189.768968 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -572.734982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.734982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550649 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.218 local terms energy: -172.913173 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 13.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -691.231697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.231697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.665783 (E_RNA) where: Base-Base interactions energy: -497.639 where: short stacking energy: -197.397 Base-Backbone interact. energy: -2.042 local terms energy: -193.984240 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 2.434 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -606.850804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.850804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.991515 (E_RNA) where: Base-Base interactions energy: -444.809 where: short stacking energy: -176.593 Base-Backbone interact. energy: -0.156 local terms energy: -172.026263 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -53.322 Dist. restrs. and SS energy: 10.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -546.545460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.545460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.293610 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.924 local terms energy: -173.705333 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 15.748 (S_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: 4 Temperature: 1.350000 Total energy: -477.483768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.483768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.837419 (E_RNA) where: Base-Base interactions energy: -323.186 where: short stacking energy: -136.281 Base-Backbone interact. energy: -0.811 local terms energy: -172.840766 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 19.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -679.611621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.611621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.021170 (E_RNA) where: Base-Base interactions energy: -489.994 where: short stacking energy: -199.467 Base-Backbone interact. energy: 1.229 local terms energy: -200.256941 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 9.410 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -695.625128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.625128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.604287 (E_RNA) where: Base-Base interactions energy: -505.207 where: short stacking energy: -207.976 Base-Backbone interact. energy: -0.808 local terms energy: -197.589125 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -571.374555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.374555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.512526 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.417 local terms energy: -182.729319 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 11.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -737.941142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.941142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.842890 (E_RNA) where: Base-Base interactions energy: -533.886 where: short stacking energy: -210.660 Base-Backbone interact. energy: -1.390 local terms energy: -205.566876 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -53.627 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -587.397992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.397992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.514020 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -169.618 Base-Backbone interact. energy: -1.595 local terms energy: -169.899696 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 13.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -698.791331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.791331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.374963 (E_RNA) where: Base-Base interactions energy: -503.437 where: short stacking energy: -197.957 Base-Backbone interact. energy: -0.117 local terms energy: -198.820904 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -610.710064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.710064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.526583 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -180.207 Base-Backbone interact. energy: -0.123 local terms energy: -187.444735 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 6.817 (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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -697.510167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.510167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.763678 (E_RNA) where: Base-Base interactions energy: -513.595 where: short stacking energy: -197.373 Base-Backbone interact. energy: -0.803 local terms energy: -184.365544 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -47.129 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -552.760591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.564464 (E_RNA) where: Base-Base interactions energy: -392.363 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.387 local terms energy: -175.814699 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 15.804 (S_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: 5 Temperature: 1.350000 Total energy: -525.267989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.267989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.521212 (E_RNA) where: Base-Base interactions energy: -374.333 where: short stacking energy: -142.225 Base-Backbone interact. energy: 2.799 local terms energy: -168.987389 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 15.253 (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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -721.595138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.595138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.679609 (E_RNA) where: Base-Base interactions energy: -515.176 where: short stacking energy: -214.066 Base-Backbone interact. energy: -1.124 local terms energy: -210.380004 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -54.058 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -675.429642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.429642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.377067 (E_RNA) where: Base-Base interactions energy: -477.111 where: short stacking energy: -192.183 Base-Backbone interact. energy: -1.715 local terms energy: -206.550782 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 9.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -774.976107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.976107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.728696 (E_RNA) where: Base-Base interactions energy: -558.868 where: short stacking energy: -213.004 Base-Backbone interact. energy: -2.462 local terms energy: -214.399640 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -52.720 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -601.074233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.074233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.971405 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.667 local terms energy: -198.234713 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 10.897 (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: 6 Temperature: 1.100000 Total energy: -723.737062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.737062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.982367 (E_RNA) where: Base-Base interactions energy: -514.055 where: short stacking energy: -213.992 Base-Backbone interact. energy: -0.677 local terms energy: -212.250181 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -575.096853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.096853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.358345 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.509 local terms energy: -169.629692 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 17.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -725.297021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.297021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.770767 (E_RNA) where: Base-Base interactions energy: -520.662 where: short stacking energy: -209.242 Base-Backbone interact. energy: -0.540 local terms energy: -205.568129 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -55.581 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -626.664044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.664044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.389725 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -179.595 Base-Backbone interact. energy: 2.067 local terms energy: -193.089258 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -49.918 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -582.254291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.626264 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.933 local terms energy: -180.524845 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 8.372 (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: 6 Temperature: 1.350000 Total energy: -578.805522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.805522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.961413 (E_RNA) where: Base-Base interactions energy: -427.578 where: short stacking energy: -167.636 Base-Backbone interact. energy: 1.496 local terms energy: -165.879188 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 13.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -744.893494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.893494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.768926 (E_RNA) where: Base-Base interactions energy: -542.851 where: short stacking energy: -223.760 Base-Backbone interact. energy: -1.916 local terms energy: -206.002070 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 5.875 (S_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: 7 Temperature: 0.950000 Total energy: -787.590490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.590490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.104666 (E_RNA) where: Base-Base interactions energy: -572.555 where: short stacking energy: -215.714 Base-Backbone interact. energy: 1.051 local terms energy: -216.600948 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -52.846 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -676.612246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.612246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.138499 (E_RNA) where: Base-Base interactions energy: -483.582 where: short stacking energy: -191.114 Base-Backbone interact. energy: 0.323 local terms energy: -203.879786 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 10.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -740.517680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.517680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.535313 (E_RNA) where: Base-Base interactions energy: -524.387 where: short stacking energy: -216.008 Base-Backbone interact. energy: -0.591 local terms energy: -217.557232 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -55.875 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -604.350968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.350968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.056928 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.550 local terms energy: -178.532679 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 10.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -739.483730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.483730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.163655 (E_RNA) where: Base-Base interactions energy: -545.829 where: short stacking energy: -222.365 Base-Backbone interact. energy: -0.438 local terms energy: -193.896647 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -58.205 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -616.705083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.705083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.935467 (E_RNA) where: Base-Base interactions energy: -448.243 where: short stacking energy: -174.315 Base-Backbone interact. energy: 1.583 local terms energy: -180.275389 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 10.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -684.889470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.889470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.186018 (E_RNA) where: Base-Base interactions energy: -493.963 where: short stacking energy: -201.464 Base-Backbone interact. energy: 0.215 local terms energy: -196.438704 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -602.409677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.409677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.586131 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -180.999 Base-Backbone interact. energy: 0.558 local terms energy: -184.368420 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -580.191714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.191714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.123012 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -151.081 Base-Backbone interact. energy: 1.396 local terms energy: -158.109525 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 6.931 (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: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -811.332626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.332626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.127952 (E_RNA) where: Base-Base interactions energy: -579.592 where: short stacking energy: -237.216 Base-Backbone interact. energy: 0.917 local terms energy: -234.453619 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -58.112 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -748.394528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.394528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.623115 (E_RNA) where: Base-Base interactions energy: -541.372 where: short stacking energy: -219.247 Base-Backbone interact. energy: -2.771 local terms energy: -209.480247 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -758.042746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.042746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.753023 (E_RNA) where: Base-Base interactions energy: -545.830 where: short stacking energy: -221.879 Base-Backbone interact. energy: -2.107 local terms energy: -211.816447 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -57.660 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -671.245459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.245459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.527014 (E_RNA) where: Base-Base interactions energy: -490.374 where: short stacking energy: -193.329 Base-Backbone interact. energy: -1.824 local terms energy: -182.329875 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -806.444176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.444176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.781403 (E_RNA) where: Base-Base interactions energy: -578.855 where: short stacking energy: -231.054 Base-Backbone interact. energy: -0.730 local terms energy: -227.195657 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -59.239 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: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -593.309588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.514797 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -157.014 Base-Backbone interact. energy: -2.675 local terms energy: -182.813815 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 9.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -705.207511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.207511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.300192 (E_RNA) where: Base-Base interactions energy: -510.560 where: short stacking energy: -218.919 Base-Backbone interact. energy: -1.542 local terms energy: -200.197700 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -61.636 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -662.510859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.510859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.454588 (E_RNA) where: Base-Base interactions energy: -479.707 where: short stacking energy: -183.922 Base-Backbone interact. energy: -2.730 local terms energy: -184.017929 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 3.944 (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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -649.350146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.350146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.370889 (E_RNA) where: Base-Base interactions energy: -466.961 where: short stacking energy: -186.963 Base-Backbone interact. energy: -1.320 local terms energy: -189.089867 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 8.021 (S_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: 8 Temperature: 1.350000 Total energy: -635.454611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.454611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.703140 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -179.496 Base-Backbone interact. energy: -0.543 local terms energy: -196.933668 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -810.622502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.622502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.795834 (E_RNA) where: Base-Base interactions energy: -596.481 where: short stacking energy: -226.500 Base-Backbone interact. energy: 0.763 local terms energy: -216.077557 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -58.515 Dist. restrs. and SS energy: 1.173 (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: 9 Temperature: 0.950000 Total energy: -773.801982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.801982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.069458 (E_RNA) where: Base-Base interactions energy: -547.719 where: short stacking energy: -225.402 Base-Backbone interact. energy: -0.321 local terms energy: -228.029547 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -53.759 Dist. restrs. and SS energy: 2.267 (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: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -744.289302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.289302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.979047 (E_RNA) where: Base-Base interactions energy: -530.317 where: short stacking energy: -212.652 Base-Backbone interact. energy: -2.325 local terms energy: -216.337623 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -55.952 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -811.943096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.943096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.131656 (E_RNA) where: Base-Base interactions energy: -587.522 where: short stacking energy: -242.278 Base-Backbone interact. energy: -0.392 local terms energy: -224.217694 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -67.623 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -709.876526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.876526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.919727 (E_RNA) where: Base-Base interactions energy: -530.186 where: short stacking energy: -196.448 Base-Backbone interact. energy: -1.209 local terms energy: -183.524882 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -713.008879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.008879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.559729 (E_RNA) where: Base-Base interactions energy: -504.426 where: short stacking energy: -207.106 Base-Backbone interact. energy: 1.252 local terms energy: -212.385133 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: 2.551 (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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -590.968630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.968630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.184136 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -152.431 Base-Backbone interact. energy: -2.057 local terms energy: -177.866855 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -673.842101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.842101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.663906 (E_RNA) where: Base-Base interactions energy: -487.530 where: short stacking energy: -195.039 Base-Backbone interact. energy: -1.203 local terms energy: -193.930462 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 8.822 (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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -665.116389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.116389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.308329 (E_RNA) where: Base-Base interactions energy: -486.250 where: short stacking energy: -176.172 Base-Backbone interact. energy: 0.784 local terms energy: -189.842657 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 10.192 (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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -684.256149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.256149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.659447 (E_RNA) where: Base-Base interactions energy: -488.066 where: short stacking energy: -199.363 Base-Backbone interact. energy: -0.265 local terms energy: -200.328451 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -53.155 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -837.791529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.791529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.207703 (E_RNA) where: Base-Base interactions energy: -614.277 where: short stacking energy: -224.288 Base-Backbone interact. energy: -2.106 local terms energy: -221.824067 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -58.790 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -785.193369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.193369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.997552 (E_RNA) where: Base-Base interactions energy: -565.694 where: short stacking energy: -230.678 Base-Backbone interact. energy: -1.086 local terms energy: -220.217060 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -58.873 Dist. restrs. and SS energy: 1.804 (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: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -835.294978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.294978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.405276 (E_RNA) where: Base-Base interactions energy: -599.019 where: short stacking energy: -238.772 Base-Backbone interact. energy: -0.114 local terms energy: -236.272008 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -69.972 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -713.141208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.141208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.750119 (E_RNA) where: Base-Base interactions energy: -513.904 where: short stacking energy: -208.361 Base-Backbone interact. energy: -1.394 local terms energy: -207.452244 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -53.822 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -731.267559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.267559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.058666 (E_RNA) where: Base-Base interactions energy: -531.149 where: short stacking energy: -208.434 Base-Backbone interact. energy: -0.758 local terms energy: -205.152408 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -697.105017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.105017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.515959 (E_RNA) where: Base-Base interactions energy: -512.131 where: short stacking energy: -179.019 Base-Backbone interact. energy: -0.989 local terms energy: -185.396415 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -681.013735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.013735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.441569 (E_RNA) where: Base-Base interactions energy: -493.905 where: short stacking energy: -186.690 Base-Backbone interact. energy: -1.171 local terms energy: -190.365023 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -49.190 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: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -608.627624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.627624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.846498 (E_RNA) where: Base-Base interactions energy: -440.887 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.906 local terms energy: -175.053538 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -711.581173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.581173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.042483 (E_RNA) where: Base-Base interactions energy: -506.472 where: short stacking energy: -190.992 Base-Backbone interact. energy: -1.198 local terms energy: -207.372922 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -55.046 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -635.128987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.128987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.060647 (E_RNA) where: Base-Base interactions energy: -462.428 where: short stacking energy: -175.071 Base-Backbone interact. energy: 0.051 local terms energy: -178.683959 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -840.344660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.344660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.596114 (E_RNA) where: Base-Base interactions energy: -611.618 where: short stacking energy: -231.518 Base-Backbone interact. energy: 1.600 local terms energy: -232.577684 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -836.783857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.783857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.253692 (E_RNA) where: Base-Base interactions energy: -593.831 where: short stacking energy: -247.152 Base-Backbone interact. energy: -0.749 local terms energy: -242.673275 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -68.184 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: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -776.380834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.380834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.242604 (E_RNA) where: Base-Base interactions energy: -552.062 where: short stacking energy: -232.488 Base-Backbone interact. energy: -0.269 local terms energy: -225.911493 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -56.969 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: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -788.449515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.449515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.015672 (E_RNA) where: Base-Base interactions energy: -567.061 where: short stacking energy: -227.729 Base-Backbone interact. energy: -0.847 local terms energy: -226.108052 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -713.040800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.040800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.260877 (E_RNA) where: Base-Base interactions energy: -523.358 where: short stacking energy: -209.667 Base-Backbone interact. energy: -0.818 local terms energy: -195.085007 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 6.220 (S_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: 11 Temperature: 1.150000 Total energy: -715.191712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.191712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.803731 (E_RNA) where: Base-Base interactions energy: -524.996 where: short stacking energy: -214.591 Base-Backbone interact. energy: -1.796 local terms energy: -193.012135 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 4.612 (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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -660.605966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.605966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.776335 (E_RNA) where: Base-Base interactions energy: -472.390 where: short stacking energy: -186.450 Base-Backbone interact. energy: 0.697 local terms energy: -195.083180 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -755.989980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.989980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.705922 (E_RNA) where: Base-Base interactions energy: -561.366 where: short stacking energy: -226.897 Base-Backbone interact. energy: 2.388 local terms energy: -198.727668 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -65.886 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: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -687.669516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.669516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.772379 (E_RNA) where: Base-Base interactions energy: -517.074 where: short stacking energy: -196.533 Base-Backbone interact. energy: 1.863 local terms energy: -174.560818 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -55.193 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: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -622.333749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.333749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.260018 (E_RNA) where: Base-Base interactions energy: -446.354 where: short stacking energy: -175.082 Base-Backbone interact. energy: -1.250 local terms energy: -186.655639 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 11.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -859.875464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.875464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.243005 (E_RNA) where: Base-Base interactions energy: -621.116 where: short stacking energy: -247.300 Base-Backbone interact. energy: -1.064 local terms energy: -238.063101 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -69.344 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -842.337824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.337824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.604961 (E_RNA) where: Base-Base interactions energy: -615.889 where: short stacking energy: -249.895 Base-Backbone interact. energy: -0.191 local terms energy: -226.524541 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -71.087 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -770.103198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.103198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.937311 (E_RNA) where: Base-Base interactions energy: -554.366 where: short stacking energy: -212.127 Base-Backbone interact. energy: -2.878 local terms energy: -214.693127 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -785.041111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.041111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.804999 (E_RNA) where: Base-Base interactions energy: -563.851 where: short stacking energy: -224.755 Base-Backbone interact. energy: -0.426 local terms energy: -223.527835 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -65.591 Dist. restrs. and SS energy: 2.764 (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: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -724.200919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.200919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.800929 (E_RNA) where: Base-Base interactions energy: -506.702 where: short stacking energy: -205.229 Base-Backbone interact. energy: -1.202 local terms energy: -221.896864 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -56.154 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -717.928820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.928820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.697962 (E_RNA) where: Base-Base interactions energy: -529.045 where: short stacking energy: -209.500 Base-Backbone interact. energy: -0.597 local terms energy: -193.055810 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -48.114 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: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -753.970507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.970507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.824194 (E_RNA) where: Base-Base interactions energy: -540.937 where: short stacking energy: -212.045 Base-Backbone interact. energy: 4.737 local terms energy: -218.623582 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -59.152 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: 12 Temperature: 1.250000 Total energy: -678.386621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.386621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.831119 (E_RNA) where: Base-Base interactions energy: -482.666 where: short stacking energy: -197.989 Base-Backbone interact. energy: 0.037 local terms energy: -199.202417 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -48.739 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: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -706.885873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.885873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.287850 (E_RNA) where: Base-Base interactions energy: -516.616 where: short stacking energy: -206.178 Base-Backbone interact. energy: -0.961 local terms energy: -190.711323 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -56.781 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: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -618.536968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.536968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.423433 (E_RNA) where: Base-Base interactions energy: -450.121 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.886 local terms energy: -174.417400 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -851.488208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.488208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.925823 (E_RNA) where: Base-Base interactions energy: -609.272 where: short stacking energy: -258.895 Base-Backbone interact. energy: -0.902 local terms energy: -241.752006 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -68.623 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: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -842.474262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.474262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.679090 (E_RNA) where: Base-Base interactions energy: -600.123 where: short stacking energy: -243.122 Base-Backbone interact. energy: -1.626 local terms energy: -240.929862 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -70.341 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: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -771.642767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.642767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.546330 (E_RNA) where: Base-Base interactions energy: -557.159 where: short stacking energy: -216.775 Base-Backbone interact. energy: -0.236 local terms energy: -215.151500 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -54.176 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: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -785.625217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.625217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.099335 (E_RNA) where: Base-Base interactions energy: -568.566 where: short stacking energy: -221.647 Base-Backbone interact. energy: -1.830 local terms energy: -218.703406 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -56.031 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -721.556709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.556709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.321835 (E_RNA) where: Base-Base interactions energy: -502.538 where: short stacking energy: -200.991 Base-Backbone interact. energy: -1.434 local terms energy: -222.350016 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -53.647 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -763.409064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.409064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.273564 (E_RNA) where: Base-Base interactions energy: -566.961 where: short stacking energy: -211.824 Base-Backbone interact. energy: -0.049 local terms energy: -197.263631 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -58.005 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: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -703.950891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.950891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.854784 (E_RNA) where: Base-Base interactions energy: -519.227 where: short stacking energy: -195.639 Base-Backbone interact. energy: 0.835 local terms energy: -187.462607 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -52.656 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: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -707.939337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.939337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.610397 (E_RNA) where: Base-Base interactions energy: -532.173 where: short stacking energy: -206.753 Base-Backbone interact. energy: -1.970 local terms energy: -174.467903 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -54.668 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: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -676.659847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.659847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.861590 (E_RNA) where: Base-Base interactions energy: -494.914 where: short stacking energy: -201.038 Base-Backbone interact. energy: -0.149 local terms energy: -185.798648 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -613.348914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.348914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.648204 (E_RNA) where: Base-Base interactions energy: -442.109 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.919 local terms energy: -177.620207 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 7.299 (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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -872.807751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.807751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.286550 (E_RNA) where: Base-Base interactions energy: -625.666 where: short stacking energy: -260.893 Base-Backbone interact. energy: -1.780 local terms energy: -245.839771 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -72.371 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -855.188282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.188282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.827059 (E_RNA) where: Base-Base interactions energy: -604.429 where: short stacking energy: -256.937 Base-Backbone interact. energy: -0.380 local terms energy: -251.017841 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -71.576 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -813.313771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.313771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.313455 (E_RNA) where: Base-Base interactions energy: -585.164 where: short stacking energy: -231.851 Base-Backbone interact. energy: -0.332 local terms energy: -229.817843 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -65.447 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: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -750.624190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.624190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.686925 (E_RNA) where: Base-Base interactions energy: -545.387 where: short stacking energy: -219.468 Base-Backbone interact. energy: -0.570 local terms energy: -207.729367 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -57.664 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -783.074067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.074067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.636577 (E_RNA) where: Base-Base interactions energy: -568.657 where: short stacking energy: -221.270 Base-Backbone interact. energy: 0.152 local terms energy: -216.131930 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: 1.563 (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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -738.803731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.803731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.127232 (E_RNA) where: Base-Base interactions energy: -525.292 where: short stacking energy: -202.445 Base-Backbone interact. energy: -1.807 local terms energy: -217.028058 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -730.793478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.793478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.085661 (E_RNA) where: Base-Base interactions energy: -534.483 where: short stacking energy: -197.330 Base-Backbone interact. energy: 0.535 local terms energy: -198.137429 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -57.880 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: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -693.939559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.939559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.210318 (E_RNA) where: Base-Base interactions energy: -506.366 where: short stacking energy: -197.896 Base-Backbone interact. energy: -1.363 local terms energy: -191.481178 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -692.978292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.978292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.360613 (E_RNA) where: Base-Base interactions energy: -508.370 where: short stacking energy: -207.263 Base-Backbone interact. energy: -2.217 local terms energy: -185.773504 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -636.110799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.110799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.291000 (E_RNA) where: Base-Base interactions energy: -469.941 where: short stacking energy: -203.206 Base-Backbone interact. energy: 1.739 local terms energy: -178.089769 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 10.180 (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: 15 Temperature: 0.900000 Total energy: -869.181012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.181012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.701790 (E_RNA) where: Base-Base interactions energy: -614.849 where: short stacking energy: -251.762 Base-Backbone interact. energy: -1.632 local terms energy: -253.221360 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -70.153 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: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -840.435799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.435799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.697064 (E_RNA) where: Base-Base interactions energy: -605.100 where: short stacking energy: -258.693 Base-Backbone interact. energy: -0.558 local terms energy: -235.039292 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -76.796 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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -789.901798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.901798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.392127 (E_RNA) where: Base-Base interactions energy: -565.564 where: short stacking energy: -214.349 Base-Backbone interact. energy: -1.556 local terms energy: -225.271728 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -802.029906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.029906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.943463 (E_RNA) where: Base-Base interactions energy: -565.873 where: short stacking energy: -228.709 Base-Backbone interact. energy: 0.349 local terms energy: -237.418615 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -68.379 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: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -715.299471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.299471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.938723 (E_RNA) where: Base-Base interactions energy: -519.712 where: short stacking energy: -201.485 Base-Backbone interact. energy: 0.565 local terms energy: -196.792012 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -762.220868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.220868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.924780 (E_RNA) where: Base-Base interactions energy: -555.184 where: short stacking energy: -219.278 Base-Backbone interact. energy: -1.298 local terms energy: -208.442937 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -61.143 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -705.781348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.781348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.690351 (E_RNA) where: Base-Base interactions energy: -506.130 where: short stacking energy: -197.570 Base-Backbone interact. energy: -1.508 local terms energy: -203.052973 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -702.776839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.776839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.870687 (E_RNA) where: Base-Base interactions energy: -513.493 where: short stacking energy: -197.218 Base-Backbone interact. energy: -1.189 local terms energy: -190.188606 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -53.340 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -658.953091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.953091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.643111 (E_RNA) where: Base-Base interactions energy: -482.873 where: short stacking energy: -179.834 Base-Backbone interact. energy: -0.217 local terms energy: -178.552796 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -686.942812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.942812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.694595 (E_RNA) where: Base-Base interactions energy: -513.601 where: short stacking energy: -205.541 Base-Backbone interact. energy: 0.021 local terms energy: -178.115130 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -858.332703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.332703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.606967 (E_RNA) where: Base-Base interactions energy: -614.078 where: short stacking energy: -263.366 Base-Backbone interact. energy: -0.283 local terms energy: -244.246233 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -70.230 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: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -833.242539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.242539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.731307 (E_RNA) where: Base-Base interactions energy: -591.960 where: short stacking energy: -240.822 Base-Backbone interact. energy: 0.008 local terms energy: -241.778924 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -69.052 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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -807.174166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.174166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.775817 (E_RNA) where: Base-Base interactions energy: -572.473 where: short stacking energy: -230.000 Base-Backbone interact. energy: -1.380 local terms energy: -233.922844 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -59.758 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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -783.801706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.801706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.459776 (E_RNA) where: Base-Base interactions energy: -572.297 where: short stacking energy: -217.242 Base-Backbone interact. energy: -0.472 local terms energy: -217.690050 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -64.992 Dist. restrs. and SS energy: 6.658 (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: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -788.544940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.544940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.063210 (E_RNA) where: Base-Base interactions energy: -566.457 where: short stacking energy: -226.232 Base-Backbone interact. energy: -0.900 local terms energy: -222.705836 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -60.988 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -718.972262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.972262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.872058 (E_RNA) where: Base-Base interactions energy: -518.757 where: short stacking energy: -194.866 Base-Backbone interact. energy: -1.435 local terms energy: -200.679922 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -709.241622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.241622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.116296 (E_RNA) where: Base-Base interactions energy: -515.763 where: short stacking energy: -203.510 Base-Backbone interact. energy: -3.601 local terms energy: -198.752570 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -721.947518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.947518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.270663 (E_RNA) where: Base-Base interactions energy: -524.040 where: short stacking energy: -216.510 Base-Backbone interact. energy: -0.096 local terms energy: -201.134759 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -682.839254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.839254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.498776 (E_RNA) where: Base-Base interactions energy: -515.850 where: short stacking energy: -199.714 Base-Backbone interact. energy: 1.314 local terms energy: -170.962672 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -667.316350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.316350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.213470 (E_RNA) where: Base-Base interactions energy: -504.831 where: short stacking energy: -202.550 Base-Backbone interact. energy: 1.080 local terms energy: -174.461793 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: 10.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -867.919983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.919983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.369974 (E_RNA) where: Base-Base interactions energy: -609.779 where: short stacking energy: -249.732 Base-Backbone interact. energy: -0.208 local terms energy: -258.383486 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -68.501 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: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -844.162890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.162890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.250670 (E_RNA) where: Base-Base interactions energy: -607.932 where: short stacking energy: -245.803 Base-Backbone interact. energy: -1.583 local terms energy: -234.735663 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -72.439 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -841.600798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.600798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.942266 (E_RNA) where: Base-Base interactions energy: -609.299 where: short stacking energy: -244.355 Base-Backbone interact. energy: -0.509 local terms energy: -232.134387 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -70.832 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -807.927707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.927707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.902524 (E_RNA) where: Base-Base interactions energy: -577.378 where: short stacking energy: -230.333 Base-Backbone interact. energy: -0.498 local terms energy: -231.027001 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -66.362 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -768.503264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.503264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.231628 (E_RNA) where: Base-Base interactions energy: -553.062 where: short stacking energy: -239.483 Base-Backbone interact. energy: 1.550 local terms energy: -218.719777 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -68.206 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -721.681094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.681094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.155938 (E_RNA) where: Base-Base interactions energy: -525.986 where: short stacking energy: -201.687 Base-Backbone interact. energy: 1.322 local terms energy: -207.491859 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: 10.475 (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: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -704.976398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.976398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.836088 (E_RNA) where: Base-Base interactions energy: -503.641 where: short stacking energy: -196.431 Base-Backbone interact. energy: -1.054 local terms energy: -201.140869 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -53.870 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -709.616363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.616363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.062049 (E_RNA) where: Base-Base interactions energy: -531.464 where: short stacking energy: -212.073 Base-Backbone interact. energy: 2.410 local terms energy: -187.008194 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -675.753870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.753870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.836396 (E_RNA) where: Base-Base interactions energy: -492.447 where: short stacking energy: -191.505 Base-Backbone interact. energy: -1.108 local terms energy: -183.280972 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.143 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: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -615.254879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.254879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.797303 (E_RNA) where: Base-Base interactions energy: -449.872 where: short stacking energy: -163.817 Base-Backbone interact. energy: 2.517 local terms energy: -174.442143 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 6.542 (S_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: 18 Temperature: 0.900000 Total energy: -877.672348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.672348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.185089 (E_RNA) where: Base-Base interactions energy: -623.624 where: short stacking energy: -251.873 Base-Backbone interact. energy: -0.956 local terms energy: -253.605457 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -70.580 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: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -847.384032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.384032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.584167 (E_RNA) where: Base-Base interactions energy: -601.500 where: short stacking energy: -252.832 Base-Backbone interact. energy: -0.277 local terms energy: -245.807675 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -71.834 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -833.135455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.135455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.222593 (E_RNA) where: Base-Base interactions energy: -597.622 where: short stacking energy: -237.583 Base-Backbone interact. energy: -2.449 local terms energy: -234.151784 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -62.828 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -817.506374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.506374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.528650 (E_RNA) where: Base-Base interactions energy: -585.016 where: short stacking energy: -241.429 Base-Backbone interact. energy: 1.421 local terms energy: -234.933621 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -67.788 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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -759.961697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.961697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.894071 (E_RNA) where: Base-Base interactions energy: -546.142 where: short stacking energy: -225.346 Base-Backbone interact. energy: -0.491 local terms energy: -215.260765 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -54.683 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -720.166500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.166500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.904870 (E_RNA) where: Base-Base interactions energy: -537.716 where: short stacking energy: -211.833 Base-Backbone interact. energy: 0.263 local terms energy: -188.451810 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 5.738 (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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -727.289311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.289311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.574915 (E_RNA) where: Base-Base interactions energy: -512.225 where: short stacking energy: -198.805 Base-Backbone interact. energy: -0.682 local terms energy: -216.667494 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -55.138 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -729.155070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.155070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.424833 (E_RNA) where: Base-Base interactions energy: -536.718 where: short stacking energy: -200.703 Base-Backbone interact. energy: -1.382 local terms energy: -193.324934 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -54.406 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: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -704.367388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.367388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.920269 (E_RNA) where: Base-Base interactions energy: -506.085 where: short stacking energy: -197.447 Base-Backbone interact. energy: -0.758 local terms energy: -198.077381 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -60.910 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -641.512032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.512032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.837095 (E_RNA) where: Base-Base interactions energy: -461.967 where: short stacking energy: -192.997 Base-Backbone interact. energy: -1.624 local terms energy: -183.245663 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -862.307127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.307127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.623397 (E_RNA) where: Base-Base interactions energy: -616.355 where: short stacking energy: -249.433 Base-Backbone interact. energy: 1.646 local terms energy: -247.913637 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -65.119 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -844.585283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.585283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.839368 (E_RNA) where: Base-Base interactions energy: -604.157 where: short stacking energy: -231.282 Base-Backbone interact. energy: -2.660 local terms energy: -239.022497 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -66.534 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: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -825.294160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.294160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.629918 (E_RNA) where: Base-Base interactions energy: -590.252 where: short stacking energy: -242.010 Base-Backbone interact. energy: -0.920 local terms energy: -234.457387 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -71.521 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -792.203904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.203904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.894572 (E_RNA) where: Base-Base interactions energy: -568.092 where: short stacking energy: -244.503 Base-Backbone interact. energy: -0.717 local terms energy: -224.085286 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -64.209 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: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -821.287351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.287351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.754905 (E_RNA) where: Base-Base interactions energy: -593.064 where: short stacking energy: -242.769 Base-Backbone interact. energy: -0.559 local terms energy: -228.131659 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -70.731 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -752.657988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.657988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.081333 (E_RNA) where: Base-Base interactions energy: -530.367 where: short stacking energy: -201.616 Base-Backbone interact. energy: -0.343 local terms energy: -224.371318 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -700.169327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.169327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.498486 (E_RNA) where: Base-Base interactions energy: -509.699 where: short stacking energy: -207.898 Base-Backbone interact. energy: -1.568 local terms energy: -197.231630 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 8.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -690.630371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.630371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.567717 (E_RNA) where: Base-Base interactions energy: -503.908 where: short stacking energy: -198.749 Base-Backbone interact. energy: -1.699 local terms energy: -186.960967 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -710.050159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.050159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.481888 (E_RNA) where: Base-Base interactions energy: -524.961 where: short stacking energy: -205.716 Base-Backbone interact. energy: -0.616 local terms energy: -184.905289 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -57.252 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -650.735349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.735349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.478328 (E_RNA) where: Base-Base interactions energy: -472.748 where: short stacking energy: -191.426 Base-Backbone interact. energy: -0.116 local terms energy: -185.614148 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -55.299 Dist. restrs. and SS energy: 7.743 (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: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -848.173542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.173542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.166044 (E_RNA) where: Base-Base interactions energy: -611.230 where: short stacking energy: -246.437 Base-Backbone interact. energy: -2.216 local terms energy: -235.719470 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -66.877 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: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -853.557937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.557937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.588019 (E_RNA) where: Base-Base interactions energy: -605.055 where: short stacking energy: -248.157 Base-Backbone interact. energy: 0.247 local terms energy: -249.780210 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -76.982 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: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -830.216257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.216257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.524413 (E_RNA) where: Base-Base interactions energy: -597.999 where: short stacking energy: -246.742 Base-Backbone interact. energy: -2.112 local terms energy: -230.413919 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -67.882 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: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -762.245252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.245252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.640785 (E_RNA) where: Base-Base interactions energy: -535.006 where: short stacking energy: -229.303 Base-Backbone interact. energy: -2.128 local terms energy: -227.506881 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -64.912 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -810.187008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.187008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.064152 (E_RNA) where: Base-Base interactions energy: -583.632 where: short stacking energy: -242.326 Base-Backbone interact. energy: -0.780 local terms energy: -226.651663 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -68.838 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: 20 Temperature: 1.150000 Total energy: -767.980739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.980739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.183139 (E_RNA) where: Base-Base interactions energy: -555.047 where: short stacking energy: -230.612 Base-Backbone interact. energy: -0.575 local terms energy: -212.561924 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -718.160317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.160317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.062070 (E_RNA) where: Base-Base interactions energy: -524.355 where: short stacking energy: -206.894 Base-Backbone interact. energy: -1.255 local terms energy: -193.452235 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -673.852837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.852837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.219563 (E_RNA) where: Base-Base interactions energy: -479.276 where: short stacking energy: -173.061 Base-Backbone interact. energy: 0.839 local terms energy: -200.782928 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -725.945047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.945047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.790627 (E_RNA) where: Base-Base interactions energy: -522.102 where: short stacking energy: -206.795 Base-Backbone interact. energy: 2.090 local terms energy: -206.778868 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -60.992 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: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -649.763787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.763787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.065285 (E_RNA) where: Base-Base interactions energy: -459.082 where: short stacking energy: -181.525 Base-Backbone interact. energy: -0.325 local terms energy: -198.658440 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -57.165 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -865.326000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.326000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.202301 (E_RNA) where: Base-Base interactions energy: -621.531 where: short stacking energy: -257.024 Base-Backbone interact. energy: -1.304 local terms energy: -243.367127 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -70.200 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: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -838.450266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.450266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.806213 (E_RNA) where: Base-Base interactions energy: -598.989 where: short stacking energy: -243.204 Base-Backbone interact. energy: -2.381 local terms energy: -237.435803 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -66.565 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: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -849.683337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.683337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.045096 (E_RNA) where: Base-Base interactions energy: -602.438 where: short stacking energy: -247.759 Base-Backbone interact. energy: -0.749 local terms energy: -246.858020 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -70.318 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: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -826.576578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.576578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.934575 (E_RNA) where: Base-Base interactions energy: -601.700 where: short stacking energy: -242.153 Base-Backbone interact. energy: 3.466 local terms energy: -228.700661 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -67.475 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: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -773.822500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.822500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.399679 (E_RNA) where: Base-Base interactions energy: -557.595 where: short stacking energy: -225.337 Base-Backbone interact. energy: -0.383 local terms energy: -220.422359 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -60.633 Dist. restrs. and SS energy: 4.577 (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: 21 Temperature: 1.150000 Total energy: -786.572798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.572798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.833972 (E_RNA) where: Base-Base interactions energy: -578.465 where: short stacking energy: -227.244 Base-Backbone interact. energy: -0.894 local terms energy: -208.474921 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -67.474 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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -728.141202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.141202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.029147 (E_RNA) where: Base-Base interactions energy: -526.702 where: short stacking energy: -197.459 Base-Backbone interact. energy: -2.114 local terms energy: -200.213981 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -48.234 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: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -754.911410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.911410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.258392 (E_RNA) where: Base-Base interactions energy: -547.496 where: short stacking energy: -220.160 Base-Backbone interact. energy: -0.605 local terms energy: -208.156909 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 1.347 (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: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -634.973282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.973282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.075446 (E_RNA) where: Base-Base interactions energy: -464.159 where: short stacking energy: -182.409 Base-Backbone interact. energy: -1.792 local terms energy: -177.124306 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 8.102 (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: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -617.985738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.985738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.816585 (E_RNA) where: Base-Base interactions energy: -451.599 where: short stacking energy: -180.197 Base-Backbone interact. energy: 4.838 local terms energy: -181.055879 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 9.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -866.653745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.653745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.056992 (E_RNA) where: Base-Base interactions energy: -627.017 where: short stacking energy: -253.300 Base-Backbone interact. energy: -0.660 local terms energy: -239.379751 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -71.059 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -846.494295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.494295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.150854 (E_RNA) where: Base-Base interactions energy: -608.891 where: short stacking energy: -249.468 Base-Backbone interact. energy: -2.299 local terms energy: -236.960899 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -72.851 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -849.882242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.882242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.420671 (E_RNA) where: Base-Base interactions energy: -609.951 where: short stacking energy: -249.697 Base-Backbone interact. energy: -0.604 local terms energy: -239.865673 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -67.607 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: 22 Temperature: 1.050000 Total energy: -814.740610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.740610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.332608 (E_RNA) where: Base-Base interactions energy: -587.685 where: short stacking energy: -242.000 Base-Backbone interact. energy: -0.594 local terms energy: -227.053098 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -65.256 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: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -811.617252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.617252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.950220 (E_RNA) where: Base-Base interactions energy: -585.781 where: short stacking energy: -242.170 Base-Backbone interact. energy: -1.134 local terms energy: -225.035689 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -69.266 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: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -764.942508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.942508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.402379 (E_RNA) where: Base-Base interactions energy: -555.041 where: short stacking energy: -213.274 Base-Backbone interact. energy: 0.799 local terms energy: -212.160907 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -61.936 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: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -767.209194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.209194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.412471 (E_RNA) where: Base-Base interactions energy: -563.281 where: short stacking energy: -229.304 Base-Backbone interact. energy: -0.559 local terms energy: -204.572441 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -60.659 Dist. restrs. and SS energy: 1.203 (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: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -707.356675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.356675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.046191 (E_RNA) where: Base-Base interactions energy: -506.969 where: short stacking energy: -199.914 Base-Backbone interact. energy: -1.017 local terms energy: -201.060369 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -655.081793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.081793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.291822 (E_RNA) where: Base-Base interactions energy: -486.441 where: short stacking energy: -187.810 Base-Backbone interact. energy: -3.191 local terms energy: -173.659406 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -647.978395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.978395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.080634 (E_RNA) where: Base-Base interactions energy: -478.280 where: short stacking energy: -186.821 Base-Backbone interact. energy: 0.749 local terms energy: -175.550265 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -874.899646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.899646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.156877 (E_RNA) where: Base-Base interactions energy: -629.264 where: short stacking energy: -256.498 Base-Backbone interact. energy: -2.476 local terms energy: -243.417198 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -71.403 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -864.391340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.391340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.714015 (E_RNA) where: Base-Base interactions energy: -622.942 where: short stacking energy: -254.288 Base-Backbone interact. energy: -0.750 local terms energy: -241.021092 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -71.816 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -825.949832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.949832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.032520 (E_RNA) where: Base-Base interactions energy: -590.723 where: short stacking energy: -243.899 Base-Backbone interact. energy: -1.731 local terms energy: -234.578763 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -69.995 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: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -838.074966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.074966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.357503 (E_RNA) where: Base-Base interactions energy: -601.451 where: short stacking energy: -242.757 Base-Backbone interact. energy: -1.149 local terms energy: -235.757482 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -72.167 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -812.047236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.047236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.329696 (E_RNA) where: Base-Base interactions energy: -584.036 where: short stacking energy: -240.106 Base-Backbone interact. energy: -0.739 local terms energy: -228.555466 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -65.635 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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -778.523064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.523064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.949697 (E_RNA) where: Base-Base interactions energy: -569.734 where: short stacking energy: -230.228 Base-Backbone interact. energy: 0.149 local terms energy: -209.365512 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -63.090 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -783.225622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.225622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.812589 (E_RNA) where: Base-Base interactions energy: -566.803 where: short stacking energy: -226.630 Base-Backbone interact. energy: 2.308 local terms energy: -220.317957 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -66.850 Dist. restrs. and SS energy: 1.587 (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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -706.232150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.232150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.349287 (E_RNA) where: Base-Base interactions energy: -522.136 where: short stacking energy: -216.627 Base-Backbone interact. energy: 1.281 local terms energy: -187.493754 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -55.436 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -663.014083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.014083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.156869 (E_RNA) where: Base-Base interactions energy: -494.130 where: short stacking energy: -189.496 Base-Backbone interact. energy: -0.438 local terms energy: -177.589759 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -655.168553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.168553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.853648 (E_RNA) where: Base-Base interactions energy: -485.943 where: short stacking energy: -186.991 Base-Backbone interact. energy: -0.547 local terms energy: -171.363294 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -866.168928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.168928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.419812 (E_RNA) where: Base-Base interactions energy: -619.975 where: short stacking energy: -249.023 Base-Backbone interact. energy: -0.612 local terms energy: -245.832862 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -69.018 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -876.695011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.695011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.269962 (E_RNA) where: Base-Base interactions energy: -628.753 where: short stacking energy: -252.056 Base-Backbone interact. energy: -1.918 local terms energy: -246.598666 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -71.916 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -846.012104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.012104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.687786 (E_RNA) where: Base-Base interactions energy: -603.603 where: short stacking energy: -239.513 Base-Backbone interact. energy: -0.855 local terms energy: -243.230031 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -70.443 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -817.483743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.483743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.740765 (E_RNA) where: Base-Base interactions energy: -589.165 where: short stacking energy: -240.419 Base-Backbone interact. energy: 0.389 local terms energy: -228.964913 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -71.574 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -816.621050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.621050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.002248 (E_RNA) where: Base-Base interactions energy: -579.990 where: short stacking energy: -238.524 Base-Backbone interact. energy: -0.603 local terms energy: -236.409401 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -792.175730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.175730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.773167 (E_RNA) where: Base-Base interactions energy: -558.228 where: short stacking energy: -214.469 Base-Backbone interact. energy: -0.464 local terms energy: -234.081459 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -761.031119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.031119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.029399 (E_RNA) where: Base-Base interactions energy: -561.126 where: short stacking energy: -221.830 Base-Backbone interact. energy: -1.751 local terms energy: -200.152925 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -59.615 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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -713.645337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.645337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.375386 (E_RNA) where: Base-Base interactions energy: -515.458 where: short stacking energy: -208.712 Base-Backbone interact. energy: -0.447 local terms energy: -200.470048 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -56.063 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -666.473936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.473936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.255265 (E_RNA) where: Base-Base interactions energy: -485.830 where: short stacking energy: -186.655 Base-Backbone interact. energy: -0.909 local terms energy: -183.516171 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -675.943228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.943228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.345347 (E_RNA) where: Base-Base interactions energy: -515.844 where: short stacking energy: -211.821 Base-Backbone interact. energy: 2.592 local terms energy: -169.093092 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: 6.402 (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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -880.708013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.708013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.867082 (E_RNA) where: Base-Base interactions energy: -621.438 where: short stacking energy: -268.471 Base-Backbone interact. energy: -1.891 local terms energy: -257.538614 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -73.634 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -850.332220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.332220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.653615 (E_RNA) where: Base-Base interactions energy: -608.424 where: short stacking energy: -248.027 Base-Backbone interact. energy: -1.470 local terms energy: -240.759989 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -67.989 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -837.403179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.403179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.740946 (E_RNA) where: Base-Base interactions energy: -606.224 where: short stacking energy: -246.789 Base-Backbone interact. energy: -1.314 local terms energy: -231.203134 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -824.891297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.891297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.414210 (E_RNA) where: Base-Base interactions energy: -601.283 where: short stacking energy: -238.019 Base-Backbone interact. energy: -0.760 local terms energy: -223.370494 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -68.595 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -788.455477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.455477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.240572 (E_RNA) where: Base-Base interactions energy: -569.978 where: short stacking energy: -233.007 Base-Backbone interact. energy: 0.052 local terms energy: -219.314050 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -62.668 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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -810.532020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.532020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.918515 (E_RNA) where: Base-Base interactions energy: -580.963 where: short stacking energy: -242.825 Base-Backbone interact. energy: -1.426 local terms energy: -228.529715 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -65.748 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -741.270821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.270821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.278436 (E_RNA) where: Base-Base interactions energy: -536.060 where: short stacking energy: -215.536 Base-Backbone interact. energy: 0.007 local terms energy: -208.226200 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -55.040 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -722.494198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.494198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.059751 (E_RNA) where: Base-Base interactions energy: -549.849 where: short stacking energy: -216.821 Base-Backbone interact. energy: 3.294 local terms energy: -177.504892 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -55.660 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: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -663.001243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.001243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.431331 (E_RNA) where: Base-Base interactions energy: -486.368 where: short stacking energy: -203.412 Base-Backbone interact. energy: -0.658 local terms energy: -185.405607 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -664.338224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.338224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.045291 (E_RNA) where: Base-Base interactions energy: -513.226 where: short stacking energy: -205.246 Base-Backbone interact. energy: 0.042 local terms energy: -155.860979 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -859.374921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.374921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.897776 (E_RNA) where: Base-Base interactions energy: -609.273 where: short stacking energy: -253.072 Base-Backbone interact. energy: -1.045 local terms energy: -249.580486 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -69.358 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: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -860.359334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.359334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.856656 (E_RNA) where: Base-Base interactions energy: -615.075 where: short stacking energy: -255.559 Base-Backbone interact. energy: -0.811 local terms energy: -244.971307 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -77.272 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -820.186840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.186840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.767567 (E_RNA) where: Base-Base interactions energy: -605.893 where: short stacking energy: -243.541 Base-Backbone interact. energy: -0.872 local terms energy: -214.002553 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -68.919 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: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -825.171373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.171373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.504842 (E_RNA) where: Base-Base interactions energy: -585.568 where: short stacking energy: -239.780 Base-Backbone interact. energy: -2.226 local terms energy: -238.710943 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -69.129 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: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -798.542144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.542144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.924948 (E_RNA) where: Base-Base interactions energy: -582.099 where: short stacking energy: -235.167 Base-Backbone interact. energy: -1.459 local terms energy: -215.366550 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -809.153860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.153860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.476874 (E_RNA) where: Base-Base interactions energy: -583.015 where: short stacking energy: -238.183 Base-Backbone interact. energy: -0.394 local terms energy: -226.067938 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -73.791 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -742.866971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.866971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.541277 (E_RNA) where: Base-Base interactions energy: -536.208 where: short stacking energy: -215.056 Base-Backbone interact. energy: -0.201 local terms energy: -207.132315 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -744.076565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.076565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.716604 (E_RNA) where: Base-Base interactions energy: -537.752 where: short stacking energy: -213.283 Base-Backbone interact. energy: -2.021 local terms energy: -204.943270 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -60.167 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: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -688.978804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.978804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.524379 (E_RNA) where: Base-Base interactions energy: -509.389 where: short stacking energy: -198.877 Base-Backbone interact. energy: -2.345 local terms energy: -181.791256 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -667.064559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.064559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.320853 (E_RNA) where: Base-Base interactions energy: -489.748 where: short stacking energy: -189.429 Base-Backbone interact. energy: -0.685 local terms energy: -180.887985 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 4.256 (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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -853.866776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.866776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.365389 (E_RNA) where: Base-Base interactions energy: -606.964 where: short stacking energy: -250.171 Base-Backbone interact. energy: -2.275 local terms energy: -245.126241 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -71.526 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: 27 Temperature: 0.950000 Total energy: -852.636041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.636041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.809196 (E_RNA) where: Base-Base interactions energy: -611.293 where: short stacking energy: -245.480 Base-Backbone interact. energy: -1.022 local terms energy: -240.494466 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -72.614 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -843.607166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.607166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.057721 (E_RNA) where: Base-Base interactions energy: -604.554 where: short stacking energy: -243.234 Base-Backbone interact. energy: -2.809 local terms energy: -236.694197 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -72.832 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -802.552694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.552694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.337152 (E_RNA) where: Base-Base interactions energy: -580.476 where: short stacking energy: -244.502 Base-Backbone interact. energy: -1.515 local terms energy: -222.345747 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -69.978 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: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -808.947476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.947476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.415519 (E_RNA) where: Base-Base interactions energy: -578.598 where: short stacking energy: -243.481 Base-Backbone interact. energy: -1.716 local terms energy: -229.100991 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -68.902 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -789.835606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.835606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.439101 (E_RNA) where: Base-Base interactions energy: -573.999 where: short stacking energy: -235.387 Base-Backbone interact. energy: -0.561 local terms energy: -215.879399 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -69.361 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -719.438525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.438525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.609232 (E_RNA) where: Base-Base interactions energy: -525.443 where: short stacking energy: -213.168 Base-Backbone interact. energy: 5.518 local terms energy: -200.683646 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -54.152 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: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -746.460691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.460691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.975623 (E_RNA) where: Base-Base interactions energy: -549.169 where: short stacking energy: -226.221 Base-Backbone interact. energy: -0.349 local terms energy: -199.457146 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: 2.515 (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: 27 Temperature: 1.300000 Total energy: -675.470704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.470704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.658051 (E_RNA) where: Base-Base interactions energy: -484.423 where: short stacking energy: -184.054 Base-Backbone interact. energy: -1.608 local terms energy: -194.626665 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -661.139768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.139768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.475541 (E_RNA) where: Base-Base interactions energy: -465.245 where: short stacking energy: -184.656 Base-Backbone interact. energy: -1.224 local terms energy: -201.007086 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -876.497103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.497103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.796087 (E_RNA) where: Base-Base interactions energy: -624.041 where: short stacking energy: -257.179 Base-Backbone interact. energy: -0.283 local terms energy: -252.471964 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -72.683 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -843.226962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.226962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.247530 (E_RNA) where: Base-Base interactions energy: -600.306 where: short stacking energy: -252.822 Base-Backbone interact. energy: -1.140 local terms energy: -242.801306 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -72.296 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: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -846.849301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.849301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.311321 (E_RNA) where: Base-Base interactions energy: -601.772 where: short stacking energy: -240.666 Base-Backbone interact. energy: -1.688 local terms energy: -243.851219 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -69.259 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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -812.908049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.908049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.420302 (E_RNA) where: Base-Base interactions energy: -584.338 where: short stacking energy: -230.436 Base-Backbone interact. energy: -0.655 local terms energy: -228.427847 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -59.195 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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -812.952324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.952324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.540202 (E_RNA) where: Base-Base interactions energy: -582.398 where: short stacking energy: -232.737 Base-Backbone interact. energy: -0.337 local terms energy: -230.805085 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -69.313 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -783.047777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.047777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.732851 (E_RNA) where: Base-Base interactions energy: -567.735 where: short stacking energy: -229.096 Base-Backbone interact. energy: -1.205 local terms energy: -214.793473 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -62.175 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: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -778.732150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.732150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.078476 (E_RNA) where: Base-Base interactions energy: -557.982 where: short stacking energy: -222.218 Base-Backbone interact. energy: -1.066 local terms energy: -220.029899 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -708.214740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.214740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.891898 (E_RNA) where: Base-Base interactions energy: -511.444 where: short stacking energy: -206.380 Base-Backbone interact. energy: -1.725 local terms energy: -195.723163 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -49.207 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: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -651.904049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.904049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.573946 (E_RNA) where: Base-Base interactions energy: -484.033 where: short stacking energy: -194.873 Base-Backbone interact. energy: 0.911 local terms energy: -175.452510 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 6.670 (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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -661.055572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.055572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.323133 (E_RNA) where: Base-Base interactions energy: -473.130 where: short stacking energy: -191.280 Base-Backbone interact. energy: 0.593 local terms energy: -191.786715 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -57.234 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -858.290906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.290906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.700544 (E_RNA) where: Base-Base interactions energy: -612.341 where: short stacking energy: -253.169 Base-Backbone interact. energy: -0.642 local terms energy: -245.717812 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -66.281 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: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -866.163570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.163570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.651112 (E_RNA) where: Base-Base interactions energy: -627.065 where: short stacking energy: -246.265 Base-Backbone interact. energy: -1.180 local terms energy: -238.406186 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -72.870 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: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -860.519998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.519998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.639746 (E_RNA) where: Base-Base interactions energy: -607.330 where: short stacking energy: -252.093 Base-Backbone interact. energy: 0.604 local terms energy: -253.913360 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -74.037 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -804.460748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.460748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.255639 (E_RNA) where: Base-Base interactions energy: -579.096 where: short stacking energy: -230.979 Base-Backbone interact. energy: -0.419 local terms energy: -225.741004 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -68.171 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: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -809.886818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.886818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.254986 (E_RNA) where: Base-Base interactions energy: -579.523 where: short stacking energy: -235.697 Base-Backbone interact. energy: -0.876 local terms energy: -229.856603 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -72.394 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -803.111661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.111661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.454161 (E_RNA) where: Base-Base interactions energy: -566.571 where: short stacking energy: -235.031 Base-Backbone interact. energy: -0.183 local terms energy: -236.700556 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -63.534 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: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -752.442032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.442032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.211806 (E_RNA) where: Base-Base interactions energy: -537.486 where: short stacking energy: -206.585 Base-Backbone interact. energy: -1.859 local terms energy: -213.867177 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -60.149 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: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -683.078397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.078397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.092958 (E_RNA) where: Base-Base interactions energy: -495.505 where: short stacking energy: -196.048 Base-Backbone interact. energy: 1.067 local terms energy: -190.655093 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -630.539397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.539397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.747496 (E_RNA) where: Base-Base interactions energy: -470.514 where: short stacking energy: -178.406 Base-Backbone interact. energy: -1.364 local terms energy: -165.868837 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -654.352919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.352919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.758622 (E_RNA) where: Base-Base interactions energy: -475.480 where: short stacking energy: -191.886 Base-Backbone interact. energy: 0.268 local terms energy: -185.546759 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 6.406 (S_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: 30 Temperature: 0.900000 Total energy: -876.752981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.752981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.342731 (E_RNA) where: Base-Base interactions energy: -625.143 where: short stacking energy: -257.631 Base-Backbone interact. energy: -0.336 local terms energy: -251.864087 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -74.265 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: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -859.689224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.689224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.802219 (E_RNA) where: Base-Base interactions energy: -611.117 where: short stacking energy: -251.755 Base-Backbone interact. energy: -1.334 local terms energy: -247.350942 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -69.585 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -832.889957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.889957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.930950 (E_RNA) where: Base-Base interactions energy: -591.089 where: short stacking energy: -245.651 Base-Backbone interact. energy: -0.701 local terms energy: -242.140586 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -69.464 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: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -821.106848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.106848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.741373 (E_RNA) where: Base-Base interactions energy: -591.525 where: short stacking energy: -246.756 Base-Backbone interact. energy: 1.031 local terms energy: -231.247189 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -810.360900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.360900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.957107 (E_RNA) where: Base-Base interactions energy: -587.257 where: short stacking energy: -230.871 Base-Backbone interact. energy: -0.446 local terms energy: -223.253468 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -69.172 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: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -795.579722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.579722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.314130 (E_RNA) where: Base-Base interactions energy: -568.123 where: short stacking energy: -238.319 Base-Backbone interact. energy: -0.687 local terms energy: -227.504413 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -66.562 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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -767.769985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.769985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.152400 (E_RNA) where: Base-Base interactions energy: -568.732 where: short stacking energy: -234.997 Base-Backbone interact. energy: 0.377 local terms energy: -199.798066 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -62.615 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: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -704.200390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.200390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.433870 (E_RNA) where: Base-Base interactions energy: -506.698 where: short stacking energy: -193.050 Base-Backbone interact. energy: -0.915 local terms energy: -197.821012 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -53.205 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -682.210265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.210265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.332028 (E_RNA) where: Base-Base interactions energy: -482.138 where: short stacking energy: -186.102 Base-Backbone interact. energy: -0.005 local terms energy: -203.188140 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -665.109825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.109825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.066373 (E_RNA) where: Base-Base interactions energy: -487.134 where: short stacking energy: -191.511 Base-Backbone interact. energy: -1.292 local terms energy: -179.640111 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -49.054 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: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -880.978833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.978833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.036672 (E_RNA) where: Base-Base interactions energy: -638.115 where: short stacking energy: -256.194 Base-Backbone interact. energy: -1.357 local terms energy: -241.564628 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -844.973989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.973989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.289158 (E_RNA) where: Base-Base interactions energy: -604.680 where: short stacking energy: -257.223 Base-Backbone interact. energy: -0.731 local terms energy: -239.877994 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -70.012 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -828.151267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.151267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.986712 (E_RNA) where: Base-Base interactions energy: -608.518 where: short stacking energy: -248.348 Base-Backbone interact. energy: -0.847 local terms energy: -219.622194 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -68.566 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: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -824.427106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.427106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.648150 (E_RNA) where: Base-Base interactions energy: -590.507 where: short stacking energy: -242.449 Base-Backbone interact. energy: -0.096 local terms energy: -234.045879 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -70.633 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -800.554056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.554056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.908566 (E_RNA) where: Base-Base interactions energy: -590.925 where: short stacking energy: -244.266 Base-Backbone interact. energy: -0.458 local terms energy: -209.526092 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -64.770 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: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -779.997856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.997856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.396223 (E_RNA) where: Base-Base interactions energy: -568.860 where: short stacking energy: -218.225 Base-Backbone interact. energy: -0.556 local terms energy: -210.980142 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -59.817 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: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -783.246628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.246628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.747943 (E_RNA) where: Base-Base interactions energy: -556.083 where: short stacking energy: -219.590 Base-Backbone interact. energy: 0.113 local terms energy: -227.778361 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -64.153 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -715.608533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.608533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.185455 (E_RNA) where: Base-Base interactions energy: -514.136 where: short stacking energy: -208.986 Base-Backbone interact. energy: -0.452 local terms energy: -201.597513 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -57.561 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: 31 Temperature: 1.300000 Total energy: -698.462828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.462828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.795099 (E_RNA) where: Base-Base interactions energy: -519.041 where: short stacking energy: -202.827 Base-Backbone interact. energy: -1.546 local terms energy: -185.207674 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -56.020 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -629.719257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.719257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.820074 (E_RNA) where: Base-Base interactions energy: -442.218 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.479 local terms energy: -196.123370 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -877.888951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.888951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.370437 (E_RNA) where: Base-Base interactions energy: -633.337 where: short stacking energy: -260.366 Base-Backbone interact. energy: -1.403 local terms energy: -243.630953 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -77.532 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -844.699468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.699468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.050074 (E_RNA) where: Base-Base interactions energy: -603.479 where: short stacking energy: -248.166 Base-Backbone interact. energy: -0.392 local terms energy: -241.179093 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -69.566 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -836.416702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.416702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.093239 (E_RNA) where: Base-Base interactions energy: -606.407 where: short stacking energy: -234.950 Base-Backbone interact. energy: -1.461 local terms energy: -229.225656 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -66.206 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: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -811.373904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.373904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.956703 (E_RNA) where: Base-Base interactions energy: -567.247 where: short stacking energy: -229.075 Base-Backbone interact. energy: -0.675 local terms energy: -244.033963 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -802.706053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.706053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.380085 (E_RNA) where: Base-Base interactions energy: -571.833 where: short stacking energy: -237.657 Base-Backbone interact. energy: -0.851 local terms energy: -230.696772 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -69.392 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -775.788167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.788167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.493282 (E_RNA) where: Base-Base interactions energy: -574.383 where: short stacking energy: -232.333 Base-Backbone interact. energy: -1.195 local terms energy: -200.915902 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -790.802227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.802227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.823573 (E_RNA) where: Base-Base interactions energy: -576.404 where: short stacking energy: -233.636 Base-Backbone interact. energy: 0.644 local terms energy: -216.063738 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -62.619 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -697.709779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.709779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.840449 (E_RNA) where: Base-Base interactions energy: -494.313 where: short stacking energy: -190.858 Base-Backbone interact. energy: -0.322 local terms energy: -205.205508 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -690.364978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.364978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.650367 (E_RNA) where: Base-Base interactions energy: -510.364 where: short stacking energy: -210.586 Base-Backbone interact. energy: -0.576 local terms energy: -183.710801 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -56.694 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -630.391675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.391675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.602744 (E_RNA) where: Base-Base interactions energy: -469.691 where: short stacking energy: -176.807 Base-Backbone interact. energy: 4.093 local terms energy: -172.005387 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -879.334220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.334220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.632262 (E_RNA) where: Base-Base interactions energy: -627.983 where: short stacking energy: -254.047 Base-Backbone interact. energy: -1.332 local terms energy: -250.317553 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -75.118 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: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -848.152305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.152305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.228530 (E_RNA) where: Base-Base interactions energy: -591.088 where: short stacking energy: -241.890 Base-Backbone interact. energy: -1.048 local terms energy: -256.091930 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -69.184 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -860.200672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.200672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.764030 (E_RNA) where: Base-Base interactions energy: -619.846 where: short stacking energy: -251.993 Base-Backbone interact. energy: -0.428 local terms energy: -240.490113 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -71.963 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -811.280797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.280797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.116642 (E_RNA) where: Base-Base interactions energy: -597.792 where: short stacking energy: -239.504 Base-Backbone interact. energy: -0.382 local terms energy: -213.942513 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -61.337 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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -801.086648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.086648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.638566 (E_RNA) where: Base-Base interactions energy: -578.118 where: short stacking energy: -243.114 Base-Backbone interact. energy: -2.182 local terms energy: -222.338853 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -65.496 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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -787.137170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.137170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.750118 (E_RNA) where: Base-Base interactions energy: -560.391 where: short stacking energy: -220.205 Base-Backbone interact. energy: -0.178 local terms energy: -227.181024 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -68.609 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -767.396636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.396636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.281957 (E_RNA) where: Base-Base interactions energy: -554.569 where: short stacking energy: -225.570 Base-Backbone interact. energy: 0.703 local terms energy: -214.415940 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -63.385 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: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -695.152073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.152073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.676760 (E_RNA) where: Base-Base interactions energy: -498.080 where: short stacking energy: -193.895 Base-Backbone interact. energy: -2.048 local terms energy: -199.548874 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -694.636059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.636059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.219646 (E_RNA) where: Base-Base interactions energy: -501.596 where: short stacking energy: -193.356 Base-Backbone interact. energy: -0.915 local terms energy: -193.708861 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -55.844 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: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -645.194658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.194658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.342682 (E_RNA) where: Base-Base interactions energy: -455.338 where: short stacking energy: -166.958 Base-Backbone interact. energy: 0.453 local terms energy: -194.457991 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 4.148 (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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -864.440775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.440775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.273225 (E_RNA) where: Base-Base interactions energy: -623.676 where: short stacking energy: -256.971 Base-Backbone interact. energy: -1.239 local terms energy: -240.358671 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -73.295 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -874.678500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.678500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.784913 (E_RNA) where: Base-Base interactions energy: -629.397 where: short stacking energy: -264.393 Base-Backbone interact. energy: 0.079 local terms energy: -245.466758 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -76.782 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -833.905721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.905721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.661654 (E_RNA) where: Base-Base interactions energy: -585.612 where: short stacking energy: -243.097 Base-Backbone interact. energy: -0.369 local terms energy: -248.681153 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -71.354 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -812.557156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.557156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.112823 (E_RNA) where: Base-Base interactions energy: -582.274 where: short stacking energy: -238.798 Base-Backbone interact. energy: -0.512 local terms energy: -230.326813 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -806.884231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.884231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.376457 (E_RNA) where: Base-Base interactions energy: -597.411 where: short stacking energy: -236.264 Base-Backbone interact. energy: 2.425 local terms energy: -212.390801 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -63.433 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -784.887741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.887741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.994864 (E_RNA) where: Base-Base interactions energy: -560.649 where: short stacking energy: -229.123 Base-Backbone interact. energy: -2.550 local terms energy: -222.796030 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -69.439 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -781.238834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.238834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.840841 (E_RNA) where: Base-Base interactions energy: -563.057 where: short stacking energy: -223.835 Base-Backbone interact. energy: -0.661 local terms energy: -218.123075 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -63.992 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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -693.724224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.724224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.634470 (E_RNA) where: Base-Base interactions energy: -512.563 where: short stacking energy: -204.571 Base-Backbone interact. energy: 4.938 local terms energy: -193.008960 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -57.365 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: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -669.828275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.828275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.633054 (E_RNA) where: Base-Base interactions energy: -484.283 where: short stacking energy: -197.008 Base-Backbone interact. energy: -0.994 local terms energy: -194.356071 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 9.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -679.358766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.358766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.367535 (E_RNA) where: Base-Base interactions energy: -506.637 where: short stacking energy: -205.194 Base-Backbone interact. energy: -0.381 local terms energy: -179.350386 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -870.020662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.020662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.051182 (E_RNA) where: Base-Base interactions energy: -637.457 where: short stacking energy: -250.637 Base-Backbone interact. energy: -0.446 local terms energy: -232.148525 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -72.713 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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -847.996234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.996234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.569024 (E_RNA) where: Base-Base interactions energy: -587.596 where: short stacking energy: -249.428 Base-Backbone interact. energy: -0.156 local terms energy: -260.816881 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -70.674 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: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -850.917872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.917872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.416949 (E_RNA) where: Base-Base interactions energy: -612.216 where: short stacking energy: -244.338 Base-Backbone interact. energy: -1.841 local terms energy: -237.360053 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -74.149 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -815.145146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.145146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.424782 (E_RNA) where: Base-Base interactions energy: -581.439 where: short stacking energy: -225.833 Base-Backbone interact. energy: -1.729 local terms energy: -232.257013 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -800.868577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.868577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.201362 (E_RNA) where: Base-Base interactions energy: -577.823 where: short stacking energy: -211.126 Base-Backbone interact. energy: 0.799 local terms energy: -224.177237 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -61.704 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -798.799473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.799473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.157239 (E_RNA) where: Base-Base interactions energy: -578.431 where: short stacking energy: -243.586 Base-Backbone interact. energy: -0.363 local terms energy: -220.362282 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -68.481 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -763.521587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.521587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.998749 (E_RNA) where: Base-Base interactions energy: -543.255 where: short stacking energy: -211.186 Base-Backbone interact. energy: -0.625 local terms energy: -220.118976 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -702.176907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.176907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.880701 (E_RNA) where: Base-Base interactions energy: -508.548 where: short stacking energy: -203.892 Base-Backbone interact. energy: -1.026 local terms energy: -198.306073 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 5.704 (S_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: 35 Temperature: 1.300000 Total energy: -657.266932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.266932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.348611 (E_RNA) where: Base-Base interactions energy: -482.584 where: short stacking energy: -184.383 Base-Backbone interact. energy: 2.378 local terms energy: -180.142040 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 3.082 (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: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -680.936514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.936514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.953666 (E_RNA) where: Base-Base interactions energy: -509.439 where: short stacking energy: -201.066 Base-Backbone interact. energy: 5.061 local terms energy: -178.576033 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.694 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: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -847.317474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.317474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.277488 (E_RNA) where: Base-Base interactions energy: -609.026 where: short stacking energy: -243.319 Base-Backbone interact. energy: -0.589 local terms energy: -238.662138 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -67.693 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -855.984282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.984282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.260158 (E_RNA) where: Base-Base interactions energy: -612.887 where: short stacking energy: -251.699 Base-Backbone interact. energy: -0.737 local terms energy: -242.635734 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -73.049 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -852.592460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.592460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.934874 (E_RNA) where: Base-Base interactions energy: -621.627 where: short stacking energy: -243.342 Base-Backbone interact. energy: -0.719 local terms energy: -230.588999 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -67.033 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -830.840611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.840611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.472780 (E_RNA) where: Base-Base interactions energy: -591.768 where: short stacking energy: -241.965 Base-Backbone interact. energy: -1.139 local terms energy: -238.566568 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -64.281 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -803.412824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.412824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.453434 (E_RNA) where: Base-Base interactions energy: -559.328 where: short stacking energy: -232.879 Base-Backbone interact. energy: -0.969 local terms energy: -244.156240 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -74.896 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: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -794.149634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.149634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.804997 (E_RNA) where: Base-Base interactions energy: -576.488 where: short stacking energy: -232.448 Base-Backbone interact. energy: 1.971 local terms energy: -220.288210 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -63.747 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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -775.358016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.358016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.647497 (E_RNA) where: Base-Base interactions energy: -559.645 where: short stacking energy: -226.557 Base-Backbone interact. energy: -0.075 local terms energy: -215.927919 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -62.659 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: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -704.723792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.723792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.699089 (E_RNA) where: Base-Base interactions energy: -535.353 where: short stacking energy: -219.559 Base-Backbone interact. energy: 1.052 local terms energy: -173.397859 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -705.672986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.672986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.962514 (E_RNA) where: Base-Base interactions energy: -508.988 where: short stacking energy: -200.004 Base-Backbone interact. energy: 5.282 local terms energy: -204.256870 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -60.203 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: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -653.582348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.582348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.279016 (E_RNA) where: Base-Base interactions energy: -482.210 where: short stacking energy: -182.734 Base-Backbone interact. energy: -0.635 local terms energy: -175.434396 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -857.570607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.570607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.846807 (E_RNA) where: Base-Base interactions energy: -623.005 where: short stacking energy: -257.556 Base-Backbone interact. energy: -0.385 local terms energy: -234.457047 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -67.434 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -851.707298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.707298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.091522 (E_RNA) where: Base-Base interactions energy: -606.043 where: short stacking energy: -246.850 Base-Backbone interact. energy: -0.727 local terms energy: -245.321857 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -70.992 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: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -852.726200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.726200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.980118 (E_RNA) where: Base-Base interactions energy: -613.247 where: short stacking energy: -246.637 Base-Backbone interact. energy: 0.787 local terms energy: -240.520937 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -70.619 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -834.656881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.656881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.460882 (E_RNA) where: Base-Base interactions energy: -601.743 where: short stacking energy: -234.968 Base-Backbone interact. energy: -0.805 local terms energy: -232.912872 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -69.256 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -802.956607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.956607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.514376 (E_RNA) where: Base-Base interactions energy: -575.772 where: short stacking energy: -234.977 Base-Backbone interact. energy: -0.760 local terms energy: -226.982563 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -63.569 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: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -788.017032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.017032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.456973 (E_RNA) where: Base-Base interactions energy: -561.468 where: short stacking energy: -221.175 Base-Backbone interact. energy: -0.142 local terms energy: -226.847167 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -63.173 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: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -779.937361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.937361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.293950 (E_RNA) where: Base-Base interactions energy: -579.209 where: short stacking energy: -226.639 Base-Backbone interact. energy: -0.416 local terms energy: -200.669017 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -62.340 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: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -696.495937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.495937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.704416 (E_RNA) where: Base-Base interactions energy: -481.961 where: short stacking energy: -192.013 Base-Backbone interact. energy: -0.870 local terms energy: -215.873459 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -60.292 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: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -691.290445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.290445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.565202 (E_RNA) where: Base-Base interactions energy: -506.726 where: short stacking energy: -204.123 Base-Backbone interact. energy: 1.140 local terms energy: -186.978940 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -59.550 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: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -653.770912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.770912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.182940 (E_RNA) where: Base-Base interactions energy: -475.606 where: short stacking energy: -192.005 Base-Backbone interact. energy: 1.482 local terms energy: -185.058898 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -52.087 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: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -862.679014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.679014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.067546 (E_RNA) where: Base-Base interactions energy: -613.437 where: short stacking energy: -253.085 Base-Backbone interact. energy: -0.042 local terms energy: -249.588444 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -68.760 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -852.243248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.243248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.386356 (E_RNA) where: Base-Base interactions energy: -608.850 where: short stacking energy: -246.414 Base-Backbone interact. energy: -1.741 local terms energy: -241.795159 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -69.716 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -836.720581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.720581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.222873 (E_RNA) where: Base-Base interactions energy: -597.648 where: short stacking energy: -241.454 Base-Backbone interact. energy: -1.515 local terms energy: -238.059907 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -70.983 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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -829.791680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.791680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.956006 (E_RNA) where: Base-Base interactions energy: -589.294 where: short stacking energy: -246.133 Base-Backbone interact. energy: -2.464 local terms energy: -238.198529 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -67.348 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -812.673893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.673893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.793493 (E_RNA) where: Base-Base interactions energy: -594.213 where: short stacking energy: -238.368 Base-Backbone interact. energy: 1.156 local terms energy: -219.736035 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -65.271 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -778.382580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.382580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.390505 (E_RNA) where: Base-Base interactions energy: -557.788 where: short stacking energy: -226.043 Base-Backbone interact. energy: -0.563 local terms energy: -221.039685 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -70.415 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -777.556470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.556470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.988154 (E_RNA) where: Base-Base interactions energy: -559.965 where: short stacking energy: -226.772 Base-Backbone interact. energy: -0.522 local terms energy: -218.501330 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -63.266 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: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -719.826807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.826807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.926893 (E_RNA) where: Base-Base interactions energy: -505.731 where: short stacking energy: -205.286 Base-Backbone interact. energy: -0.657 local terms energy: -217.539127 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -56.340 Dist. restrs. and SS energy: 4.100 (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: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -661.024071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.024071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.970437 (E_RNA) where: Base-Base interactions energy: -477.186 where: short stacking energy: -191.471 Base-Backbone interact. energy: -0.438 local terms energy: -186.346447 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -664.089130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.089130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.824890 (E_RNA) where: Base-Base interactions energy: -493.708 where: short stacking energy: -197.198 Base-Backbone interact. energy: -0.387 local terms energy: -176.730079 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -876.323633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.323633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.685868 (E_RNA) where: Base-Base interactions energy: -621.613 where: short stacking energy: -260.960 Base-Backbone interact. energy: -0.403 local terms energy: -254.670128 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -75.209 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -850.240409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.240409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.948273 (E_RNA) where: Base-Base interactions energy: -615.423 where: short stacking energy: -243.298 Base-Backbone interact. energy: -1.347 local terms energy: -234.178210 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -68.797 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -829.882919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.882919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.121192 (E_RNA) where: Base-Base interactions energy: -587.065 where: short stacking energy: -241.904 Base-Backbone interact. energy: 1.363 local terms energy: -244.418992 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -63.710 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -815.020841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.020841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.416564 (E_RNA) where: Base-Base interactions energy: -592.239 where: short stacking energy: -238.735 Base-Backbone interact. energy: -2.288 local terms energy: -220.890096 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -69.080 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -815.019991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.019991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.245220 (E_RNA) where: Base-Base interactions energy: -592.703 where: short stacking energy: -240.495 Base-Backbone interact. energy: -0.336 local terms energy: -222.205981 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -67.193 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -783.019328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.019328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.123111 (E_RNA) where: Base-Base interactions energy: -556.489 where: short stacking energy: -221.004 Base-Backbone interact. energy: -2.733 local terms energy: -224.901135 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -60.376 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: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -782.665979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.665979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.384732 (E_RNA) where: Base-Base interactions energy: -573.059 where: short stacking energy: -221.758 Base-Backbone interact. energy: 0.717 local terms energy: -211.042588 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -58.559 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -715.182213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.182213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.627993 (E_RNA) where: Base-Base interactions energy: -519.452 where: short stacking energy: -204.631 Base-Backbone interact. energy: -2.236 local terms energy: -195.939595 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -669.135224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.135224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.005235 (E_RNA) where: Base-Base interactions energy: -493.051 where: short stacking energy: -183.761 Base-Backbone interact. energy: 0.354 local terms energy: -181.308613 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -684.508139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.508139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.085397 (E_RNA) where: Base-Base interactions energy: -496.617 where: short stacking energy: -197.791 Base-Backbone interact. energy: -1.484 local terms energy: -188.984698 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -870.363203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.363203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.514281 (E_RNA) where: Base-Base interactions energy: -621.742 where: short stacking energy: -247.991 Base-Backbone interact. energy: -0.927 local terms energy: -247.844810 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -70.746 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -855.887910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.887910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.329975 (E_RNA) where: Base-Base interactions energy: -611.922 where: short stacking energy: -261.824 Base-Backbone interact. energy: -1.250 local terms energy: -243.157982 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -73.520 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -849.058156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.058156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.499885 (E_RNA) where: Base-Base interactions energy: -607.246 where: short stacking energy: -242.737 Base-Backbone interact. energy: 0.823 local terms energy: -243.076765 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -76.518 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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -818.420999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.420999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.737868 (E_RNA) where: Base-Base interactions energy: -594.440 where: short stacking energy: -237.583 Base-Backbone interact. energy: -0.346 local terms energy: -223.952365 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -66.049 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: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -798.603775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.603775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.166354 (E_RNA) where: Base-Base interactions energy: -565.028 where: short stacking energy: -237.182 Base-Backbone interact. energy: -1.513 local terms energy: -232.625712 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -75.366 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -768.208629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.208629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.841597 (E_RNA) where: Base-Base interactions energy: -565.249 where: short stacking energy: -218.322 Base-Backbone interact. energy: -0.443 local terms energy: -203.149509 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -64.462 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -758.604056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.604056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.255329 (E_RNA) where: Base-Base interactions energy: -545.224 where: short stacking energy: -209.529 Base-Backbone interact. energy: -1.386 local terms energy: -212.644916 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -54.071 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -749.006471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.006471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.399833 (E_RNA) where: Base-Base interactions energy: -541.639 where: short stacking energy: -210.808 Base-Backbone interact. energy: -0.568 local terms energy: -207.192708 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -699.801691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.801691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.979194 (E_RNA) where: Base-Base interactions energy: -502.968 where: short stacking energy: -202.362 Base-Backbone interact. energy: -1.126 local terms energy: -201.884590 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -58.306 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: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -661.527931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.527931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.342799 (E_RNA) where: Base-Base interactions energy: -474.665 where: short stacking energy: -183.743 Base-Backbone interact. energy: -0.277 local terms energy: -190.400799 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -875.896839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.896839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.056544 (E_RNA) where: Base-Base interactions energy: -636.039 where: short stacking energy: -265.903 Base-Backbone interact. energy: 1.325 local terms energy: -241.342253 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -67.397 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -851.250239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.250239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.507498 (E_RNA) where: Base-Base interactions energy: -606.780 where: short stacking energy: -252.913 Base-Backbone interact. energy: -0.301 local terms energy: -244.426431 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -73.415 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -821.816631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.816631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.321046 (E_RNA) where: Base-Base interactions energy: -599.942 where: short stacking energy: -251.371 Base-Backbone interact. energy: -0.959 local terms energy: -221.420168 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -65.826 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -838.319083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.319083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.601630 (E_RNA) where: Base-Base interactions energy: -605.914 where: short stacking energy: -254.777 Base-Backbone interact. energy: -0.894 local terms energy: -231.793657 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -806.251968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.251968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.507016 (E_RNA) where: Base-Base interactions energy: -578.969 where: short stacking energy: -234.924 Base-Backbone interact. energy: -0.144 local terms energy: -227.393437 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -63.851 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -790.424659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.424659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.092506 (E_RNA) where: Base-Base interactions energy: -572.483 where: short stacking energy: -231.850 Base-Backbone interact. energy: -0.596 local terms energy: -218.012952 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -60.173 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -745.417010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.417010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.332404 (E_RNA) where: Base-Base interactions energy: -525.650 where: short stacking energy: -209.127 Base-Backbone interact. energy: -1.870 local terms energy: -218.812685 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -62.473 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: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -761.894373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.894373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.499808 (E_RNA) where: Base-Base interactions energy: -557.347 where: short stacking energy: -213.235 Base-Backbone interact. energy: -1.295 local terms energy: -203.857072 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -68.159 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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -712.216440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.216440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.802984 (E_RNA) where: Base-Base interactions energy: -518.170 where: short stacking energy: -202.727 Base-Backbone interact. energy: -1.584 local terms energy: -193.049107 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -655.975525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.975525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.888449 (E_RNA) where: Base-Base interactions energy: -468.611 where: short stacking energy: -192.570 Base-Backbone interact. energy: -0.344 local terms energy: -192.932979 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -868.553355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.553355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.743296 (E_RNA) where: Base-Base interactions energy: -621.963 where: short stacking energy: -252.995 Base-Backbone interact. energy: -1.371 local terms energy: -245.409515 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -67.719 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -861.086630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.086630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.338260 (E_RNA) where: Base-Base interactions energy: -625.789 where: short stacking energy: -250.061 Base-Backbone interact. energy: -0.956 local terms energy: -234.593124 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -69.292 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -832.282152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.282152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.864676 (E_RNA) where: Base-Base interactions energy: -604.845 where: short stacking energy: -245.155 Base-Backbone interact. energy: -0.938 local terms energy: -227.080983 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -817.687877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.687877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.130519 (E_RNA) where: Base-Base interactions energy: -588.315 where: short stacking energy: -239.078 Base-Backbone interact. energy: -0.306 local terms energy: -229.509504 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -71.321 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: 42 Temperature: 1.100000 Total energy: -794.823279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.823279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.536427 (E_RNA) where: Base-Base interactions energy: -573.725 where: short stacking energy: -241.013 Base-Backbone interact. energy: -0.584 local terms energy: -221.227543 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -68.330 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: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -804.305603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.305603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.045110 (E_RNA) where: Base-Base interactions energy: -566.872 where: short stacking energy: -234.132 Base-Backbone interact. energy: 0.046 local terms energy: -238.218408 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -69.954 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -757.119939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.119939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.493152 (E_RNA) where: Base-Base interactions energy: -555.258 where: short stacking energy: -225.454 Base-Backbone interact. energy: -0.080 local terms energy: -202.154374 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -736.152407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.152407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.725760 (E_RNA) where: Base-Base interactions energy: -555.609 where: short stacking energy: -223.547 Base-Backbone interact. energy: -2.028 local terms energy: -179.088749 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -59.120 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -741.124169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.124169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.071652 (E_RNA) where: Base-Base interactions energy: -554.875 where: short stacking energy: -219.566 Base-Backbone interact. energy: -0.187 local terms energy: -187.009628 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -59.126 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -639.508968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.508968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.897117 (E_RNA) where: Base-Base interactions energy: -459.446 where: short stacking energy: -190.250 Base-Backbone interact. energy: -0.249 local terms energy: -185.202788 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 5.388 (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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -878.978460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.978460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.197898 (E_RNA) where: Base-Base interactions energy: -637.564 where: short stacking energy: -259.514 Base-Backbone interact. energy: 0.181 local terms energy: -241.815228 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -73.511 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -849.759611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.759611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.190884 (E_RNA) where: Base-Base interactions energy: -621.005 where: short stacking energy: -257.064 Base-Backbone interact. energy: -0.924 local terms energy: -228.261636 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -69.889 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -844.524914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.524914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.847797 (E_RNA) where: Base-Base interactions energy: -604.363 where: short stacking energy: -250.561 Base-Backbone interact. energy: -1.567 local terms energy: -238.918000 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -70.880 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -798.756959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.756959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.043041 (E_RNA) where: Base-Base interactions energy: -598.212 where: short stacking energy: -241.208 Base-Backbone interact. energy: -0.164 local terms energy: -200.666407 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -796.735790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.735790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.146648 (E_RNA) where: Base-Base interactions energy: -574.332 where: short stacking energy: -235.393 Base-Backbone interact. energy: -0.677 local terms energy: -222.137246 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -67.006 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -799.774984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.774984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.055704 (E_RNA) where: Base-Base interactions energy: -571.169 where: short stacking energy: -230.912 Base-Backbone interact. energy: 0.185 local terms energy: -229.071748 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -66.064 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -768.788661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.788661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.334807 (E_RNA) where: Base-Base interactions energy: -561.358 where: short stacking energy: -219.466 Base-Backbone interact. energy: 1.295 local terms energy: -209.272168 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -768.945163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.945163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.301560 (E_RNA) where: Base-Base interactions energy: -545.009 where: short stacking energy: -216.771 Base-Backbone interact. energy: -0.358 local terms energy: -223.934467 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -725.906932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.906932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.899773 (E_RNA) where: Base-Base interactions energy: -526.979 where: short stacking energy: -202.910 Base-Backbone interact. energy: -2.377 local terms energy: -197.544091 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -55.428 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: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -645.736998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.736998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.658200 (E_RNA) where: Base-Base interactions energy: -476.416 where: short stacking energy: -178.961 Base-Backbone interact. energy: -1.112 local terms energy: -171.130088 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -891.336671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.336671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.673443 (E_RNA) where: Base-Base interactions energy: -647.922 where: short stacking energy: -259.704 Base-Backbone interact. energy: -0.447 local terms energy: -243.304633 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -70.503 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: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -852.268402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.268402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.703568 (E_RNA) where: Base-Base interactions energy: -609.827 where: short stacking energy: -253.924 Base-Backbone interact. energy: -2.429 local terms energy: -240.447931 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -73.824 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -838.517533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.517533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.302053 (E_RNA) where: Base-Base interactions energy: -598.843 where: short stacking energy: -250.742 Base-Backbone interact. energy: -2.557 local terms energy: -237.901902 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -67.876 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -807.930789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.930789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.312491 (E_RNA) where: Base-Base interactions energy: -572.988 where: short stacking energy: -231.264 Base-Backbone interact. energy: -1.391 local terms energy: -233.934008 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -59.970 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: 44 Temperature: 1.100000 Total energy: -809.782411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.782411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.393712 (E_RNA) where: Base-Base interactions energy: -577.256 where: short stacking energy: -230.632 Base-Backbone interact. energy: -1.415 local terms energy: -231.722822 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -64.572 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -799.783898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.783898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.602651 (E_RNA) where: Base-Base interactions energy: -584.398 where: short stacking energy: -232.242 Base-Backbone interact. energy: -0.976 local terms energy: -215.229253 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -68.988 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -785.203198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.203198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.781141 (E_RNA) where: Base-Base interactions energy: -561.390 where: short stacking energy: -225.527 Base-Backbone interact. energy: -2.026 local terms energy: -222.364800 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -63.346 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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -758.802900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.802900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.439585 (E_RNA) where: Base-Base interactions energy: -555.240 where: short stacking energy: -227.700 Base-Backbone interact. energy: -0.259 local terms energy: -203.939897 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -62.711 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: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -736.902674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.902674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.861582 (E_RNA) where: Base-Base interactions energy: -536.557 where: short stacking energy: -214.302 Base-Backbone interact. energy: -0.958 local terms energy: -203.346713 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -63.551 Dist. restrs. and SS energy: 3.959 (S_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: 44 Temperature: 1.350000 Total energy: -655.057691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.057691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.487875 (E_RNA) where: Base-Base interactions energy: -474.827 where: short stacking energy: -182.170 Base-Backbone interact. energy: -0.500 local terms energy: -182.160264 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -888.314256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.314256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.582112 (E_RNA) where: Base-Base interactions energy: -634.407 where: short stacking energy: -259.340 Base-Backbone interact. energy: -1.513 local terms energy: -252.661838 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -72.821 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -849.856819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.856819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.094856 (E_RNA) where: Base-Base interactions energy: -596.164 where: short stacking energy: -239.422 Base-Backbone interact. energy: -0.514 local terms energy: -253.416409 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -70.109 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -835.132213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.132213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.509128 (E_RNA) where: Base-Base interactions energy: -602.305 where: short stacking energy: -239.890 Base-Backbone interact. energy: -0.335 local terms energy: -232.868807 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -66.417 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -817.403003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.403003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.145462 (E_RNA) where: Base-Base interactions energy: -591.761 where: short stacking energy: -243.638 Base-Backbone interact. energy: -0.550 local terms energy: -225.834711 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -66.495 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: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -818.900261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.900261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.474768 (E_RNA) where: Base-Base interactions energy: -601.758 where: short stacking energy: -244.317 Base-Backbone interact. energy: -0.262 local terms energy: -217.454567 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -65.871 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: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -788.287698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.287698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.044650 (E_RNA) where: Base-Base interactions energy: -558.561 where: short stacking energy: -223.289 Base-Backbone interact. energy: -1.355 local terms energy: -229.129077 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -62.289 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -781.234566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.234566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.028928 (E_RNA) where: Base-Base interactions energy: -575.118 where: short stacking energy: -232.072 Base-Backbone interact. energy: -0.526 local terms energy: -206.384612 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -64.701 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -758.865759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.865759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.834017 (E_RNA) where: Base-Base interactions energy: -555.322 where: short stacking energy: -211.697 Base-Backbone interact. energy: -0.668 local terms energy: -203.843513 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -68.431 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: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -729.066747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.066747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.428922 (E_RNA) where: Base-Base interactions energy: -529.852 where: short stacking energy: -208.676 Base-Backbone interact. energy: -0.432 local terms energy: -200.144848 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -63.072 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: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -666.639161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.639161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.513856 (E_RNA) where: Base-Base interactions energy: -477.523 where: short stacking energy: -184.796 Base-Backbone interact. energy: 1.320 local terms energy: -195.310550 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -863.765623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.765623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.162955 (E_RNA) where: Base-Base interactions energy: -616.530 where: short stacking energy: -253.024 Base-Backbone interact. energy: -1.143 local terms energy: -246.490716 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -75.251 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -855.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.927449 (E_RNA) where: Base-Base interactions energy: -618.610 where: short stacking energy: -248.028 Base-Backbone interact. energy: -0.745 local terms energy: -236.572557 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -71.621 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: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -832.937444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.937444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.404281 (E_RNA) where: Base-Base interactions energy: -597.098 where: short stacking energy: -251.450 Base-Backbone interact. energy: -0.992 local terms energy: -235.313442 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -75.006 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -825.030329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.030329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.553864 (E_RNA) where: Base-Base interactions energy: -603.659 where: short stacking energy: -238.792 Base-Backbone interact. energy: -1.458 local terms energy: -220.436272 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -70.103 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: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -828.320041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.320041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.579302 (E_RNA) where: Base-Base interactions energy: -586.548 where: short stacking energy: -233.259 Base-Backbone interact. energy: -0.372 local terms energy: -241.659585 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -65.338 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: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -786.182648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.182648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.910232 (E_RNA) where: Base-Base interactions energy: -576.467 where: short stacking energy: -225.847 Base-Backbone interact. energy: -0.986 local terms energy: -209.457856 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -68.876 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -792.526754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.526754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.986044 (E_RNA) where: Base-Base interactions energy: -561.439 where: short stacking energy: -235.471 Base-Backbone interact. energy: -0.360 local terms energy: -231.187132 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -67.465 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -735.304149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.304149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.773418 (E_RNA) where: Base-Base interactions energy: -543.097 where: short stacking energy: -213.112 Base-Backbone interact. energy: -0.584 local terms energy: -192.091916 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -59.178 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: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -725.573139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.573139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.684921 (E_RNA) where: Base-Base interactions energy: -518.428 where: short stacking energy: -213.239 Base-Backbone interact. energy: -2.616 local terms energy: -205.640715 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -62.343 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: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -682.831768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.831768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.719819 (E_RNA) where: Base-Base interactions energy: -500.719 where: short stacking energy: -188.351 Base-Backbone interact. energy: -0.778 local terms energy: -184.222503 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -868.069618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.069618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.539795 (E_RNA) where: Base-Base interactions energy: -639.689 where: short stacking energy: -257.582 Base-Backbone interact. energy: 0.390 local terms energy: -229.241482 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -70.598 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: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -861.703852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.703852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.004968 (E_RNA) where: Base-Base interactions energy: -619.639 where: short stacking energy: -255.227 Base-Backbone interact. energy: -0.264 local terms energy: -242.101888 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -842.292894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.292894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.386351 (E_RNA) where: Base-Base interactions energy: -599.593 where: short stacking energy: -236.598 Base-Backbone interact. energy: -0.549 local terms energy: -242.243983 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -72.299 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -814.192172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.192172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.590449 (E_RNA) where: Base-Base interactions energy: -583.185 where: short stacking energy: -237.133 Base-Backbone interact. energy: -0.384 local terms energy: -231.021321 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -68.648 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -808.285124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.285124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.718029 (E_RNA) where: Base-Base interactions energy: -590.871 where: short stacking energy: -238.087 Base-Backbone interact. energy: -0.516 local terms energy: -217.330483 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -65.674 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -779.769182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.769182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.634975 (E_RNA) where: Base-Base interactions energy: -567.369 where: short stacking energy: -232.923 Base-Backbone interact. energy: 1.869 local terms energy: -215.134566 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -777.710658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.710658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.544907 (E_RNA) where: Base-Base interactions energy: -554.636 where: short stacking energy: -221.699 Base-Backbone interact. energy: -2.124 local terms energy: -221.784624 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -58.556 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: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -758.713768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.713768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.113080 (E_RNA) where: Base-Base interactions energy: -547.930 where: short stacking energy: -221.790 Base-Backbone interact. energy: -0.477 local terms energy: -210.706172 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -66.562 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: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -737.314682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.314682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.599363 (E_RNA) where: Base-Base interactions energy: -521.731 where: short stacking energy: -210.970 Base-Backbone interact. energy: -0.718 local terms energy: -216.150637 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -66.887 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: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -666.454170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.454170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.120692 (E_RNA) where: Base-Base interactions energy: -499.774 where: short stacking energy: -187.196 Base-Backbone interact. energy: -2.737 local terms energy: -168.609812 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -876.484222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.484222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.640784 (E_RNA) where: Base-Base interactions energy: -625.977 where: short stacking energy: -263.179 Base-Backbone interact. energy: -1.350 local terms energy: -249.314408 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -73.220 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -850.744714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.744714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.142948 (E_RNA) where: Base-Base interactions energy: -601.660 where: short stacking energy: -254.297 Base-Backbone interact. energy: -1.092 local terms energy: -248.390842 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -74.604 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -824.670414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.670414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.150646 (E_RNA) where: Base-Base interactions energy: -594.915 where: short stacking energy: -241.070 Base-Backbone interact. energy: -0.627 local terms energy: -229.608540 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -66.140 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: 48 Temperature: 1.050000 Total energy: -827.349046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.349046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.865821 (E_RNA) where: Base-Base interactions energy: -603.159 where: short stacking energy: -255.906 Base-Backbone interact. energy: 0.385 local terms energy: -225.092090 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -65.442 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -809.948359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.948359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.846566 (E_RNA) where: Base-Base interactions energy: -583.678 where: short stacking energy: -233.450 Base-Backbone interact. energy: -0.108 local terms energy: -227.060472 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -68.481 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: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -771.745171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.745171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.598608 (E_RNA) where: Base-Base interactions energy: -555.676 where: short stacking energy: -225.969 Base-Backbone interact. energy: -0.664 local terms energy: -216.258052 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -60.217 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: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -778.427301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.427301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.192527 (E_RNA) where: Base-Base interactions energy: -560.364 where: short stacking energy: -223.320 Base-Backbone interact. energy: -0.670 local terms energy: -218.158009 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -770.987314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.987314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.697333 (E_RNA) where: Base-Base interactions energy: -549.700 where: short stacking energy: -209.972 Base-Backbone interact. energy: -0.584 local terms energy: -221.413431 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -60.878 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -744.772374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.772374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.897243 (E_RNA) where: Base-Base interactions energy: -539.331 where: short stacking energy: -217.004 Base-Backbone interact. energy: -0.913 local terms energy: -205.653235 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -62.501 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -656.942475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.942475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.662267 (E_RNA) where: Base-Base interactions energy: -498.867 where: short stacking energy: -192.988 Base-Backbone interact. energy: 0.036 local terms energy: -161.832012 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 3.720 (S_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: 49 Temperature: 0.900000 Total energy: -860.097871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.097871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.475090 (E_RNA) where: Base-Base interactions energy: -618.380 where: short stacking energy: -233.886 Base-Backbone interact. energy: -0.051 local terms energy: -242.044320 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -67.213 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: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -855.951749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.951749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.265048 (E_RNA) where: Base-Base interactions energy: -606.464 where: short stacking energy: -255.480 Base-Backbone interact. energy: 0.174 local terms energy: -249.974920 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -73.883 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -837.745922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.745922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.017111 (E_RNA) where: Base-Base interactions energy: -603.145 where: short stacking energy: -252.453 Base-Backbone interact. energy: -2.492 local terms energy: -232.380287 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -74.986 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -803.026346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.026346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.436775 (E_RNA) where: Base-Base interactions energy: -589.039 where: short stacking energy: -228.568 Base-Backbone interact. energy: -1.508 local terms energy: -212.889390 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -59.696 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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -813.119901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.119901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.179091 (E_RNA) where: Base-Base interactions energy: -594.656 where: short stacking energy: -250.139 Base-Backbone interact. energy: -0.277 local terms energy: -219.245875 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -70.231 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: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -789.378532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.378532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.125149 (E_RNA) where: Base-Base interactions energy: -566.857 where: short stacking energy: -232.106 Base-Backbone interact. energy: -1.520 local terms energy: -221.748149 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -66.281 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: 49 Temperature: 1.200000 Total energy: -768.107060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.107060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.999442 (E_RNA) where: Base-Base interactions energy: -562.456 where: short stacking energy: -219.425 Base-Backbone interact. energy: -1.090 local terms energy: -205.453970 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -65.173 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -755.670724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.670724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.036568 (E_RNA) where: Base-Base interactions energy: -556.684 where: short stacking energy: -221.430 Base-Backbone interact. energy: 2.613 local terms energy: -201.966321 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -63.743 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: 49 Temperature: 1.300000 Total energy: -735.810281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.810281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.225436 (E_RNA) where: Base-Base interactions energy: -526.186 where: short stacking energy: -201.661 Base-Backbone interact. energy: -0.343 local terms energy: -209.696557 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -64.147 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: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -657.247562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.247562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.552826 (E_RNA) where: Base-Base interactions energy: -471.468 where: short stacking energy: -171.869 Base-Backbone interact. energy: -1.648 local terms energy: -188.437109 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -871.826465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.826465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.269433 (E_RNA) where: Base-Base interactions energy: -615.321 where: short stacking energy: -254.956 Base-Backbone interact. energy: -1.314 local terms energy: -255.634657 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -72.600 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -864.778708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.778708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.221664 (E_RNA) where: Base-Base interactions energy: -629.008 where: short stacking energy: -249.708 Base-Backbone interact. energy: -0.164 local terms energy: -236.048984 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -67.163 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -839.054062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.054062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.372428 (E_RNA) where: Base-Base interactions energy: -601.391 where: short stacking energy: -245.927 Base-Backbone interact. energy: -0.206 local terms energy: -237.775341 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -67.458 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -820.647324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.647324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.390522 (E_RNA) where: Base-Base interactions energy: -597.922 where: short stacking energy: -244.598 Base-Backbone interact. energy: -0.278 local terms energy: -223.190197 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -63.283 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: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -810.675004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.675004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.118964 (E_RNA) where: Base-Base interactions energy: -584.145 where: short stacking energy: -233.585 Base-Backbone interact. energy: -0.477 local terms energy: -226.496574 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -66.564 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -776.684026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.684026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.670506 (E_RNA) where: Base-Base interactions energy: -566.547 where: short stacking energy: -230.940 Base-Backbone interact. energy: 0.914 local terms energy: -212.037379 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -64.618 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -771.346705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.346705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.610454 (E_RNA) where: Base-Base interactions energy: -566.914 where: short stacking energy: -240.198 Base-Backbone interact. energy: -0.424 local terms energy: -204.272189 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -756.526572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.526572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.829596 (E_RNA) where: Base-Base interactions energy: -551.842 where: short stacking energy: -228.885 Base-Backbone interact. energy: -0.203 local terms energy: -204.785130 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -753.320880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.320880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.360325 (E_RNA) where: Base-Base interactions energy: -547.995 where: short stacking energy: -221.938 Base-Backbone interact. energy: -0.051 local terms energy: -206.314539 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -64.778 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: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -661.907484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.907484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.268095 (E_RNA) where: Base-Base interactions energy: -482.800 where: short stacking energy: -182.243 Base-Backbone interact. energy: -0.755 local terms energy: -179.712584 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -47.361 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: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -868.474588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.474588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.750993 (E_RNA) where: Base-Base interactions energy: -619.806 where: short stacking energy: -264.359 Base-Backbone interact. energy: -0.949 local terms energy: -247.996222 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -72.278 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -860.589939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.589939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.800267 (E_RNA) where: Base-Base interactions energy: -617.868 where: short stacking energy: -243.837 Base-Backbone interact. energy: -0.406 local terms energy: -242.525849 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -66.708 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -844.430786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.430786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.043558 (E_RNA) where: Base-Base interactions energy: -606.708 where: short stacking energy: -248.664 Base-Backbone interact. energy: 0.486 local terms energy: -238.821496 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -67.114 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -817.300219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.300219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.431314 (E_RNA) where: Base-Base interactions energy: -580.107 where: short stacking energy: -241.795 Base-Backbone interact. energy: -0.951 local terms energy: -237.373078 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -68.506 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: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -787.023421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.023421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.706171 (E_RNA) where: Base-Base interactions energy: -569.359 where: short stacking energy: -226.126 Base-Backbone interact. energy: -1.163 local terms energy: -217.184752 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -779.032976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.032976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.631296 (E_RNA) where: Base-Base interactions energy: -573.029 where: short stacking energy: -235.531 Base-Backbone interact. energy: 1.689 local terms energy: -209.291283 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -62.833 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: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -787.204390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.204390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.542788 (E_RNA) where: Base-Base interactions energy: -559.659 where: short stacking energy: -242.866 Base-Backbone interact. energy: -1.304 local terms energy: -227.579343 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -69.801 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -771.522550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.522550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.539936 (E_RNA) where: Base-Base interactions energy: -560.087 where: short stacking energy: -220.786 Base-Backbone interact. energy: -0.351 local terms energy: -212.101915 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -61.770 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -752.452110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.452110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.849438 (E_RNA) where: Base-Base interactions energy: -541.167 where: short stacking energy: -216.325 Base-Backbone interact. energy: -0.929 local terms energy: -210.753904 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -59.222 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -690.356564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.356564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.669435 (E_RNA) where: Base-Base interactions energy: -502.878 where: short stacking energy: -187.610 Base-Backbone interact. energy: 3.030 local terms energy: -193.820906 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -855.279109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.279109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.680758 (E_RNA) where: Base-Base interactions energy: -613.037 where: short stacking energy: -263.966 Base-Backbone interact. energy: -2.494 local terms energy: -240.149572 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -74.797 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: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -851.481815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.481815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.925965 (E_RNA) where: Base-Base interactions energy: -610.942 where: short stacking energy: -255.348 Base-Backbone interact. energy: -0.218 local terms energy: -240.766206 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -70.649 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -839.416102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.416102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.742966 (E_RNA) where: Base-Base interactions energy: -599.128 where: short stacking energy: -236.683 Base-Backbone interact. energy: -0.630 local terms energy: -239.985447 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -807.507903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.507903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.704288 (E_RNA) where: Base-Base interactions energy: -574.217 where: short stacking energy: -231.068 Base-Backbone interact. energy: -0.787 local terms energy: -233.700907 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -64.939 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: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -799.983593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.983593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.379681 (E_RNA) where: Base-Base interactions energy: -572.046 where: short stacking energy: -214.445 Base-Backbone interact. energy: -1.134 local terms energy: -227.198940 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -61.718 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: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -790.237292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.237292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.941470 (E_RNA) where: Base-Base interactions energy: -564.293 where: short stacking energy: -223.462 Base-Backbone interact. energy: -1.215 local terms energy: -225.434126 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -63.374 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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -771.756999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.756999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.728829 (E_RNA) where: Base-Base interactions energy: -561.726 where: short stacking energy: -224.116 Base-Backbone interact. energy: 1.180 local terms energy: -212.182934 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -767.974784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.974784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.225394 (E_RNA) where: Base-Base interactions energy: -551.908 where: short stacking energy: -220.278 Base-Backbone interact. energy: 0.263 local terms energy: -216.579779 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -65.060 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -699.807724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.807724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.546033 (E_RNA) where: Base-Base interactions energy: -525.918 where: short stacking energy: -204.921 Base-Backbone interact. energy: 2.569 local terms energy: -178.197296 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -55.754 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -725.853560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.853560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.795515 (E_RNA) where: Base-Base interactions energy: -525.417 where: short stacking energy: -209.558 Base-Backbone interact. energy: -0.299 local terms energy: -201.080084 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -57.028 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -864.476675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.476675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.915764 (E_RNA) where: Base-Base interactions energy: -597.297 where: short stacking energy: -253.575 Base-Backbone interact. energy: -0.610 local terms energy: -267.008691 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -74.110 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -860.647424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.647424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.829935 (E_RNA) where: Base-Base interactions energy: -608.519 where: short stacking energy: -251.782 Base-Backbone interact. energy: -0.151 local terms energy: -252.160096 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -75.077 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -836.050673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.050673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.418961 (E_RNA) where: Base-Base interactions energy: -611.243 where: short stacking energy: -248.406 Base-Backbone interact. energy: -0.712 local terms energy: -224.464125 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -70.007 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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -821.755580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.755580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.192802 (E_RNA) where: Base-Base interactions energy: -589.827 where: short stacking energy: -229.501 Base-Backbone interact. energy: 0.416 local terms energy: -232.781020 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -64.375 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -805.214386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.214386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.902512 (E_RNA) where: Base-Base interactions energy: -579.392 where: short stacking energy: -235.669 Base-Backbone interact. energy: -1.821 local terms energy: -224.690179 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -70.080 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: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -782.077941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.077941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.776022 (E_RNA) where: Base-Base interactions energy: -574.952 where: short stacking energy: -245.522 Base-Backbone interact. energy: -0.634 local terms energy: -207.189908 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -761.709749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.709749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.207661 (E_RNA) where: Base-Base interactions energy: -535.427 where: short stacking energy: -233.496 Base-Backbone interact. energy: -1.945 local terms energy: -226.835368 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -68.675 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -698.344715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.344715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.404676 (E_RNA) where: Base-Base interactions energy: -522.861 where: short stacking energy: -218.856 Base-Backbone interact. energy: 1.370 local terms energy: -179.913301 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -53.653 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -734.078320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.078320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.436630 (E_RNA) where: Base-Base interactions energy: -538.322 where: short stacking energy: -218.850 Base-Backbone interact. energy: -0.545 local terms energy: -196.569634 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -54.856 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -720.876229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.876229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.059689 (E_RNA) where: Base-Base interactions energy: -533.779 where: short stacking energy: -205.334 Base-Backbone interact. energy: 0.172 local terms energy: -187.452713 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -61.363 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -856.853074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.853074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.288515 (E_RNA) where: Base-Base interactions energy: -604.316 where: short stacking energy: -259.697 Base-Backbone interact. energy: -1.896 local terms energy: -251.075913 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -71.929 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -832.886184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.886184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.368518 (E_RNA) where: Base-Base interactions energy: -597.534 where: short stacking energy: -250.571 Base-Backbone interact. energy: -0.378 local terms energy: -235.456362 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -70.496 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -831.407564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.407564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.558792 (E_RNA) where: Base-Base interactions energy: -598.652 where: short stacking energy: -242.909 Base-Backbone interact. energy: -0.403 local terms energy: -232.503613 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -71.659 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -821.426004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.426004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.014000 (E_RNA) where: Base-Base interactions energy: -576.913 where: short stacking energy: -226.483 Base-Backbone interact. energy: -0.729 local terms energy: -244.372679 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -65.943 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: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -806.421278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.421278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.823935 (E_RNA) where: Base-Base interactions energy: -582.775 where: short stacking energy: -231.054 Base-Backbone interact. energy: -0.378 local terms energy: -223.671149 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -782.440642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.440642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.326284 (E_RNA) where: Base-Base interactions energy: -576.327 where: short stacking energy: -243.058 Base-Backbone interact. energy: -0.833 local terms energy: -206.166021 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -70.852 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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -727.353715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.353715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.721902 (E_RNA) where: Base-Base interactions energy: -516.967 where: short stacking energy: -200.240 Base-Backbone interact. energy: -1.410 local terms energy: -210.344621 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -52.948 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: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -735.234893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.234893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.563059 (E_RNA) where: Base-Base interactions energy: -536.843 where: short stacking energy: -203.733 Base-Backbone interact. energy: 3.602 local terms energy: -202.321490 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -741.338119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.338119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.153177 (E_RNA) where: Base-Base interactions energy: -537.738 where: short stacking energy: -211.932 Base-Backbone interact. energy: -0.372 local terms energy: -204.042868 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -58.325 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -727.225189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.225189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.495711 (E_RNA) where: Base-Base interactions energy: -520.403 where: short stacking energy: -207.949 Base-Backbone interact. energy: -0.504 local terms energy: -207.588624 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -60.281 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: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -873.918601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.918601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.539077 (E_RNA) where: Base-Base interactions energy: -634.349 where: short stacking energy: -247.268 Base-Backbone interact. energy: -1.812 local terms energy: -238.377593 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -71.148 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -836.818996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.818996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.177254 (E_RNA) where: Base-Base interactions energy: -598.652 where: short stacking energy: -241.947 Base-Backbone interact. energy: -0.203 local terms energy: -238.322183 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -817.603541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.603541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.903941 (E_RNA) where: Base-Base interactions energy: -586.197 where: short stacking energy: -242.924 Base-Backbone interact. energy: -1.739 local terms energy: -229.967877 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -72.320 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: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -815.028963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.028963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.635013 (E_RNA) where: Base-Base interactions energy: -596.817 where: short stacking energy: -235.751 Base-Backbone interact. energy: -3.015 local terms energy: -215.803253 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -65.720 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: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -823.271779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.271779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.448183 (E_RNA) where: Base-Base interactions energy: -597.080 where: short stacking energy: -238.506 Base-Backbone interact. energy: 0.428 local terms energy: -226.796295 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -64.376 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -790.466771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.466771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.147072 (E_RNA) where: Base-Base interactions energy: -570.430 where: short stacking energy: -231.383 Base-Backbone interact. energy: -1.412 local terms energy: -219.305428 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -65.944 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -704.055213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.055213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.874003 (E_RNA) where: Base-Base interactions energy: -515.231 where: short stacking energy: -205.539 Base-Backbone interact. energy: -0.302 local terms energy: -190.341087 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -771.429882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.429882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.691350 (E_RNA) where: Base-Base interactions energy: -553.901 where: short stacking energy: -218.815 Base-Backbone interact. energy: -0.574 local terms energy: -217.215959 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -60.990 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: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -758.623894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.623894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.094585 (E_RNA) where: Base-Base interactions energy: -553.139 where: short stacking energy: -220.626 Base-Backbone interact. energy: 0.805 local terms energy: -206.760473 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -67.819 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -735.536741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.536741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.186525 (E_RNA) where: Base-Base interactions energy: -535.047 where: short stacking energy: -215.333 Base-Backbone interact. energy: 0.007 local terms energy: -202.146535 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -63.970 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: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -878.222575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.222575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.254108 (E_RNA) where: Base-Base interactions energy: -627.194 where: short stacking energy: -248.283 Base-Backbone interact. energy: -0.977 local terms energy: -250.083222 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -69.206 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -859.615410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.615410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.906166 (E_RNA) where: Base-Base interactions energy: -616.073 where: short stacking energy: -249.215 Base-Backbone interact. energy: -0.580 local terms energy: -243.253031 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -67.890 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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -823.238412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.238412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.843300 (E_RNA) where: Base-Base interactions energy: -587.808 where: short stacking energy: -240.539 Base-Backbone interact. energy: -2.332 local terms energy: -233.703485 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -64.319 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -816.680053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.680053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.171988 (E_RNA) where: Base-Base interactions energy: -590.123 where: short stacking energy: -246.042 Base-Backbone interact. energy: 0.082 local terms energy: -227.130330 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -68.485 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -811.281574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.281574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.762972 (E_RNA) where: Base-Base interactions energy: -582.295 where: short stacking energy: -234.669 Base-Backbone interact. energy: -0.806 local terms energy: -228.662410 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -68.236 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -773.023779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.023779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.536190 (E_RNA) where: Base-Base interactions energy: -577.756 where: short stacking energy: -230.838 Base-Backbone interact. energy: 4.449 local terms energy: -200.229590 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -62.307 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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -767.548595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.548595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.465427 (E_RNA) where: Base-Base interactions energy: -550.457 where: short stacking energy: -222.208 Base-Backbone interact. energy: -0.868 local terms energy: -217.140906 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -63.927 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -687.222881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.222881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.673542 (E_RNA) where: Base-Base interactions energy: -497.110 where: short stacking energy: -189.088 Base-Backbone interact. energy: 0.709 local terms energy: -192.273107 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -48.448 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: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -745.708334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.708334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.405624 (E_RNA) where: Base-Base interactions energy: -532.261 where: short stacking energy: -217.409 Base-Backbone interact. energy: 1.940 local terms energy: -216.085029 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -708.277910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.277910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.961762 (E_RNA) where: Base-Base interactions energy: -520.997 where: short stacking energy: -218.628 Base-Backbone interact. energy: -0.284 local terms energy: -191.680613 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -877.214675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.214675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.566599 (E_RNA) where: Base-Base interactions energy: -630.895 where: short stacking energy: -257.842 Base-Backbone interact. energy: -1.982 local terms energy: -244.690122 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -71.705 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -851.951838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.951838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.577725 (E_RNA) where: Base-Base interactions energy: -615.151 where: short stacking energy: -250.770 Base-Backbone interact. energy: -0.325 local terms energy: -237.101589 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -65.801 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -834.568297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.568297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.998951 (E_RNA) where: Base-Base interactions energy: -600.658 where: short stacking energy: -245.146 Base-Backbone interact. energy: -1.555 local terms energy: -232.785615 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -68.761 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: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -822.823535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.823535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.973544 (E_RNA) where: Base-Base interactions energy: -592.077 where: short stacking energy: -237.626 Base-Backbone interact. energy: -0.421 local terms energy: -230.476121 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -65.623 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -808.464321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.464321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.873203 (E_RNA) where: Base-Base interactions energy: -576.384 where: short stacking energy: -234.698 Base-Backbone interact. energy: -0.509 local terms energy: -231.980505 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -68.871 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: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -785.969486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.969486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.768826 (E_RNA) where: Base-Base interactions energy: -577.438 where: short stacking energy: -228.197 Base-Backbone interact. energy: 1.329 local terms energy: -210.660292 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -65.913 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -796.359316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.359316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.873031 (E_RNA) where: Base-Base interactions energy: -568.495 where: short stacking energy: -226.273 Base-Backbone interact. energy: -1.464 local terms energy: -226.913771 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -65.678 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -763.215193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.215193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.783944 (E_RNA) where: Base-Base interactions energy: -569.524 where: short stacking energy: -240.197 Base-Backbone interact. energy: -1.013 local terms energy: -193.246515 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -66.170 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -677.655772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.655772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.285817 (E_RNA) where: Base-Base interactions energy: -511.662 where: short stacking energy: -193.083 Base-Backbone interact. energy: 0.198 local terms energy: -168.821724 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -53.550 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: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -717.053296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.053296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.878782 (E_RNA) where: Base-Base interactions energy: -527.016 where: short stacking energy: -204.870 Base-Backbone interact. energy: 1.655 local terms energy: -192.518245 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -58.949 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: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -877.013829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.013829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.451836 (E_RNA) where: Base-Base interactions energy: -630.298 where: short stacking energy: -250.134 Base-Backbone interact. energy: -0.594 local terms energy: -246.560539 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -68.036 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: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -844.541649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.541649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.761163 (E_RNA) where: Base-Base interactions energy: -600.237 where: short stacking energy: -251.647 Base-Backbone interact. energy: -0.008 local terms energy: -244.515455 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -71.990 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: 58 Temperature: 1.000000 Total energy: -837.391235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.391235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.537543 (E_RNA) where: Base-Base interactions energy: -597.139 where: short stacking energy: -246.362 Base-Backbone interact. energy: -0.858 local terms energy: -239.540391 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -68.049 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -819.818544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.818544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.135497 (E_RNA) where: Base-Base interactions energy: -596.841 where: short stacking energy: -245.536 Base-Backbone interact. energy: -0.931 local terms energy: -222.363533 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -65.921 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -816.635050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.635050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.313995 (E_RNA) where: Base-Base interactions energy: -597.762 where: short stacking energy: -246.286 Base-Backbone interact. energy: -1.258 local terms energy: -218.294488 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -68.717 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: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -778.592098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.592098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.752779 (E_RNA) where: Base-Base interactions energy: -561.953 where: short stacking energy: -221.174 Base-Backbone interact. energy: -0.041 local terms energy: -216.759257 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -61.381 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -767.714712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.714712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.307533 (E_RNA) where: Base-Base interactions energy: -559.666 where: short stacking energy: -228.316 Base-Backbone interact. energy: -0.820 local terms energy: -207.821323 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -62.533 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -788.084980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.084980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.230455 (E_RNA) where: Base-Base interactions energy: -573.515 where: short stacking energy: -228.887 Base-Backbone interact. energy: -2.621 local terms energy: -212.095276 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -749.139930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.139930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.732287 (E_RNA) where: Base-Base interactions energy: -549.451 where: short stacking energy: -220.832 Base-Backbone interact. energy: -0.507 local terms energy: -199.774853 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -57.800 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -656.833068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.833068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.622461 (E_RNA) where: Base-Base interactions energy: -481.360 where: short stacking energy: -178.009 Base-Backbone interact. energy: 1.565 local terms energy: -183.827966 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 6.789 (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: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -878.501191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.501191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.836838 (E_RNA) where: Base-Base interactions energy: -630.007 where: short stacking energy: -249.238 Base-Backbone interact. energy: -0.529 local terms energy: -248.300915 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -73.952 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -853.578311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.578311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.932051 (E_RNA) where: Base-Base interactions energy: -617.773 where: short stacking energy: -253.487 Base-Backbone interact. energy: -0.563 local terms energy: -235.596837 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -71.445 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: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -836.505392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.505392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.975162 (E_RNA) where: Base-Base interactions energy: -592.259 where: short stacking energy: -249.706 Base-Backbone interact. energy: -0.644 local terms energy: -244.071803 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -71.976 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: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -811.257437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.257437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.124465 (E_RNA) where: Base-Base interactions energy: -581.841 where: short stacking energy: -239.246 Base-Backbone interact. energy: -0.425 local terms energy: -229.858183 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -68.247 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -806.884838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.884838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.209377 (E_RNA) where: Base-Base interactions energy: -580.400 where: short stacking energy: -245.369 Base-Backbone interact. energy: -1.778 local terms energy: -225.031737 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -69.669 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -797.472384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.472384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.895990 (E_RNA) where: Base-Base interactions energy: -574.516 where: short stacking energy: -232.517 Base-Backbone interact. energy: 0.165 local terms energy: -223.544959 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -70.326 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -789.345900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.345900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.814771 (E_RNA) where: Base-Base interactions energy: -567.977 where: short stacking energy: -232.733 Base-Backbone interact. energy: -0.560 local terms energy: -221.276994 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -70.168 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -780.953051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.953051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.579491 (E_RNA) where: Base-Base interactions energy: -563.353 where: short stacking energy: -240.318 Base-Backbone interact. energy: 0.419 local terms energy: -218.645037 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -69.499 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -753.349180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.349180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.608298 (E_RNA) where: Base-Base interactions energy: -547.308 where: short stacking energy: -216.658 Base-Backbone interact. energy: -0.443 local terms energy: -205.857244 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -659.278328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.278328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.718936 (E_RNA) where: Base-Base interactions energy: -484.666 where: short stacking energy: -189.550 Base-Backbone interact. energy: 0.794 local terms energy: -177.847608 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -889.508076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.508076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.851963 (E_RNA) where: Base-Base interactions energy: -636.034 where: short stacking energy: -253.099 Base-Backbone interact. energy: -0.879 local terms energy: -252.939575 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -74.860 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -844.868769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.868769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.405580 (E_RNA) where: Base-Base interactions energy: -601.024 where: short stacking energy: -243.562 Base-Backbone interact. energy: -1.093 local terms energy: -243.288464 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -68.623 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -831.844967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.844967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.080877 (E_RNA) where: Base-Base interactions energy: -600.512 where: short stacking energy: -244.928 Base-Backbone interact. energy: -1.498 local terms energy: -230.070798 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -73.214 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -802.311295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.311295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.840561 (E_RNA) where: Base-Base interactions energy: -580.565 where: short stacking energy: -231.375 Base-Backbone interact. energy: -2.042 local terms energy: -220.233311 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -65.277 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: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -809.656451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.656451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.061714 (E_RNA) where: Base-Base interactions energy: -583.726 where: short stacking energy: -232.510 Base-Backbone interact. energy: -1.105 local terms energy: -225.231372 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -790.617040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.617040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.202458 (E_RNA) where: Base-Base interactions energy: -569.707 where: short stacking energy: -226.819 Base-Backbone interact. energy: -0.075 local terms energy: -221.419799 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -60.183 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -805.128698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.128698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.723688 (E_RNA) where: Base-Base interactions energy: -583.649 where: short stacking energy: -235.618 Base-Backbone interact. energy: -0.423 local terms energy: -221.651872 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -65.259 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: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -757.060505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.060505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.179068 (E_RNA) where: Base-Base interactions energy: -562.424 where: short stacking energy: -210.317 Base-Backbone interact. energy: -0.627 local terms energy: -195.127859 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -60.219 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -747.606195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.606195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.299763 (E_RNA) where: Base-Base interactions energy: -535.660 where: short stacking energy: -217.664 Base-Backbone interact. energy: 3.739 local terms energy: -216.378042 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -64.533 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: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -648.018678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.018678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.534292 (E_RNA) where: Base-Base interactions energy: -474.980 where: short stacking energy: -174.475 Base-Backbone interact. energy: 1.850 local terms energy: -178.404801 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -875.170063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.170063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.427371 (E_RNA) where: Base-Base interactions energy: -627.565 where: short stacking energy: -257.998 Base-Backbone interact. energy: -0.369 local terms energy: -247.493293 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -72.558 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -873.205965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.205965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.715263 (E_RNA) where: Base-Base interactions energy: -621.946 where: short stacking energy: -261.068 Base-Backbone interact. energy: -2.017 local terms energy: -249.752353 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -75.585 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -824.537722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.537722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.827231 (E_RNA) where: Base-Base interactions energy: -586.296 where: short stacking energy: -234.878 Base-Backbone interact. energy: -2.243 local terms energy: -236.288232 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -71.064 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -818.543497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.543497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.229668 (E_RNA) where: Base-Base interactions energy: -584.549 where: short stacking energy: -234.566 Base-Backbone interact. energy: 0.544 local terms energy: -235.224842 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -65.668 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: 61 Temperature: 1.100000 Total energy: -808.549992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.549992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.990955 (E_RNA) where: Base-Base interactions energy: -577.390 where: short stacking energy: -240.690 Base-Backbone interact. energy: 0.445 local terms energy: -232.046325 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -64.585 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: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -819.478025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.478025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.906112 (E_RNA) where: Base-Base interactions energy: -577.604 where: short stacking energy: -225.041 Base-Backbone interact. energy: -0.539 local terms energy: -241.763343 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -65.268 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -782.143003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.143003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.425583 (E_RNA) where: Base-Base interactions energy: -548.618 where: short stacking energy: -219.252 Base-Backbone interact. energy: -0.313 local terms energy: -233.494655 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -66.954 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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -767.883588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.883588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.298935 (E_RNA) where: Base-Base interactions energy: -560.776 where: short stacking energy: -223.090 Base-Backbone interact. energy: -1.155 local terms energy: -206.367889 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -62.266 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -755.263388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.263388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.705375 (E_RNA) where: Base-Base interactions energy: -555.597 where: short stacking energy: -219.834 Base-Backbone interact. energy: -0.258 local terms energy: -199.851289 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -62.049 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -656.807878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.807878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.459794 (E_RNA) where: Base-Base interactions energy: -496.483 where: short stacking energy: -194.647 Base-Backbone interact. energy: 0.440 local terms energy: -163.417146 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 2.652 (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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -857.486215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.486215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.679724 (E_RNA) where: Base-Base interactions energy: -609.787 where: short stacking energy: -259.938 Base-Backbone interact. energy: -2.173 local terms energy: -245.719868 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -75.897 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -860.745768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.745768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.433326 (E_RNA) where: Base-Base interactions energy: -617.272 where: short stacking energy: -242.902 Base-Backbone interact. energy: -1.116 local terms energy: -243.045285 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -68.044 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: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -828.408475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.408475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.723092 (E_RNA) where: Base-Base interactions energy: -599.759 where: short stacking energy: -241.465 Base-Backbone interact. energy: -1.810 local terms energy: -227.153573 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -70.358 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -802.975074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.975074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.584202 (E_RNA) where: Base-Base interactions energy: -565.414 where: short stacking energy: -236.915 Base-Backbone interact. energy: -0.694 local terms energy: -237.476107 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -798.305821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.305821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.738658 (E_RNA) where: Base-Base interactions energy: -583.837 where: short stacking energy: -232.388 Base-Backbone interact. energy: -0.393 local terms energy: -214.508800 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -66.336 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -797.956063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.956063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.475759 (E_RNA) where: Base-Base interactions energy: -584.280 where: short stacking energy: -221.664 Base-Backbone interact. energy: -1.694 local terms energy: -212.502149 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -65.879 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: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -767.074000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.074000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.573741 (E_RNA) where: Base-Base interactions energy: -561.331 where: short stacking energy: -225.896 Base-Backbone interact. energy: 1.555 local terms energy: -207.797511 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -65.716 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -763.266094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.266094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.154305 (E_RNA) where: Base-Base interactions energy: -547.057 where: short stacking energy: -230.066 Base-Backbone interact. energy: -0.368 local terms energy: -216.728758 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -61.542 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: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -747.701871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.701871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.242162 (E_RNA) where: Base-Base interactions energy: -539.760 where: short stacking energy: -215.436 Base-Backbone interact. energy: -0.315 local terms energy: -208.167480 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -62.246 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -666.243244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.243244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.820214 (E_RNA) where: Base-Base interactions energy: -495.987 where: short stacking energy: -188.184 Base-Backbone interact. energy: 0.916 local terms energy: -174.749598 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -857.949936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.949936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.788266 (E_RNA) where: Base-Base interactions energy: -609.973 where: short stacking energy: -257.416 Base-Backbone interact. energy: -1.326 local terms energy: -247.488810 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -73.323 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -858.971143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.971143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.262326 (E_RNA) where: Base-Base interactions energy: -616.614 where: short stacking energy: -252.393 Base-Backbone interact. energy: 0.050 local terms energy: -242.698741 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -74.002 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: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -821.702721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.702721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.022336 (E_RNA) where: Base-Base interactions energy: -601.938 where: short stacking energy: -238.075 Base-Backbone interact. energy: 0.289 local terms energy: -220.373931 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -65.043 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -836.550159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.550159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.841796 (E_RNA) where: Base-Base interactions energy: -601.284 where: short stacking energy: -253.246 Base-Backbone interact. energy: -0.938 local terms energy: -234.620523 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -71.580 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -805.186486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.186486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.637923 (E_RNA) where: Base-Base interactions energy: -577.489 where: short stacking energy: -241.016 Base-Backbone interact. energy: -0.332 local terms energy: -227.815938 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -66.305 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -773.929997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.929997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.647556 (E_RNA) where: Base-Base interactions energy: -569.077 where: short stacking energy: -221.501 Base-Backbone interact. energy: -0.481 local terms energy: -205.089265 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -59.693 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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -766.568393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.568393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.042903 (E_RNA) where: Base-Base interactions energy: -570.871 where: short stacking energy: -229.396 Base-Backbone interact. energy: -0.140 local terms energy: -196.032738 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -58.812 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: 63 Temperature: 1.250000 Total energy: -755.098681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.098681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.064764 (E_RNA) where: Base-Base interactions energy: -550.110 where: short stacking energy: -220.925 Base-Backbone interact. energy: -0.583 local terms energy: -205.372369 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -58.203 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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -760.687937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.687937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.350391 (E_RNA) where: Base-Base interactions energy: -545.116 where: short stacking energy: -216.893 Base-Backbone interact. energy: -0.118 local terms energy: -216.117108 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -67.903 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: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -673.204763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.204763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.955483 (E_RNA) where: Base-Base interactions energy: -492.956 where: short stacking energy: -190.927 Base-Backbone interact. energy: -0.216 local terms energy: -182.783845 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -873.866314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.866314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.960092 (E_RNA) where: Base-Base interactions energy: -618.425 where: short stacking energy: -251.786 Base-Backbone interact. energy: -0.753 local terms energy: -254.782549 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -70.881 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -860.299414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.299414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.522857 (E_RNA) where: Base-Base interactions energy: -611.236 where: short stacking energy: -255.511 Base-Backbone interact. energy: -0.851 local terms energy: -248.436494 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -75.160 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -843.072625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.072625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.654406 (E_RNA) where: Base-Base interactions energy: -592.669 where: short stacking energy: -236.718 Base-Backbone interact. energy: -0.500 local terms energy: -250.485196 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -66.734 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: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -831.877133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.877133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.244217 (E_RNA) where: Base-Base interactions energy: -597.318 where: short stacking energy: -235.862 Base-Backbone interact. energy: -1.271 local terms energy: -233.655767 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -67.930 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -785.803220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.803220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.600933 (E_RNA) where: Base-Base interactions energy: -573.479 where: short stacking energy: -232.085 Base-Backbone interact. energy: -0.126 local terms energy: -212.995933 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -64.851 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -787.577043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.577043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.861576 (E_RNA) where: Base-Base interactions energy: -558.883 where: short stacking energy: -221.874 Base-Backbone interact. energy: -0.681 local terms energy: -228.297030 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -62.993 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: 64 Temperature: 1.200000 Total energy: -764.976920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.976920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.671290 (E_RNA) where: Base-Base interactions energy: -549.764 where: short stacking energy: -222.525 Base-Backbone interact. energy: -0.483 local terms energy: -215.424164 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -762.725695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.725695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.475331 (E_RNA) where: Base-Base interactions energy: -543.518 where: short stacking energy: -217.762 Base-Backbone interact. energy: -0.087 local terms energy: -219.870027 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -58.933 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: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -733.073891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.073891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.257860 (E_RNA) where: Base-Base interactions energy: -545.862 where: short stacking energy: -219.381 Base-Backbone interact. energy: -1.358 local terms energy: -187.037409 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -58.527 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: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -666.795667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.795667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.038945 (E_RNA) where: Base-Base interactions energy: -482.436 where: short stacking energy: -188.781 Base-Backbone interact. energy: 1.569 local terms energy: -193.172436 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 7.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -878.290693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.290693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.780682 (E_RNA) where: Base-Base interactions energy: -640.090 where: short stacking energy: -253.394 Base-Backbone interact. energy: -2.437 local terms energy: -236.254407 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -66.156 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -862.997311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.997311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.391735 (E_RNA) where: Base-Base interactions energy: -623.206 where: short stacking energy: -252.472 Base-Backbone interact. energy: 0.056 local terms energy: -240.241563 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -70.931 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -838.572588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.572588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.624772 (E_RNA) where: Base-Base interactions energy: -611.492 where: short stacking energy: -246.712 Base-Backbone interact. energy: 0.262 local terms energy: -227.394740 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -68.829 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -817.115409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.115409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.338040 (E_RNA) where: Base-Base interactions energy: -594.754 where: short stacking energy: -245.838 Base-Backbone interact. energy: 0.404 local terms energy: -222.988213 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -69.215 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -804.562366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.562366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.963643 (E_RNA) where: Base-Base interactions energy: -578.565 where: short stacking energy: -227.284 Base-Backbone interact. energy: -0.577 local terms energy: -225.822242 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -61.212 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -799.962803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.962803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.735867 (E_RNA) where: Base-Base interactions energy: -563.489 where: short stacking energy: -222.763 Base-Backbone interact. energy: -1.022 local terms energy: -236.224362 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -67.021 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: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -771.062489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.062489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.582805 (E_RNA) where: Base-Base interactions energy: -556.863 where: short stacking energy: -229.734 Base-Backbone interact. energy: -0.243 local terms energy: -214.476889 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -67.870 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -750.591809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.591809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.917557 (E_RNA) where: Base-Base interactions energy: -555.262 where: short stacking energy: -214.853 Base-Backbone interact. energy: -0.108 local terms energy: -195.548213 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -56.349 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -739.669040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.669040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.238589 (E_RNA) where: Base-Base interactions energy: -527.367 where: short stacking energy: -213.901 Base-Backbone interact. energy: -0.282 local terms energy: -212.590463 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -63.661 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: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -680.095741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.095741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.191436 (E_RNA) where: Base-Base interactions energy: -506.188 where: short stacking energy: -195.964 Base-Backbone interact. energy: 0.755 local terms energy: -179.758117 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -50.799 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: 66 Temperature: 0.900000 Total energy: -874.110400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.110400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.309823 (E_RNA) where: Base-Base interactions energy: -633.537 where: short stacking energy: -262.964 Base-Backbone interact. energy: -0.406 local terms energy: -240.366590 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -70.920 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: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -843.265605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.265605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.565677 (E_RNA) where: Base-Base interactions energy: -605.874 where: short stacking energy: -254.393 Base-Backbone interact. energy: -1.614 local terms energy: -236.077815 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -69.601 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: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -829.670217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.670217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.281593 (E_RNA) where: Base-Base interactions energy: -598.539 where: short stacking energy: -240.522 Base-Backbone interact. energy: -1.200 local terms energy: -230.542358 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -68.930 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -816.124224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.124224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.695375 (E_RNA) where: Base-Base interactions energy: -585.540 where: short stacking energy: -252.916 Base-Backbone interact. energy: 0.948 local terms energy: -232.103090 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -73.464 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: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -803.335687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.335687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.735173 (E_RNA) where: Base-Base interactions energy: -580.688 where: short stacking energy: -233.245 Base-Backbone interact. energy: -0.670 local terms energy: -222.377301 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -68.728 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -798.137105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.137105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.378654 (E_RNA) where: Base-Base interactions energy: -576.332 where: short stacking energy: -232.058 Base-Backbone interact. energy: -1.272 local terms energy: -220.774608 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -68.321 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -780.209361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.209361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.992521 (E_RNA) where: Base-Base interactions energy: -560.411 where: short stacking energy: -220.009 Base-Backbone interact. energy: -1.462 local terms energy: -219.120055 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -56.319 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: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -763.165114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.165114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.762488 (E_RNA) where: Base-Base interactions energy: -560.806 where: short stacking energy: -220.984 Base-Backbone interact. energy: -0.717 local terms energy: -202.239426 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -65.267 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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -740.655830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.655830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.783096 (E_RNA) where: Base-Base interactions energy: -531.723 where: short stacking energy: -214.811 Base-Backbone interact. energy: -1.065 local terms energy: -208.995213 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -58.820 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: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -669.082454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.082454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.635998 (E_RNA) where: Base-Base interactions energy: -494.143 where: short stacking energy: -194.152 Base-Backbone interact. energy: -0.292 local terms energy: -177.201030 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 2.554 (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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -843.009701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.009701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.435835 (E_RNA) where: Base-Base interactions energy: -601.155 where: short stacking energy: -237.946 Base-Backbone interact. energy: -1.171 local terms energy: -241.109573 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -64.443 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -849.027695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.027695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.641326 (E_RNA) where: Base-Base interactions energy: -613.385 where: short stacking energy: -258.443 Base-Backbone interact. energy: -0.665 local terms energy: -235.591392 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -73.457 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -842.470314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.470314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.689132 (E_RNA) where: Base-Base interactions energy: -596.040 where: short stacking energy: -249.243 Base-Backbone interact. energy: -0.339 local terms energy: -246.309360 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -72.315 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -822.384369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.384369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.565369 (E_RNA) where: Base-Base interactions energy: -591.563 where: short stacking energy: -241.894 Base-Backbone interact. energy: -1.851 local terms energy: -229.151800 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -68.609 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: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -815.130333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.130333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.476307 (E_RNA) where: Base-Base interactions energy: -576.437 where: short stacking energy: -233.531 Base-Backbone interact. energy: -0.342 local terms energy: -238.697403 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -789.135989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.135989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.458991 (E_RNA) where: Base-Base interactions energy: -571.006 where: short stacking energy: -234.525 Base-Backbone interact. energy: -0.770 local terms energy: -217.683189 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -67.956 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -778.296264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.296264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.354012 (E_RNA) where: Base-Base interactions energy: -563.573 where: short stacking energy: -230.912 Base-Backbone interact. energy: -0.430 local terms energy: -215.350959 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -65.903 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -767.965033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.965033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.471421 (E_RNA) where: Base-Base interactions energy: -555.857 where: short stacking energy: -227.005 Base-Backbone interact. energy: 0.905 local terms energy: -213.520241 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -62.461 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -748.160383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.160383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.030030 (E_RNA) where: Base-Base interactions energy: -529.809 where: short stacking energy: -212.691 Base-Backbone interact. energy: -0.386 local terms energy: -218.834853 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -64.056 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: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -669.578998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.578998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.856902 (E_RNA) where: Base-Base interactions energy: -496.027 where: short stacking energy: -179.265 Base-Backbone interact. energy: -1.186 local terms energy: -173.643959 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.309 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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -865.357126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.357126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.695668 (E_RNA) where: Base-Base interactions energy: -619.190 where: short stacking energy: -265.393 Base-Backbone interact. energy: -1.674 local terms energy: -244.832080 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -75.098 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -839.173748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.173748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.732224 (E_RNA) where: Base-Base interactions energy: -604.574 where: short stacking energy: -243.785 Base-Backbone interact. energy: -1.476 local terms energy: -233.682246 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -66.875 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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -841.151186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.151186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.560163 (E_RNA) where: Base-Base interactions energy: -610.213 where: short stacking energy: -244.956 Base-Backbone interact. energy: 0.133 local terms energy: -231.479773 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -74.411 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -818.084743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.084743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.463067 (E_RNA) where: Base-Base interactions energy: -593.893 where: short stacking energy: -233.774 Base-Backbone interact. energy: -0.256 local terms energy: -224.314136 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -70.359 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -803.299875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.299875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.869572 (E_RNA) where: Base-Base interactions energy: -576.170 where: short stacking energy: -237.767 Base-Backbone interact. energy: -0.298 local terms energy: -227.401748 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -66.028 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -791.963781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.963781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.589904 (E_RNA) where: Base-Base interactions energy: -571.613 where: short stacking energy: -244.646 Base-Backbone interact. energy: 1.311 local terms energy: -222.287694 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -72.715 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -775.743706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.743706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.744904 (E_RNA) where: Base-Base interactions energy: -577.598 where: short stacking energy: -241.201 Base-Backbone interact. energy: 1.266 local terms energy: -200.413176 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -66.282 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: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -765.310980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.310980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.676648 (E_RNA) where: Base-Base interactions energy: -545.913 where: short stacking energy: -214.904 Base-Backbone interact. energy: 0.122 local terms energy: -219.885688 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -62.930 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: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -740.085307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.085307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.017257 (E_RNA) where: Base-Base interactions energy: -541.718 where: short stacking energy: -211.225 Base-Backbone interact. energy: -0.345 local terms energy: -198.954673 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -57.400 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: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -656.203581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.203581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.594571 (E_RNA) where: Base-Base interactions energy: -493.786 where: short stacking energy: -191.649 Base-Backbone interact. energy: -0.842 local terms energy: -165.966921 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -39.647 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -878.286923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.286923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.631376 (E_RNA) where: Base-Base interactions energy: -620.300 where: short stacking energy: -263.594 Base-Backbone interact. energy: -1.287 local terms energy: -257.043590 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -74.906 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -847.055098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.055098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.482579 (E_RNA) where: Base-Base interactions energy: -603.935 where: short stacking energy: -249.085 Base-Backbone interact. energy: -0.509 local terms energy: -243.038994 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -73.662 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -835.202626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.202626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.519637 (E_RNA) where: Base-Base interactions energy: -610.463 where: short stacking energy: -242.531 Base-Backbone interact. energy: 2.113 local terms energy: -227.169709 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -69.897 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -810.596408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.596408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.144307 (E_RNA) where: Base-Base interactions energy: -592.879 where: short stacking energy: -235.951 Base-Backbone interact. energy: -1.056 local terms energy: -217.209621 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -68.165 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: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -812.244335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.244335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.518572 (E_RNA) where: Base-Base interactions energy: -573.122 where: short stacking energy: -237.405 Base-Backbone interact. energy: -1.351 local terms energy: -239.045868 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -69.224 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: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -790.670372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.670372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.027067 (E_RNA) where: Base-Base interactions energy: -593.403 where: short stacking energy: -235.834 Base-Backbone interact. energy: -0.398 local terms energy: -197.226000 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -778.882694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.882694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.034625 (E_RNA) where: Base-Base interactions energy: -556.944 where: short stacking energy: -219.955 Base-Backbone interact. energy: -0.852 local terms energy: -221.238176 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -65.141 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -751.010443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.010443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.545771 (E_RNA) where: Base-Base interactions energy: -552.701 where: short stacking energy: -221.699 Base-Backbone interact. energy: -0.663 local terms energy: -198.181093 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -53.633 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: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -751.509154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.509154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.658175 (E_RNA) where: Base-Base interactions energy: -532.735 where: short stacking energy: -209.974 Base-Backbone interact. energy: -0.090 local terms energy: -219.833082 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -57.557 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: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -663.324751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.324751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.619907 (E_RNA) where: Base-Base interactions energy: -472.939 where: short stacking energy: -186.109 Base-Backbone interact. energy: -0.996 local terms energy: -192.685365 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -877.340577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.340577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.858418 (E_RNA) where: Base-Base interactions energy: -630.535 where: short stacking energy: -254.943 Base-Backbone interact. energy: 0.092 local terms energy: -247.415604 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -72.307 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: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -855.290160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.290160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.652834 (E_RNA) where: Base-Base interactions energy: -613.258 where: short stacking energy: -244.538 Base-Backbone interact. energy: -1.294 local terms energy: -241.101196 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -839.525403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.525403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.117797 (E_RNA) where: Base-Base interactions energy: -597.005 where: short stacking energy: -244.973 Base-Backbone interact. energy: -1.446 local terms energy: -241.666978 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -74.411 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -824.850286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.850286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.536114 (E_RNA) where: Base-Base interactions energy: -592.745 where: short stacking energy: -243.147 Base-Backbone interact. energy: -0.291 local terms energy: -232.500369 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -70.865 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: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -812.319547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.319547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.683553 (E_RNA) where: Base-Base interactions energy: -590.647 where: short stacking energy: -243.929 Base-Backbone interact. energy: 0.217 local terms energy: -222.253991 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -68.680 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -787.976609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.976609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.498903 (E_RNA) where: Base-Base interactions energy: -568.037 where: short stacking energy: -234.186 Base-Backbone interact. energy: -0.311 local terms energy: -220.151104 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -65.787 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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -791.013475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.013475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.789701 (E_RNA) where: Base-Base interactions energy: -570.209 where: short stacking energy: -235.099 Base-Backbone interact. energy: -2.437 local terms energy: -219.143118 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -66.857 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -749.382964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.382964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.278875 (E_RNA) where: Base-Base interactions energy: -543.567 where: short stacking energy: -212.631 Base-Backbone interact. energy: 0.230 local terms energy: -206.941861 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -756.174415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.174415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.738080 (E_RNA) where: Base-Base interactions energy: -547.905 where: short stacking energy: -213.019 Base-Backbone interact. energy: -0.381 local terms energy: -208.452016 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -61.161 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: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -664.411575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.411575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.704616 (E_RNA) where: Base-Base interactions energy: -493.781 where: short stacking energy: -189.845 Base-Backbone interact. energy: 0.449 local terms energy: -173.371735 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -866.495960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.495960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.095778 (E_RNA) where: Base-Base interactions energy: -622.811 where: short stacking energy: -259.355 Base-Backbone interact. energy: -1.249 local terms energy: -243.035167 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -75.179 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -863.886086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.886086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.271033 (E_RNA) where: Base-Base interactions energy: -608.793 where: short stacking energy: -244.779 Base-Backbone interact. energy: -0.059 local terms energy: -255.418423 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -72.557 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -846.912988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.912988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.018533 (E_RNA) where: Base-Base interactions energy: -604.635 where: short stacking energy: -252.907 Base-Backbone interact. energy: -2.162 local terms energy: -240.221159 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -834.184301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.184301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.849392 (E_RNA) where: Base-Base interactions energy: -597.850 where: short stacking energy: -257.775 Base-Backbone interact. energy: -0.037 local terms energy: -236.962045 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -69.376 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -809.308406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.308406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.822698 (E_RNA) where: Base-Base interactions energy: -579.086 where: short stacking energy: -231.678 Base-Backbone interact. energy: -1.452 local terms energy: -229.285451 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -64.126 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -804.711493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.711493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.998100 (E_RNA) where: Base-Base interactions energy: -572.217 where: short stacking energy: -229.661 Base-Backbone interact. energy: -0.821 local terms energy: -231.959677 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -66.069 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -769.732111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.732111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.657354 (E_RNA) where: Base-Base interactions energy: -561.369 where: short stacking energy: -228.140 Base-Backbone interact. energy: -1.056 local terms energy: -208.232899 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -57.159 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -746.476487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.476487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.119127 (E_RNA) where: Base-Base interactions energy: -547.035 where: short stacking energy: -214.502 Base-Backbone interact. energy: -1.437 local terms energy: -198.647815 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -57.894 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -765.083566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.083566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.458792 (E_RNA) where: Base-Base interactions energy: -547.583 where: short stacking energy: -234.021 Base-Backbone interact. energy: -0.225 local terms energy: -217.651273 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -66.760 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: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -654.859836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.859836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.573132 (E_RNA) where: Base-Base interactions energy: -487.956 where: short stacking energy: -184.292 Base-Backbone interact. energy: 0.371 local terms energy: -170.988307 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -871.313703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.313703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.760898 (E_RNA) where: Base-Base interactions energy: -620.015 where: short stacking energy: -265.303 Base-Backbone interact. energy: -0.366 local terms energy: -251.380098 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -74.984 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -840.379443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.379443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.547679 (E_RNA) where: Base-Base interactions energy: -603.186 where: short stacking energy: -245.976 Base-Backbone interact. energy: -2.062 local terms energy: -235.299893 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -69.884 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -845.295537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.295537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.511590 (E_RNA) where: Base-Base interactions energy: -610.246 where: short stacking energy: -244.942 Base-Backbone interact. energy: -1.603 local terms energy: -233.663519 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -73.022 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -823.900371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.900371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.406501 (E_RNA) where: Base-Base interactions energy: -597.357 where: short stacking energy: -236.054 Base-Backbone interact. energy: -0.934 local terms energy: -226.115537 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -66.730 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: 72 Temperature: 1.100000 Total energy: -799.427664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.427664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.966301 (E_RNA) where: Base-Base interactions energy: -573.908 where: short stacking energy: -232.284 Base-Backbone interact. energy: -0.068 local terms energy: -225.990826 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -70.792 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: 72 Temperature: 1.150000 Total energy: -792.278343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.278343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.940281 (E_RNA) where: Base-Base interactions energy: -571.816 where: short stacking energy: -223.553 Base-Backbone interact. energy: -1.581 local terms energy: -219.543146 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -61.549 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -803.882379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.882379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.382125 (E_RNA) where: Base-Base interactions energy: -583.914 where: short stacking energy: -232.184 Base-Backbone interact. energy: -0.055 local terms energy: -220.412644 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -65.721 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -760.929134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.929134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.313321 (E_RNA) where: Base-Base interactions energy: -562.936 where: short stacking energy: -223.134 Base-Backbone interact. energy: 1.633 local terms energy: -200.009397 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -63.355 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -779.958122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.958122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.888566 (E_RNA) where: Base-Base interactions energy: -567.473 where: short stacking energy: -231.573 Base-Backbone interact. energy: 0.520 local terms energy: -213.935582 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -67.015 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: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -635.523489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.523489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.648780 (E_RNA) where: Base-Base interactions energy: -464.847 where: short stacking energy: -177.970 Base-Backbone interact. energy: -1.208 local terms energy: -172.593648 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -875.718810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.718810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.789545 (E_RNA) where: Base-Base interactions energy: -618.136 where: short stacking energy: -253.784 Base-Backbone interact. energy: -1.279 local terms energy: -256.374145 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -72.478 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -848.883569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.883569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.394395 (E_RNA) where: Base-Base interactions energy: -615.202 where: short stacking energy: -251.134 Base-Backbone interact. energy: -2.033 local terms energy: -232.159963 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -69.591 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -827.452793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.452793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.139192 (E_RNA) where: Base-Base interactions energy: -581.476 where: short stacking energy: -241.727 Base-Backbone interact. energy: -2.143 local terms energy: -244.520247 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -843.579425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.579425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.019233 (E_RNA) where: Base-Base interactions energy: -612.441 where: short stacking energy: -247.207 Base-Backbone interact. energy: -1.475 local terms energy: -230.103357 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -823.365023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.365023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.740089 (E_RNA) where: Base-Base interactions energy: -582.936 where: short stacking energy: -243.165 Base-Backbone interact. energy: -0.052 local terms energy: -240.752648 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -70.112 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -793.260810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.260810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.695330 (E_RNA) where: Base-Base interactions energy: -571.825 where: short stacking energy: -219.431 Base-Backbone interact. energy: -0.073 local terms energy: -221.797410 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -63.316 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -791.498919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.498919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.516856 (E_RNA) where: Base-Base interactions energy: -568.678 where: short stacking energy: -228.831 Base-Backbone interact. energy: -0.049 local terms energy: -223.789950 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -749.818172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.818172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.414369 (E_RNA) where: Base-Base interactions energy: -540.703 where: short stacking energy: -216.340 Base-Backbone interact. energy: -1.063 local terms energy: -208.647983 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -56.371 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -746.263751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.263751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.355887 (E_RNA) where: Base-Base interactions energy: -552.645 where: short stacking energy: -220.260 Base-Backbone interact. energy: -0.091 local terms energy: -194.619954 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -59.141 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: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -658.115680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.115680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.025899 (E_RNA) where: Base-Base interactions energy: -485.078 where: short stacking energy: -184.186 Base-Backbone interact. energy: 0.057 local terms energy: -177.005638 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -880.134980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.134980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.532713 (E_RNA) where: Base-Base interactions energy: -633.747 where: short stacking energy: -270.633 Base-Backbone interact. energy: -0.921 local terms energy: -245.864252 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -74.801 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -846.092584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.092584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.460869 (E_RNA) where: Base-Base interactions energy: -600.706 where: short stacking energy: -250.436 Base-Backbone interact. energy: -1.007 local terms energy: -244.748029 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -67.161 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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -832.893685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.893685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.628727 (E_RNA) where: Base-Base interactions energy: -599.470 where: short stacking energy: -238.999 Base-Backbone interact. energy: 1.312 local terms energy: -235.470753 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -69.770 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -820.966528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.966528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.613802 (E_RNA) where: Base-Base interactions energy: -582.136 where: short stacking energy: -248.305 Base-Backbone interact. energy: -0.791 local terms energy: -238.687073 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -67.846 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -792.326351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.326351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.804393 (E_RNA) where: Base-Base interactions energy: -568.922 where: short stacking energy: -231.136 Base-Backbone interact. energy: -0.731 local terms energy: -223.151914 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -66.491 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: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -801.137701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.137701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.480404 (E_RNA) where: Base-Base interactions energy: -560.223 where: short stacking energy: -225.163 Base-Backbone interact. energy: 1.798 local terms energy: -243.055509 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -774.498911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.498911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.906777 (E_RNA) where: Base-Base interactions energy: -579.871 where: short stacking energy: -233.081 Base-Backbone interact. energy: -0.251 local terms energy: -194.784892 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -775.599620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.599620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.410588 (E_RNA) where: Base-Base interactions energy: -570.730 where: short stacking energy: -235.494 Base-Backbone interact. energy: 1.977 local terms energy: -207.657809 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -62.281 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: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -756.883613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.883613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.411452 (E_RNA) where: Base-Base interactions energy: -555.155 where: short stacking energy: -221.601 Base-Backbone interact. energy: -0.229 local terms energy: -202.027353 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -65.847 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: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -644.430234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.430234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.559360 (E_RNA) where: Base-Base interactions energy: -468.937 where: short stacking energy: -186.478 Base-Backbone interact. energy: -1.824 local terms energy: -179.798948 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -872.907411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.907411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.135585 (E_RNA) where: Base-Base interactions energy: -623.320 where: short stacking energy: -263.978 Base-Backbone interact. energy: -1.089 local terms energy: -248.726329 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -74.772 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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -852.415462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.415462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.863515 (E_RNA) where: Base-Base interactions energy: -604.850 where: short stacking energy: -253.352 Base-Backbone interact. energy: -0.771 local terms energy: -247.242935 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -72.705 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: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -843.997632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.997632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.476500 (E_RNA) where: Base-Base interactions energy: -606.370 where: short stacking energy: -241.344 Base-Backbone interact. energy: -1.437 local terms energy: -236.670333 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -68.504 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -827.679188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.679188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.065264 (E_RNA) where: Base-Base interactions energy: -600.065 where: short stacking energy: -236.010 Base-Backbone interact. energy: -0.560 local terms energy: -227.439863 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -68.379 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -792.947074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.947074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.402624 (E_RNA) where: Base-Base interactions energy: -564.097 where: short stacking energy: -233.736 Base-Backbone interact. energy: -0.128 local terms energy: -229.177473 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -63.115 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -784.728572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.728572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.263711 (E_RNA) where: Base-Base interactions energy: -563.379 where: short stacking energy: -235.709 Base-Backbone interact. energy: -0.680 local terms energy: -221.204087 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -66.755 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: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -758.218819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.218819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.923177 (E_RNA) where: Base-Base interactions energy: -552.089 where: short stacking energy: -224.252 Base-Backbone interact. energy: 1.380 local terms energy: -208.214568 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -67.218 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: 75 Temperature: 1.250000 Total energy: -756.409705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.409705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.844487 (E_RNA) where: Base-Base interactions energy: -530.366 where: short stacking energy: -212.388 Base-Backbone interact. energy: -0.268 local terms energy: -227.210185 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -61.024 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -758.943645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.943645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.287488 (E_RNA) where: Base-Base interactions energy: -546.402 where: short stacking energy: -218.396 Base-Backbone interact. energy: -0.345 local terms energy: -212.540528 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -672.795832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.795832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.192498 (E_RNA) where: Base-Base interactions energy: -483.668 where: short stacking energy: -186.360 Base-Backbone interact. energy: 0.222 local terms energy: -194.746088 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -864.804161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.804161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.920310 (E_RNA) where: Base-Base interactions energy: -611.330 where: short stacking energy: -260.885 Base-Backbone interact. energy: -0.936 local terms energy: -252.654089 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -74.343 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -846.281871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.281871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.262336 (E_RNA) where: Base-Base interactions energy: -600.454 where: short stacking energy: -251.162 Base-Backbone interact. energy: -1.434 local terms energy: -245.374797 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -69.828 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: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -849.339566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.339566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.582774 (E_RNA) where: Base-Base interactions energy: -610.469 where: short stacking energy: -245.352 Base-Backbone interact. energy: -2.120 local terms energy: -236.994050 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -69.699 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -844.823597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.823597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.472269 (E_RNA) where: Base-Base interactions energy: -620.883 where: short stacking energy: -249.084 Base-Backbone interact. energy: -0.729 local terms energy: -223.861118 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -70.557 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: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -805.336666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.336666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.640747 (E_RNA) where: Base-Base interactions energy: -562.379 where: short stacking energy: -231.870 Base-Backbone interact. energy: -0.919 local terms energy: -242.342548 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -73.433 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -789.412551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.412551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.788253 (E_RNA) where: Base-Base interactions energy: -576.798 where: short stacking energy: -224.544 Base-Backbone interact. energy: -0.326 local terms energy: -212.664086 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -62.825 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -794.004870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.004870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.774670 (E_RNA) where: Base-Base interactions energy: -560.025 where: short stacking energy: -222.150 Base-Backbone interact. energy: -0.880 local terms energy: -233.869185 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -61.699 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: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -743.626712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.626712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.698804 (E_RNA) where: Base-Base interactions energy: -528.493 where: short stacking energy: -212.666 Base-Backbone interact. energy: 0.347 local terms energy: -216.552912 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -58.226 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: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -744.748648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.748648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.448115 (E_RNA) where: Base-Base interactions energy: -541.026 where: short stacking energy: -218.866 Base-Backbone interact. energy: -0.224 local terms energy: -204.198413 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -59.853 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -665.837220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.837220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.784487 (E_RNA) where: Base-Base interactions energy: -475.884 where: short stacking energy: -184.636 Base-Backbone interact. energy: 1.697 local terms energy: -194.597589 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 2.947 (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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -883.027039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.027039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.566442 (E_RNA) where: Base-Base interactions energy: -633.881 where: short stacking energy: -268.173 Base-Backbone interact. energy: -1.729 local terms energy: -247.956459 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -74.333 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: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -848.872107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.872107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.479399 (E_RNA) where: Base-Base interactions energy: -609.710 where: short stacking energy: -243.393 Base-Backbone interact. energy: -2.390 local terms energy: -237.380077 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -65.316 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -834.573366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.573366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.261142 (E_RNA) where: Base-Base interactions energy: -589.459 where: short stacking energy: -246.641 Base-Backbone interact. energy: -0.575 local terms energy: -245.227804 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -70.130 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: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -831.539139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.539139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.978029 (E_RNA) where: Base-Base interactions energy: -593.493 where: short stacking energy: -240.905 Base-Backbone interact. energy: -0.260 local terms energy: -238.224285 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -70.166 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: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -803.407806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.407806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.385967 (E_RNA) where: Base-Base interactions energy: -569.819 where: short stacking energy: -232.949 Base-Backbone interact. energy: -1.004 local terms energy: -233.562765 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -65.041 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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -782.312553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.312553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.826905 (E_RNA) where: Base-Base interactions energy: -563.731 where: short stacking energy: -234.251 Base-Backbone interact. energy: 0.468 local terms energy: -219.564377 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -59.811 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -770.401961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.401961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.354061 (E_RNA) where: Base-Base interactions energy: -544.937 where: short stacking energy: -217.873 Base-Backbone interact. energy: -0.226 local terms energy: -226.190815 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -68.748 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -766.637727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.637727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.843516 (E_RNA) where: Base-Base interactions energy: -542.862 where: short stacking energy: -219.362 Base-Backbone interact. energy: -1.736 local terms energy: -223.245473 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -64.360 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -759.282515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.282515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.164503 (E_RNA) where: Base-Base interactions energy: -550.978 where: short stacking energy: -231.988 Base-Backbone interact. energy: -0.546 local terms energy: -208.640062 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -59.149 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: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -676.357883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.357883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.559334 (E_RNA) where: Base-Base interactions energy: -495.235 where: short stacking energy: -200.931 Base-Backbone interact. energy: 0.985 local terms energy: -185.309329 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -860.149135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.149135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.506774 (E_RNA) where: Base-Base interactions energy: -607.931 where: short stacking energy: -247.570 Base-Backbone interact. energy: -0.289 local terms energy: -252.287164 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -74.542 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -856.005658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.005658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.167330 (E_RNA) where: Base-Base interactions energy: -611.343 where: short stacking energy: -256.402 Base-Backbone interact. energy: -0.085 local terms energy: -244.739159 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -75.550 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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -834.145748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.145748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.308549 (E_RNA) where: Base-Base interactions energy: -588.911 where: short stacking energy: -248.225 Base-Backbone interact. energy: -1.305 local terms energy: -244.092380 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -69.232 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -841.712831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.712831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.115948 (E_RNA) where: Base-Base interactions energy: -594.774 where: short stacking energy: -238.628 Base-Backbone interact. energy: -1.072 local terms energy: -246.269362 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -72.204 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: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -819.774124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.774124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.375738 (E_RNA) where: Base-Base interactions energy: -589.804 where: short stacking energy: -235.424 Base-Backbone interact. energy: -2.287 local terms energy: -228.284366 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -64.532 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: 78 Temperature: 1.150000 Total energy: -806.104207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.104207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.539623 (E_RNA) where: Base-Base interactions energy: -575.137 where: short stacking energy: -237.038 Base-Backbone interact. energy: -1.142 local terms energy: -230.260323 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -67.734 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -780.299258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.299258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.090714 (E_RNA) where: Base-Base interactions energy: -553.936 where: short stacking energy: -230.134 Base-Backbone interact. energy: -0.419 local terms energy: -226.736224 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -68.270 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -769.702222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.702222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.887548 (E_RNA) where: Base-Base interactions energy: -553.244 where: short stacking energy: -226.028 Base-Backbone interact. energy: -1.060 local terms energy: -220.583214 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -777.538000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.538000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.166940 (E_RNA) where: Base-Base interactions energy: -561.974 where: short stacking energy: -222.631 Base-Backbone interact. energy: 0.358 local terms energy: -216.551220 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -62.503 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: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -687.351101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.351101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.212038 (E_RNA) where: Base-Base interactions energy: -512.033 where: short stacking energy: -193.844 Base-Backbone interact. energy: -0.217 local terms energy: -177.962268 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -44.350 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: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -863.849634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.849634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.122770 (E_RNA) where: Base-Base interactions energy: -616.613 where: short stacking energy: -248.288 Base-Backbone interact. energy: -0.332 local terms energy: -247.177917 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -71.164 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -858.699578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.699578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.973714 (E_RNA) where: Base-Base interactions energy: -614.044 where: short stacking energy: -266.711 Base-Backbone interact. energy: -0.228 local terms energy: -244.702205 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -73.467 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -830.460654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.460654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.893363 (E_RNA) where: Base-Base interactions energy: -598.816 where: short stacking energy: -255.371 Base-Backbone interact. energy: -0.350 local terms energy: -231.728145 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -68.347 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: 79 Temperature: 1.050000 Total energy: -816.714101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.714101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.434038 (E_RNA) where: Base-Base interactions energy: -578.127 where: short stacking energy: -242.207 Base-Backbone interact. energy: -0.307 local terms energy: -238.999661 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -70.302 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: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -817.193826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.193826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.954408 (E_RNA) where: Base-Base interactions energy: -584.378 where: short stacking energy: -237.128 Base-Backbone interact. energy: -1.140 local terms energy: -232.436129 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -70.321 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -778.034056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.034056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.515324 (E_RNA) where: Base-Base interactions energy: -564.575 where: short stacking energy: -219.500 Base-Backbone interact. energy: -0.862 local terms energy: -213.078023 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -63.510 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -778.268612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.268612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.464436 (E_RNA) where: Base-Base interactions energy: -555.174 where: short stacking energy: -220.404 Base-Backbone interact. energy: -2.240 local terms energy: -222.049983 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -65.908 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -777.578930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.578930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.870234 (E_RNA) where: Base-Base interactions energy: -575.043 where: short stacking energy: -238.035 Base-Backbone interact. energy: -0.186 local terms energy: -202.640774 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -66.879 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: 79 Temperature: 1.300000 Total energy: -748.577047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.577047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.027053 (E_RNA) where: Base-Base interactions energy: -539.357 where: short stacking energy: -208.866 Base-Backbone interact. energy: -0.081 local terms energy: -209.589021 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -62.059 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: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -654.845937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.845937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.166592 (E_RNA) where: Base-Base interactions energy: -470.762 where: short stacking energy: -180.240 Base-Backbone interact. energy: 0.472 local terms energy: -187.876749 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 3.321 (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: 80 Temperature: 0.900000 Total energy: -866.690941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.690941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.942127 (E_RNA) where: Base-Base interactions energy: -622.833 where: short stacking energy: -254.400 Base-Backbone interact. energy: -0.664 local terms energy: -243.445967 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -73.397 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -852.953984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.953984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.178183 (E_RNA) where: Base-Base interactions energy: -597.148 where: short stacking energy: -246.982 Base-Backbone interact. energy: -0.099 local terms energy: -255.931693 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -70.791 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -820.625049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.625049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.149027 (E_RNA) where: Base-Base interactions energy: -592.005 where: short stacking energy: -244.424 Base-Backbone interact. energy: 1.188 local terms energy: -230.332155 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -65.918 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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -822.239164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.239164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.777314 (E_RNA) where: Base-Base interactions energy: -588.271 where: short stacking energy: -241.315 Base-Backbone interact. energy: -1.878 local terms energy: -232.628089 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -72.081 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: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -796.881610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.881610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.572471 (E_RNA) where: Base-Base interactions energy: -574.740 where: short stacking energy: -234.560 Base-Backbone interact. energy: -0.392 local terms energy: -222.441173 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -784.186208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.186208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.937885 (E_RNA) where: Base-Base interactions energy: -568.419 where: short stacking energy: -227.470 Base-Backbone interact. energy: -0.116 local terms energy: -216.403240 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -62.816 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: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -778.353481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.353481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.057922 (E_RNA) where: Base-Base interactions energy: -554.769 where: short stacking energy: -228.431 Base-Backbone interact. energy: 0.563 local terms energy: -224.851297 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -746.790951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.790951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.108545 (E_RNA) where: Base-Base interactions energy: -540.992 where: short stacking energy: -211.896 Base-Backbone interact. energy: 0.185 local terms energy: -206.301992 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -60.718 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -687.257493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.257493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.540157 (E_RNA) where: Base-Base interactions energy: -496.938 where: short stacking energy: -196.217 Base-Backbone interact. energy: 1.904 local terms energy: -196.506801 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -721.163925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.163925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.915093 (E_RNA) where: Base-Base interactions energy: -526.023 where: short stacking energy: -212.291 Base-Backbone interact. energy: -0.419 local terms energy: -196.472552 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -60.554 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -862.842343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.842343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.141594 (E_RNA) where: Base-Base interactions energy: -620.229 where: short stacking energy: -256.526 Base-Backbone interact. energy: -0.413 local terms energy: -242.499491 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -840.454349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.454349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.719436 (E_RNA) where: Base-Base interactions energy: -602.173 where: short stacking energy: -251.078 Base-Backbone interact. energy: -1.543 local terms energy: -237.004153 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -70.738 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: 81 Temperature: 1.000000 Total energy: -833.206867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.206867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.622717 (E_RNA) where: Base-Base interactions energy: -596.617 where: short stacking energy: -247.510 Base-Backbone interact. energy: -2.392 local terms energy: -234.614148 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -70.164 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: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -836.180626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.180626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.764659 (E_RNA) where: Base-Base interactions energy: -603.477 where: short stacking energy: -255.242 Base-Backbone interact. energy: -0.839 local terms energy: -232.448759 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -796.567026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.567026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.765388 (E_RNA) where: Base-Base interactions energy: -566.571 where: short stacking energy: -221.934 Base-Backbone interact. energy: -0.398 local terms energy: -229.797149 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -64.190 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -790.179468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.179468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.002813 (E_RNA) where: Base-Base interactions energy: -571.083 where: short stacking energy: -252.553 Base-Backbone interact. energy: -0.043 local terms energy: -219.876682 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -69.358 Dist. restrs. and SS energy: 0.823 (S_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: -764.891812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.891812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.570131 (E_RNA) where: Base-Base interactions energy: -568.277 where: short stacking energy: -224.185 Base-Backbone interact. energy: -0.634 local terms energy: -196.659533 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -58.471 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -760.231090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.231090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.459556 (E_RNA) where: Base-Base interactions energy: -561.667 where: short stacking energy: -225.267 Base-Backbone interact. energy: 0.060 local terms energy: -198.852354 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -65.419 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: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -691.284460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.284460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.880435 (E_RNA) where: Base-Base interactions energy: -492.120 where: short stacking energy: -201.397 Base-Backbone interact. energy: 2.947 local terms energy: -204.707074 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -739.195021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.195021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.750465 (E_RNA) where: Base-Base interactions energy: -546.384 where: short stacking energy: -214.415 Base-Backbone interact. energy: -0.079 local terms energy: -193.286797 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -862.742947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.742947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.852633 (E_RNA) where: Base-Base interactions energy: -626.512 where: short stacking energy: -251.279 Base-Backbone interact. energy: -0.668 local terms energy: -235.673216 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -70.891 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -845.877553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.877553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.065729 (E_RNA) where: Base-Base interactions energy: -598.804 where: short stacking energy: -247.790 Base-Backbone interact. energy: -0.272 local terms energy: -246.989357 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -69.048 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -862.802636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.802636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.191417 (E_RNA) where: Base-Base interactions energy: -609.867 where: short stacking energy: -246.022 Base-Backbone interact. energy: -1.374 local terms energy: -251.950052 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -74.394 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -815.365565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.365565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.792023 (E_RNA) where: Base-Base interactions energy: -584.794 where: short stacking energy: -239.437 Base-Backbone interact. energy: -1.206 local terms energy: -229.791456 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -70.233 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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -819.079574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.079574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.703943 (E_RNA) where: Base-Base interactions energy: -582.714 where: short stacking energy: -230.886 Base-Backbone interact. energy: -0.213 local terms energy: -236.777069 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -66.306 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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -793.710360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.710360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.273831 (E_RNA) where: Base-Base interactions energy: -569.214 where: short stacking energy: -231.422 Base-Backbone interact. energy: -0.018 local terms energy: -225.041297 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -64.407 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: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -777.302916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.302916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.547710 (E_RNA) where: Base-Base interactions energy: -554.683 where: short stacking energy: -215.953 Base-Backbone interact. energy: -0.579 local terms energy: -222.286039 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -67.670 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -774.896593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.896593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.109354 (E_RNA) where: Base-Base interactions energy: -573.784 where: short stacking energy: -228.231 Base-Backbone interact. energy: -0.487 local terms energy: -200.837750 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -67.364 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -738.855619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.855619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.197404 (E_RNA) where: Base-Base interactions energy: -523.655 where: short stacking energy: -205.186 Base-Backbone interact. energy: 0.746 local terms energy: -216.288546 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -61.103 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -659.443408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.443408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.673209 (E_RNA) where: Base-Base interactions energy: -483.545 where: short stacking energy: -189.116 Base-Backbone interact. energy: -1.594 local terms energy: -177.533420 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 3.230 (S_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: 83 Temperature: 0.900000 Total energy: -874.898552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.898552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.304778 (E_RNA) where: Base-Base interactions energy: -626.409 where: short stacking energy: -245.885 Base-Backbone interact. energy: -1.447 local terms energy: -247.448791 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -75.256 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: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -855.365301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.365301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.848841 (E_RNA) where: Base-Base interactions energy: -602.619 where: short stacking energy: -246.655 Base-Backbone interact. energy: 1.548 local terms energy: -254.778068 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -73.715 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: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -822.769658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.769658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.048279 (E_RNA) where: Base-Base interactions energy: -583.130 where: short stacking energy: -241.648 Base-Backbone interact. energy: -0.599 local terms energy: -239.318936 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -69.804 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -815.845097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.845097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.279675 (E_RNA) where: Base-Base interactions energy: -589.551 where: short stacking energy: -231.197 Base-Backbone interact. energy: -0.130 local terms energy: -226.598750 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -61.874 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -791.476361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.476361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.061676 (E_RNA) where: Base-Base interactions energy: -565.283 where: short stacking energy: -238.459 Base-Backbone interact. energy: -0.618 local terms energy: -226.160969 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -73.887 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: 83 Temperature: 1.150000 Total energy: -790.792606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.792606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.595721 (E_RNA) where: Base-Base interactions energy: -580.882 where: short stacking energy: -231.219 Base-Backbone interact. energy: -0.833 local terms energy: -209.880331 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -65.321 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: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -787.323209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.323209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.829531 (E_RNA) where: Base-Base interactions energy: -571.644 where: short stacking energy: -234.356 Base-Backbone interact. energy: -0.791 local terms energy: -215.394452 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -60.536 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -753.899393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.899393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.574787 (E_RNA) where: Base-Base interactions energy: -559.085 where: short stacking energy: -219.295 Base-Backbone interact. energy: -0.302 local terms energy: -195.187197 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -60.914 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: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -739.263353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.263353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.465092 (E_RNA) where: Base-Base interactions energy: -534.791 where: short stacking energy: -213.392 Base-Backbone interact. energy: -0.515 local terms energy: -205.158913 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -65.832 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: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -661.999708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.999708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.067156 (E_RNA) where: Base-Base interactions energy: -479.595 where: short stacking energy: -179.368 Base-Backbone interact. energy: 0.083 local terms energy: -185.555513 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -868.824668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.824668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.884961 (E_RNA) where: Base-Base interactions energy: -618.618 where: short stacking energy: -246.671 Base-Backbone interact. energy: -0.912 local terms energy: -249.355205 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -75.603 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -851.848490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.848490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.474807 (E_RNA) where: Base-Base interactions energy: -615.878 where: short stacking energy: -248.701 Base-Backbone interact. energy: -0.833 local terms energy: -235.764159 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -71.271 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -822.605504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.605504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.890140 (E_RNA) where: Base-Base interactions energy: -582.331 where: short stacking energy: -233.692 Base-Backbone interact. energy: -0.035 local terms energy: -240.524226 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -814.620391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.620391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.122656 (E_RNA) where: Base-Base interactions energy: -588.747 where: short stacking energy: -249.519 Base-Backbone interact. energy: -0.099 local terms energy: -226.277255 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -65.952 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: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -806.691722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.691722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.942256 (E_RNA) where: Base-Base interactions energy: -583.432 where: short stacking energy: -236.441 Base-Backbone interact. energy: -0.142 local terms energy: -223.367535 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -67.656 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -781.866182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.866182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.514093 (E_RNA) where: Base-Base interactions energy: -563.216 where: short stacking energy: -226.076 Base-Backbone interact. energy: 2.389 local terms energy: -221.687133 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -61.859 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: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -791.335321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.335321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.195578 (E_RNA) where: Base-Base interactions energy: -574.743 where: short stacking energy: -229.351 Base-Backbone interact. energy: -0.601 local terms energy: -216.851504 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -65.881 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: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -735.449566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.449566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.819376 (E_RNA) where: Base-Base interactions energy: -550.531 where: short stacking energy: -221.677 Base-Backbone interact. energy: -0.885 local terms energy: -184.403118 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -56.129 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -759.036102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.036102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.670755 (E_RNA) where: Base-Base interactions energy: -538.964 where: short stacking energy: -222.336 Base-Backbone interact. energy: -0.541 local terms energy: -220.165991 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -656.089581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.089581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.324845 (E_RNA) where: Base-Base interactions energy: -487.148 where: short stacking energy: -189.676 Base-Backbone interact. energy: 0.253 local terms energy: -172.429421 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.369 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: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -864.465517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.465517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.759315 (E_RNA) where: Base-Base interactions energy: -620.878 where: short stacking energy: -252.318 Base-Backbone interact. energy: -0.092 local terms energy: -243.790177 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -74.806 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -849.075362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.075362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.195306 (E_RNA) where: Base-Base interactions energy: -610.666 where: short stacking energy: -241.446 Base-Backbone interact. energy: -0.426 local terms energy: -238.104082 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -68.459 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -825.223405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.223405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.745955 (E_RNA) where: Base-Base interactions energy: -587.673 where: short stacking energy: -241.109 Base-Backbone interact. energy: -0.314 local terms energy: -237.759224 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -68.299 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: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -821.087242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.087242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.469417 (E_RNA) where: Base-Base interactions energy: -584.250 where: short stacking energy: -242.144 Base-Backbone interact. energy: -0.133 local terms energy: -237.086742 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -71.736 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: 85 Temperature: 1.100000 Total energy: -788.382707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.382707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.640434 (E_RNA) where: Base-Base interactions energy: -559.024 where: short stacking energy: -218.579 Base-Backbone interact. energy: -0.184 local terms energy: -229.431994 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -799.149744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.149744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.437322 (E_RNA) where: Base-Base interactions energy: -576.275 where: short stacking energy: -242.146 Base-Backbone interact. energy: -1.184 local terms energy: -221.978535 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -69.685 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -787.680670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.680670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.179139 (E_RNA) where: Base-Base interactions energy: -564.379 where: short stacking energy: -231.011 Base-Backbone interact. energy: 0.667 local terms energy: -224.466461 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -65.535 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -742.619723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.619723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.852271 (E_RNA) where: Base-Base interactions energy: -542.391 where: short stacking energy: -209.111 Base-Backbone interact. energy: -1.669 local terms energy: -198.792388 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -743.241546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.241546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.778144 (E_RNA) where: Base-Base interactions energy: -528.166 where: short stacking energy: -210.908 Base-Backbone interact. energy: -0.224 local terms energy: -215.388606 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -65.207 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -638.233744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.233744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.954069 (E_RNA) where: Base-Base interactions energy: -476.801 where: short stacking energy: -182.643 Base-Backbone interact. energy: -1.015 local terms energy: -163.137565 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -865.781133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.781133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.186568 (E_RNA) where: Base-Base interactions energy: -622.246 where: short stacking energy: -261.486 Base-Backbone interact. energy: 1.363 local terms energy: -245.303603 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -71.742 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -861.104773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.104773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.840484 (E_RNA) where: Base-Base interactions energy: -612.161 where: short stacking energy: -250.206 Base-Backbone interact. energy: -0.485 local terms energy: -249.194739 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -71.387 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: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -830.112703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.112703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.471141 (E_RNA) where: Base-Base interactions energy: -590.609 where: short stacking energy: -253.458 Base-Backbone interact. energy: -0.173 local terms energy: -239.689923 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -71.837 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: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -822.631075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.631075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.791049 (E_RNA) where: Base-Base interactions energy: -592.791 where: short stacking energy: -242.159 Base-Backbone interact. energy: -1.158 local terms energy: -228.842265 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -69.057 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -807.728497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.728497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.072325 (E_RNA) where: Base-Base interactions energy: -583.310 where: short stacking energy: -229.476 Base-Backbone interact. energy: -0.172 local terms energy: -224.590251 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -70.495 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -781.658724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.658724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.187643 (E_RNA) where: Base-Base interactions energy: -568.357 where: short stacking energy: -219.755 Base-Backbone interact. energy: -0.785 local terms energy: -213.045563 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -770.218977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.218977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.696238 (E_RNA) where: Base-Base interactions energy: -563.821 where: short stacking energy: -218.707 Base-Backbone interact. energy: -1.024 local terms energy: -205.851242 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -63.353 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -749.729489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.729489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.505244 (E_RNA) where: Base-Base interactions energy: -537.734 where: short stacking energy: -215.724 Base-Backbone interact. energy: -1.336 local terms energy: -211.435750 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -58.470 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: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -741.493423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.493423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.282423 (E_RNA) where: Base-Base interactions energy: -535.418 where: short stacking energy: -213.195 Base-Backbone interact. energy: -0.468 local terms energy: -206.395812 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -62.362 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -643.978824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.978824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.806294 (E_RNA) where: Base-Base interactions energy: -455.290 where: short stacking energy: -180.784 Base-Backbone interact. energy: 0.138 local terms energy: -195.653957 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 6.827 (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: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -857.496484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.496484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.862635 (E_RNA) where: Base-Base interactions energy: -600.720 where: short stacking energy: -241.879 Base-Backbone interact. energy: -0.346 local terms energy: -256.796822 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -72.182 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -846.485450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.485450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.789627 (E_RNA) where: Base-Base interactions energy: -616.137 where: short stacking energy: -254.959 Base-Backbone interact. energy: -1.254 local terms energy: -229.398476 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -72.627 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: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -832.386898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.386898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.804852 (E_RNA) where: Base-Base interactions energy: -603.016 where: short stacking energy: -243.497 Base-Backbone interact. energy: -0.722 local terms energy: -229.066337 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -67.283 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: 87 Temperature: 1.050000 Total energy: -826.576192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.576192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.980071 (E_RNA) where: Base-Base interactions energy: -586.058 where: short stacking energy: -241.262 Base-Backbone interact. energy: -0.736 local terms energy: -240.185782 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -72.013 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: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -794.456614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.456614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.841536 (E_RNA) where: Base-Base interactions energy: -573.122 where: short stacking energy: -226.880 Base-Backbone interact. energy: -1.052 local terms energy: -220.667639 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -793.243800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.243800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.009954 (E_RNA) where: Base-Base interactions energy: -572.729 where: short stacking energy: -235.848 Base-Backbone interact. energy: -0.013 local terms energy: -221.267480 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -70.017 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -769.936728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.936728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.482658 (E_RNA) where: Base-Base interactions energy: -552.062 where: short stacking energy: -220.697 Base-Backbone interact. energy: -0.764 local terms energy: -217.656760 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -65.888 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -787.550773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.550773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.914022 (E_RNA) where: Base-Base interactions energy: -570.610 where: short stacking energy: -228.723 Base-Backbone interact. energy: 1.106 local terms energy: -218.410212 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -66.436 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -749.872436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.872436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.595808 (E_RNA) where: Base-Base interactions energy: -537.241 where: short stacking energy: -211.593 Base-Backbone interact. energy: -0.504 local terms energy: -212.850908 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -61.953 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: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -634.774249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.774249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.944818 (E_RNA) where: Base-Base interactions energy: -461.821 where: short stacking energy: -186.708 Base-Backbone interact. energy: -0.352 local terms energy: -176.771663 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -874.621720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.621720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.834413 (E_RNA) where: Base-Base interactions energy: -630.144 where: short stacking energy: -266.681 Base-Backbone interact. energy: -0.865 local terms energy: -243.825550 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -78.218 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -851.768524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.768524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.067223 (E_RNA) where: Base-Base interactions energy: -602.064 where: short stacking energy: -248.381 Base-Backbone interact. energy: -0.340 local terms energy: -249.663345 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -68.805 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -850.459479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.459479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.538578 (E_RNA) where: Base-Base interactions energy: -604.526 where: short stacking energy: -252.894 Base-Backbone interact. energy: -1.332 local terms energy: -244.680642 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -76.754 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -834.071991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.071991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.500115 (E_RNA) where: Base-Base interactions energy: -603.428 where: short stacking energy: -249.361 Base-Backbone interact. energy: -1.374 local terms energy: -229.699029 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -800.843691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.843691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.319671 (E_RNA) where: Base-Base interactions energy: -585.462 where: short stacking energy: -234.061 Base-Backbone interact. energy: -0.555 local terms energy: -215.303441 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -66.474 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -792.869665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.869665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.548363 (E_RNA) where: Base-Base interactions energy: -567.113 where: short stacking energy: -227.748 Base-Backbone interact. energy: 0.375 local terms energy: -226.810151 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -70.972 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -782.152242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.152242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.684336 (E_RNA) where: Base-Base interactions energy: -558.645 where: short stacking energy: -230.576 Base-Backbone interact. energy: -1.095 local terms energy: -222.944209 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -62.197 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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -784.017455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.017455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.558263 (E_RNA) where: Base-Base interactions energy: -552.102 where: short stacking energy: -221.418 Base-Backbone interact. energy: -0.415 local terms energy: -232.040903 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -62.598 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -756.169731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.169731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.913463 (E_RNA) where: Base-Base interactions energy: -546.730 where: short stacking energy: -219.349 Base-Backbone interact. energy: -1.709 local terms energy: -208.474717 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -60.290 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -635.647140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.647140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.275294 (E_RNA) where: Base-Base interactions energy: -467.650 where: short stacking energy: -176.236 Base-Backbone interact. energy: -0.133 local terms energy: -174.492171 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -874.171430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.171430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.438643 (E_RNA) where: Base-Base interactions energy: -629.762 where: short stacking energy: -257.006 Base-Backbone interact. energy: -1.252 local terms energy: -243.424211 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -73.944 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -854.401544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.401544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.696148 (E_RNA) where: Base-Base interactions energy: -611.685 where: short stacking energy: -254.345 Base-Backbone interact. energy: -1.318 local terms energy: -241.693386 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -70.683 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -847.666604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.666604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.000525 (E_RNA) where: Base-Base interactions energy: -598.472 where: short stacking energy: -253.130 Base-Backbone interact. energy: -0.831 local terms energy: -248.698037 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -70.237 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -805.884269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.884269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.244278 (E_RNA) where: Base-Base interactions energy: -583.117 where: short stacking energy: -236.252 Base-Backbone interact. energy: -2.349 local terms energy: -220.778625 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -68.002 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -803.527295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.527295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.793339 (E_RNA) where: Base-Base interactions energy: -586.189 where: short stacking energy: -243.848 Base-Backbone interact. energy: -0.581 local terms energy: -217.022897 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -67.445 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -801.410345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.410345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.746977 (E_RNA) where: Base-Base interactions energy: -581.209 where: short stacking energy: -223.708 Base-Backbone interact. energy: 0.214 local terms energy: -220.752382 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -63.159 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -777.394136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.394136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.921650 (E_RNA) where: Base-Base interactions energy: -567.182 where: short stacking energy: -238.483 Base-Backbone interact. energy: -0.459 local terms energy: -210.280291 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -69.925 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -755.860867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.860867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.132198 (E_RNA) where: Base-Base interactions energy: -551.577 where: short stacking energy: -226.987 Base-Backbone interact. energy: -0.393 local terms energy: -205.161727 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -67.049 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: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -758.541759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.541759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.144921 (E_RNA) where: Base-Base interactions energy: -552.379 where: short stacking energy: -217.345 Base-Backbone interact. energy: -1.009 local terms energy: -205.756276 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -69.218 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -631.247096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.247096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.922642 (E_RNA) where: Base-Base interactions energy: -457.421 where: short stacking energy: -169.366 Base-Backbone interact. energy: 0.133 local terms energy: -177.634664 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -869.645571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.645571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.949910 (E_RNA) where: Base-Base interactions energy: -620.513 where: short stacking energy: -263.174 Base-Backbone interact. energy: -0.708 local terms energy: -248.728482 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -74.128 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: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -868.561969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.561969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.891372 (E_RNA) where: Base-Base interactions energy: -614.129 where: short stacking energy: -247.604 Base-Backbone interact. energy: 0.043 local terms energy: -254.805367 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -73.180 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: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -831.258125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.258125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.891500 (E_RNA) where: Base-Base interactions energy: -596.053 where: short stacking energy: -246.935 Base-Backbone interact. energy: -1.424 local terms energy: -234.414379 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -827.056987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.056987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.355204 (E_RNA) where: Base-Base interactions energy: -587.388 where: short stacking energy: -244.570 Base-Backbone interact. energy: 0.393 local terms energy: -240.360697 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -73.073 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -796.865322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.865322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.588117 (E_RNA) where: Base-Base interactions energy: -568.739 where: short stacking energy: -233.727 Base-Backbone interact. energy: -2.444 local terms energy: -226.404781 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -72.554 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: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -796.104785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.104785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.058218 (E_RNA) where: Base-Base interactions energy: -564.148 where: short stacking energy: -218.947 Base-Backbone interact. energy: -1.209 local terms energy: -231.701577 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -67.616 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -762.425823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.425823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.726953 (E_RNA) where: Base-Base interactions energy: -559.854 where: short stacking energy: -233.251 Base-Backbone interact. energy: -0.022 local terms energy: -202.850846 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -63.522 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -755.773981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.773981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.550840 (E_RNA) where: Base-Base interactions energy: -554.741 where: short stacking energy: -217.286 Base-Backbone interact. energy: -0.429 local terms energy: -201.380940 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -60.068 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: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -764.459913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.459913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.026228 (E_RNA) where: Base-Base interactions energy: -564.895 where: short stacking energy: -233.309 Base-Backbone interact. energy: -0.663 local terms energy: -199.468960 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -673.333985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.333985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.574102 (E_RNA) where: Base-Base interactions energy: -482.521 where: short stacking energy: -193.156 Base-Backbone interact. energy: 2.917 local terms energy: -197.969152 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -872.544722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.544722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.913797 (E_RNA) where: Base-Base interactions energy: -620.905 where: short stacking energy: -263.702 Base-Backbone interact. energy: 0.436 local terms energy: -252.444258 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -74.636 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: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -843.304783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.304783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.670165 (E_RNA) where: Base-Base interactions energy: -604.136 where: short stacking energy: -237.185 Base-Backbone interact. energy: 0.433 local terms energy: -239.966381 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -68.867 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -835.338541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.338541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.819398 (E_RNA) where: Base-Base interactions energy: -595.520 where: short stacking energy: -245.962 Base-Backbone interact. energy: -1.986 local terms energy: -238.313601 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -69.306 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -846.611061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.611061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.095428 (E_RNA) where: Base-Base interactions energy: -600.418 where: short stacking energy: -252.917 Base-Backbone interact. energy: -0.062 local terms energy: -246.615350 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -72.295 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -797.139883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.139883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.235778 (E_RNA) where: Base-Base interactions energy: -571.154 where: short stacking energy: -226.390 Base-Backbone interact. energy: 0.156 local terms energy: -227.237546 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -68.965 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -797.383615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.383615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.910448 (E_RNA) where: Base-Base interactions energy: -569.398 where: short stacking energy: -223.102 Base-Backbone interact. energy: -0.549 local terms energy: -227.963981 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -68.919 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -777.899570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.899570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.894700 (E_RNA) where: Base-Base interactions energy: -551.239 where: short stacking energy: -227.962 Base-Backbone interact. energy: -1.852 local terms energy: -225.803287 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -69.282 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: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -763.554753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.554753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.014577 (E_RNA) where: Base-Base interactions energy: -546.814 where: short stacking energy: -215.375 Base-Backbone interact. energy: -0.021 local terms energy: -217.179622 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -749.807588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.807588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.385694 (E_RNA) where: Base-Base interactions energy: -546.345 where: short stacking energy: -223.636 Base-Backbone interact. energy: -0.469 local terms energy: -203.571344 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -668.620939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.620939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.937023 (E_RNA) where: Base-Base interactions energy: -494.843 where: short stacking energy: -180.995 Base-Backbone interact. energy: -0.033 local terms energy: -178.060579 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 4.316 (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: 92 Temperature: 0.900000 Total energy: -866.650175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.650175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.849936 (E_RNA) where: Base-Base interactions energy: -620.115 where: short stacking energy: -253.532 Base-Backbone interact. energy: -1.691 local terms energy: -245.044019 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -70.847 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: 92 Temperature: 0.950000 Total energy: -862.214921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.214921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.703135 (E_RNA) where: Base-Base interactions energy: -618.243 where: short stacking energy: -255.862 Base-Backbone interact. energy: 0.091 local terms energy: -244.550598 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -74.252 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: 92 Temperature: 1.000000 Total energy: -837.644205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.644205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.951745 (E_RNA) where: Base-Base interactions energy: -602.161 where: short stacking energy: -256.987 Base-Backbone interact. energy: -0.349 local terms energy: -235.442135 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -71.869 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: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -827.175199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.175199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.539936 (E_RNA) where: Base-Base interactions energy: -600.663 where: short stacking energy: -235.475 Base-Backbone interact. energy: 2.377 local terms energy: -229.254156 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -65.965 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -784.116849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.116849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.843878 (E_RNA) where: Base-Base interactions energy: -566.962 where: short stacking energy: -224.604 Base-Backbone interact. energy: -0.409 local terms energy: -217.472940 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -68.587 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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -795.346380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.346380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.960130 (E_RNA) where: Base-Base interactions energy: -575.173 where: short stacking energy: -236.709 Base-Backbone interact. energy: 0.074 local terms energy: -220.861678 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -68.034 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: 92 Temperature: 1.200000 Total energy: -794.593644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.593644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.774019 (E_RNA) where: Base-Base interactions energy: -575.672 where: short stacking energy: -236.216 Base-Backbone interact. energy: -0.310 local terms energy: -218.792113 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -67.496 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -775.037661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.037661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.324645 (E_RNA) where: Base-Base interactions energy: -568.863 where: short stacking energy: -223.631 Base-Backbone interact. energy: -0.204 local terms energy: -206.257889 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -63.162 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -747.301856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.301856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.259927 (E_RNA) where: Base-Base interactions energy: -548.931 where: short stacking energy: -224.674 Base-Backbone interact. energy: -0.160 local terms energy: -199.168797 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -67.284 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -667.216531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.216531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.141753 (E_RNA) where: Base-Base interactions energy: -493.796 where: short stacking energy: -196.628 Base-Backbone interact. energy: -0.289 local terms energy: -176.056249 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -43.764 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -867.657726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.657726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.037094 (E_RNA) where: Base-Base interactions energy: -613.078 where: short stacking energy: -261.439 Base-Backbone interact. energy: -2.350 local terms energy: -252.609289 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -75.196 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -840.690881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.690881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.055460 (E_RNA) where: Base-Base interactions energy: -591.009 where: short stacking energy: -244.881 Base-Backbone interact. energy: -1.177 local terms energy: -248.869980 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -68.439 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -835.889148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.889148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.206669 (E_RNA) where: Base-Base interactions energy: -604.711 where: short stacking energy: -232.018 Base-Backbone interact. energy: -0.393 local terms energy: -231.102196 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -66.918 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: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -821.106021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.106021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.481559 (E_RNA) where: Base-Base interactions energy: -594.117 where: short stacking energy: -239.618 Base-Backbone interact. energy: -0.432 local terms energy: -226.933003 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -68.929 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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -813.401422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.401422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.671186 (E_RNA) where: Base-Base interactions energy: -592.155 where: short stacking energy: -234.125 Base-Backbone interact. energy: -2.101 local terms energy: -219.414746 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -69.247 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: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -801.204717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.204717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.709852 (E_RNA) where: Base-Base interactions energy: -568.405 where: short stacking energy: -219.794 Base-Backbone interact. energy: -0.853 local terms energy: -232.451994 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -66.186 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -801.266457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.266457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.687741 (E_RNA) where: Base-Base interactions energy: -582.391 where: short stacking energy: -230.143 Base-Backbone interact. energy: -0.791 local terms energy: -218.505467 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -65.922 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -750.051459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.051459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.918515 (E_RNA) where: Base-Base interactions energy: -546.151 where: short stacking energy: -217.460 Base-Backbone interact. energy: 1.577 local terms energy: -206.344942 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -59.113 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -754.352684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.352684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.866578 (E_RNA) where: Base-Base interactions energy: -550.678 where: short stacking energy: -224.598 Base-Backbone interact. energy: -1.205 local terms energy: -202.983859 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -71.116 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: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -706.691937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.691937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.732151 (E_RNA) where: Base-Base interactions energy: -515.328 where: short stacking energy: -208.412 Base-Backbone interact. energy: 7.620 local terms energy: -200.024111 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -64.273 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -861.998606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.998606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.387984 (E_RNA) where: Base-Base interactions energy: -619.883 where: short stacking energy: -255.380 Base-Backbone interact. energy: -0.504 local terms energy: -242.001042 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -73.193 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -852.429455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.429455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.634604 (E_RNA) where: Base-Base interactions energy: -611.513 where: short stacking energy: -263.277 Base-Backbone interact. energy: -1.073 local terms energy: -240.048239 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -72.277 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -841.444327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.444327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.833049 (E_RNA) where: Base-Base interactions energy: -605.246 where: short stacking energy: -243.294 Base-Backbone interact. energy: -0.930 local terms energy: -235.656812 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -814.146607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.146607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.441082 (E_RNA) where: Base-Base interactions energy: -583.962 where: short stacking energy: -237.599 Base-Backbone interact. energy: -0.065 local terms energy: -230.413912 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -829.688745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.688745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.502733 (E_RNA) where: Base-Base interactions energy: -603.738 where: short stacking energy: -246.571 Base-Backbone interact. energy: -0.208 local terms energy: -226.557071 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -70.646 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: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -813.084819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.084819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.952360 (E_RNA) where: Base-Base interactions energy: -590.979 where: short stacking energy: -233.358 Base-Backbone interact. energy: -0.991 local terms energy: -221.982249 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -66.983 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -772.717494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.717494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.068263 (E_RNA) where: Base-Base interactions energy: -567.107 where: short stacking energy: -219.704 Base-Backbone interact. energy: -1.264 local terms energy: -204.697259 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -748.239407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.239407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.696848 (E_RNA) where: Base-Base interactions energy: -550.088 where: short stacking energy: -214.733 Base-Backbone interact. energy: 0.751 local terms energy: -199.359579 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -751.016073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.016073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.392391 (E_RNA) where: Base-Base interactions energy: -552.144 where: short stacking energy: -215.077 Base-Backbone interact. energy: -1.656 local terms energy: -197.592323 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -61.318 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -697.416857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.416857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.031465 (E_RNA) where: Base-Base interactions energy: -501.737 where: short stacking energy: -197.698 Base-Backbone interact. energy: -1.081 local terms energy: -195.213331 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.585 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -873.650690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.650690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.178455 (E_RNA) where: Base-Base interactions energy: -618.179 where: short stacking energy: -261.837 Base-Backbone interact. energy: -2.886 local terms energy: -253.112675 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -75.562 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -844.923634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.923634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.062275 (E_RNA) where: Base-Base interactions energy: -606.198 where: short stacking energy: -257.724 Base-Backbone interact. energy: -0.008 local terms energy: -238.857166 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -73.511 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -838.339829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.339829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.492650 (E_RNA) where: Base-Base interactions energy: -599.321 where: short stacking energy: -243.203 Base-Backbone interact. energy: -0.287 local terms energy: -238.884760 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -68.994 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: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -834.099307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.099307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.537303 (E_RNA) where: Base-Base interactions energy: -592.301 where: short stacking energy: -245.229 Base-Backbone interact. energy: -0.354 local terms energy: -241.881789 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -70.248 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -798.821233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.821233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.019077 (E_RNA) where: Base-Base interactions energy: -580.096 where: short stacking energy: -232.570 Base-Backbone interact. energy: -0.423 local terms energy: -218.499969 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -798.715230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.715230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.006973 (E_RNA) where: Base-Base interactions energy: -578.102 where: short stacking energy: -240.501 Base-Backbone interact. energy: -1.156 local terms energy: -219.749290 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -70.354 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -770.152240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.152240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.471256 (E_RNA) where: Base-Base interactions energy: -563.784 where: short stacking energy: -223.778 Base-Backbone interact. energy: 0.677 local terms energy: -207.363902 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -64.233 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -765.765555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.765555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.649615 (E_RNA) where: Base-Base interactions energy: -554.897 where: short stacking energy: -227.056 Base-Backbone interact. energy: -0.547 local terms energy: -211.205909 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -69.906 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: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -744.106508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.106508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.421540 (E_RNA) where: Base-Base interactions energy: -545.468 where: short stacking energy: -230.204 Base-Backbone interact. energy: 0.014 local terms energy: -199.967930 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -61.311 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: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -723.070853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.070853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.670825 (E_RNA) where: Base-Base interactions energy: -534.976 where: short stacking energy: -221.139 Base-Backbone interact. energy: 0.617 local terms energy: -190.311686 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -865.103082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.103082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.179080 (E_RNA) where: Base-Base interactions energy: -616.727 where: short stacking energy: -255.771 Base-Backbone interact. energy: -2.199 local terms energy: -246.253369 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -70.625 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -847.745287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.745287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.486417 (E_RNA) where: Base-Base interactions energy: -614.155 where: short stacking energy: -240.840 Base-Backbone interact. energy: -0.112 local terms energy: -234.219338 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -72.009 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -841.473281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.473281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.636320 (E_RNA) where: Base-Base interactions energy: -599.763 where: short stacking energy: -250.522 Base-Backbone interact. energy: -1.163 local terms energy: -240.710172 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -75.667 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -823.349025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.349025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.811608 (E_RNA) where: Base-Base interactions energy: -594.845 where: short stacking energy: -233.807 Base-Backbone interact. energy: -1.038 local terms energy: -227.928460 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -73.414 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: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -807.437135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.437135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.891670 (E_RNA) where: Base-Base interactions energy: -576.000 where: short stacking energy: -239.202 Base-Backbone interact. energy: -0.674 local terms energy: -231.216826 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -805.974023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.974023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.271449 (E_RNA) where: Base-Base interactions energy: -579.245 where: short stacking energy: -238.716 Base-Backbone interact. energy: -0.017 local terms energy: -227.009162 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -72.577 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -772.621753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.621753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.074568 (E_RNA) where: Base-Base interactions energy: -561.949 where: short stacking energy: -220.513 Base-Backbone interact. energy: -1.429 local terms energy: -209.696327 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -66.077 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -764.997452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.997452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.475909 (E_RNA) where: Base-Base interactions energy: -553.879 where: short stacking energy: -228.812 Base-Backbone interact. energy: -1.090 local terms energy: -210.507617 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -63.829 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -749.565760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.565760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.702678 (E_RNA) where: Base-Base interactions energy: -538.696 where: short stacking energy: -217.789 Base-Backbone interact. energy: 2.417 local terms energy: -214.423800 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -59.655 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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -733.473265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.473265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.987048 (E_RNA) where: Base-Base interactions energy: -536.796 where: short stacking energy: -212.408 Base-Backbone interact. energy: -0.330 local terms energy: -196.861340 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -860.690412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.690412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.849895 (E_RNA) where: Base-Base interactions energy: -622.026 where: short stacking energy: -255.057 Base-Backbone interact. energy: -1.375 local terms energy: -237.448431 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -69.794 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -849.398584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.398584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.019628 (E_RNA) where: Base-Base interactions energy: -604.844 where: short stacking energy: -249.197 Base-Backbone interact. energy: -0.546 local terms energy: -244.629165 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -73.656 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: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -851.107663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.107663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.175327 (E_RNA) where: Base-Base interactions energy: -601.172 where: short stacking energy: -246.970 Base-Backbone interact. energy: -0.237 local terms energy: -250.766950 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -73.889 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: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -819.907224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.907224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.040699 (E_RNA) where: Base-Base interactions energy: -582.831 where: short stacking energy: -238.906 Base-Backbone interact. energy: -0.665 local terms energy: -236.544538 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -69.676 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -799.073459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.073459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.472067 (E_RNA) where: Base-Base interactions energy: -580.184 where: short stacking energy: -230.417 Base-Backbone interact. energy: -1.310 local terms energy: -217.977791 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -61.898 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -788.608911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.608911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.463055 (E_RNA) where: Base-Base interactions energy: -555.403 where: short stacking energy: -232.818 Base-Backbone interact. energy: -0.473 local terms energy: -233.586769 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -60.341 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: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -769.697011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.697011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.968815 (E_RNA) where: Base-Base interactions energy: -562.117 where: short stacking energy: -229.597 Base-Backbone interact. energy: 0.036 local terms energy: -207.887479 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -63.504 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -788.393366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.393366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.765602 (E_RNA) where: Base-Base interactions energy: -571.202 where: short stacking energy: -238.340 Base-Backbone interact. energy: -0.171 local terms energy: -217.393229 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -743.010333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.010333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.850426 (E_RNA) where: Base-Base interactions energy: -540.531 where: short stacking energy: -214.317 Base-Backbone interact. energy: -0.109 local terms energy: -203.210783 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -727.392794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.392794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.014570 (E_RNA) where: Base-Base interactions energy: -532.885 where: short stacking energy: -209.658 Base-Backbone interact. energy: -0.858 local terms energy: -194.270735 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -870.444984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.444984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.651538 (E_RNA) where: Base-Base interactions energy: -619.736 where: short stacking energy: -242.397 Base-Backbone interact. energy: -1.129 local terms energy: -249.786915 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -68.800 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: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -859.401425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.401425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.248797 (E_RNA) where: Base-Base interactions energy: -614.201 where: short stacking energy: -264.483 Base-Backbone interact. energy: 1.069 local terms energy: -247.117515 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -74.846 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -843.983385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.983385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.316266 (E_RNA) where: Base-Base interactions energy: -601.663 where: short stacking energy: -254.570 Base-Backbone interact. energy: -0.087 local terms energy: -242.566457 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -75.290 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -839.284229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.284229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.079316 (E_RNA) where: Base-Base interactions energy: -603.861 where: short stacking energy: -257.103 Base-Backbone interact. energy: 1.060 local terms energy: -237.278483 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -69.485 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -793.315707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.315707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.537845 (E_RNA) where: Base-Base interactions energy: -573.322 where: short stacking energy: -227.020 Base-Backbone interact. energy: 1.445 local terms energy: -221.661277 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -59.720 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: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -777.668250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.668250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.221473 (E_RNA) where: Base-Base interactions energy: -562.627 where: short stacking energy: -222.910 Base-Backbone interact. energy: -0.659 local terms energy: -214.935664 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -61.650 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -781.484475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.484475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.822689 (E_RNA) where: Base-Base interactions energy: -549.152 where: short stacking energy: -209.435 Base-Backbone interact. energy: -1.556 local terms energy: -231.114182 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -68.466 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -751.822709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.822709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.575231 (E_RNA) where: Base-Base interactions energy: -541.100 where: short stacking energy: -219.995 Base-Backbone interact. energy: -1.002 local terms energy: -210.473016 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -62.872 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: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -706.693794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.693794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.625321 (E_RNA) where: Base-Base interactions energy: -519.024 where: short stacking energy: -199.446 Base-Backbone interact. energy: 0.043 local terms energy: -188.643517 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -57.046 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -741.602766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.602766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.450407 (E_RNA) where: Base-Base interactions energy: -533.464 where: short stacking energy: -211.839 Base-Backbone interact. energy: -0.012 local terms energy: -208.973729 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -889.839102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.839102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.952801 (E_RNA) where: Base-Base interactions energy: -629.737 where: short stacking energy: -248.075 Base-Backbone interact. energy: -0.913 local terms energy: -259.302055 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -862.484356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.484356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.954858 (E_RNA) where: Base-Base interactions energy: -617.855 where: short stacking energy: -260.647 Base-Backbone interact. energy: 0.254 local terms energy: -245.353279 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -70.993 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: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -849.623905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.623905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.281262 (E_RNA) where: Base-Base interactions energy: -602.831 where: short stacking energy: -255.003 Base-Backbone interact. energy: -1.117 local terms energy: -246.333748 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -73.202 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -817.871802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.871802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.045546 (E_RNA) where: Base-Base interactions energy: -587.787 where: short stacking energy: -231.909 Base-Backbone interact. energy: -0.140 local terms energy: -230.118329 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -70.745 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: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -788.928718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.928718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.165177 (E_RNA) where: Base-Base interactions energy: -568.425 where: short stacking energy: -214.267 Base-Backbone interact. energy: -2.175 local terms energy: -218.564269 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -64.906 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -783.718149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.718149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.830219 (E_RNA) where: Base-Base interactions energy: -568.582 where: short stacking energy: -232.056 Base-Backbone interact. energy: -0.907 local terms energy: -214.340742 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -770.365298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.365298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.347975 (E_RNA) where: Base-Base interactions energy: -564.121 where: short stacking energy: -233.315 Base-Backbone interact. energy: -0.579 local terms energy: -206.648010 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -65.938 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: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -757.011075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.011075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.582759 (E_RNA) where: Base-Base interactions energy: -551.931 where: short stacking energy: -217.259 Base-Backbone interact. energy: 1.723 local terms energy: -207.375445 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -61.646 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: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -775.276588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.276588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.002731 (E_RNA) where: Base-Base interactions energy: -546.376 where: short stacking energy: -216.918 Base-Backbone interact. energy: -0.590 local terms energy: -229.036673 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -724.418106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.418106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.777134 (E_RNA) where: Base-Base interactions energy: -521.250 where: short stacking energy: -206.400 Base-Backbone interact. energy: -0.986 local terms energy: -202.541022 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -62.590 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -871.752527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.752527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.947238 (E_RNA) where: Base-Base interactions energy: -612.319 where: short stacking energy: -254.614 Base-Backbone interact. energy: -0.972 local terms energy: -258.655814 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -858.859586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.859586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.481176 (E_RNA) where: Base-Base interactions energy: -612.265 where: short stacking energy: -249.910 Base-Backbone interact. energy: -1.192 local terms energy: -246.024071 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -70.975 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: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -855.209124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.209124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.491864 (E_RNA) where: Base-Base interactions energy: -613.356 where: short stacking energy: -264.224 Base-Backbone interact. energy: -0.255 local terms energy: -241.880445 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -75.217 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -824.546722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.546722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.033216 (E_RNA) where: Base-Base interactions energy: -595.841 where: short stacking energy: -239.204 Base-Backbone interact. energy: -0.166 local terms energy: -229.026431 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -66.697 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -824.377950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.377950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.574914 (E_RNA) where: Base-Base interactions energy: -599.398 where: short stacking energy: -241.805 Base-Backbone interact. energy: 1.681 local terms energy: -226.857863 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -69.987 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -781.672640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.672640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.262721 (E_RNA) where: Base-Base interactions energy: -558.783 where: short stacking energy: -220.267 Base-Backbone interact. energy: -0.307 local terms energy: -223.172281 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -62.836 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -782.152954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.152954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.669619 (E_RNA) where: Base-Base interactions energy: -570.139 where: short stacking energy: -238.055 Base-Backbone interact. energy: -0.283 local terms energy: -212.247563 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -64.741 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -782.137063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.137063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.885277 (E_RNA) where: Base-Base interactions energy: -556.564 where: short stacking energy: -228.413 Base-Backbone interact. energy: -0.036 local terms energy: -226.284678 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -743.041774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.041774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.804476 (E_RNA) where: Base-Base interactions energy: -531.393 where: short stacking energy: -213.004 Base-Backbone interact. energy: 0.287 local terms energy: -212.699295 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -60.400 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -726.167256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.167256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.690785 (E_RNA) where: Base-Base interactions energy: -536.726 where: short stacking energy: -214.469 Base-Backbone interact. energy: -0.121 local terms energy: -190.844263 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -60.434 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: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -872.550430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.550430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.853481 (E_RNA) where: Base-Base interactions energy: -620.440 where: short stacking energy: -244.792 Base-Backbone interact. energy: -1.248 local terms energy: -251.165368 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -70.232 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -862.884176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.884176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.276884 (E_RNA) where: Base-Base interactions energy: -610.616 where: short stacking energy: -259.937 Base-Backbone interact. energy: -1.051 local terms energy: -251.610098 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -848.695305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.695305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.105941 (E_RNA) where: Base-Base interactions energy: -605.206 where: short stacking energy: -244.849 Base-Backbone interact. energy: 0.858 local terms energy: -244.758522 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -70.729 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -819.233875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.233875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.893210 (E_RNA) where: Base-Base interactions energy: -587.137 where: short stacking energy: -237.906 Base-Backbone interact. energy: -0.737 local terms energy: -232.019448 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -71.249 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: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -809.911997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.911997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.511121 (E_RNA) where: Base-Base interactions energy: -579.176 where: short stacking energy: -229.579 Base-Backbone interact. energy: -1.981 local terms energy: -229.353883 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -767.086317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.086317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.630558 (E_RNA) where: Base-Base interactions energy: -553.377 where: short stacking energy: -219.498 Base-Backbone interact. energy: -0.456 local terms energy: -213.797368 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -62.098 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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -772.476524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.476524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.879910 (E_RNA) where: Base-Base interactions energy: -550.581 where: short stacking energy: -217.930 Base-Backbone interact. energy: -0.693 local terms energy: -221.606097 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -779.587037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.587037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.264426 (E_RNA) where: Base-Base interactions energy: -566.204 where: short stacking energy: -237.035 Base-Backbone interact. energy: -0.099 local terms energy: -213.962163 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -65.594 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: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -745.420616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.420616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.409169 (E_RNA) where: Base-Base interactions energy: -532.420 where: short stacking energy: -210.550 Base-Backbone interact. energy: -0.349 local terms energy: -213.640128 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -63.467 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -754.068885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.068885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.501618 (E_RNA) where: Base-Base interactions energy: -549.815 where: short stacking energy: -222.211 Base-Backbone interact. energy: -0.241 local terms energy: -204.445629 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -877.967383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.967383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.104467 (E_RNA) where: Base-Base interactions energy: -631.610 where: short stacking energy: -247.288 Base-Backbone interact. energy: -0.637 local terms energy: -245.857591 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -68.048 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -851.486754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.486754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.581289 (E_RNA) where: Base-Base interactions energy: -611.616 where: short stacking energy: -249.989 Base-Backbone interact. energy: -1.142 local terms energy: -238.822696 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -72.217 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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -839.437296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.437296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.819631 (E_RNA) where: Base-Base interactions energy: -602.064 where: short stacking energy: -252.561 Base-Backbone interact. energy: -1.034 local terms energy: -236.721946 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -70.212 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -825.188601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.188601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.779968 (E_RNA) where: Base-Base interactions energy: -589.190 where: short stacking energy: -249.136 Base-Backbone interact. energy: -0.772 local terms energy: -235.817653 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -70.962 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -803.780505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.780505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.643951 (E_RNA) where: Base-Base interactions energy: -572.251 where: short stacking energy: -226.171 Base-Backbone interact. energy: -1.331 local terms energy: -231.061922 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -65.579 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -788.833715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.833715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.694031 (E_RNA) where: Base-Base interactions energy: -570.188 where: short stacking energy: -234.420 Base-Backbone interact. energy: -1.072 local terms energy: -218.434069 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -64.988 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -757.895033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.895033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.397139 (E_RNA) where: Base-Base interactions energy: -566.797 where: short stacking energy: -236.625 Base-Backbone interact. energy: -1.838 local terms energy: -189.762736 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -66.762 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -773.606972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.606972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.718153 (E_RNA) where: Base-Base interactions energy: -553.352 where: short stacking energy: -234.188 Base-Backbone interact. energy: -1.413 local terms energy: -219.953092 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -71.834 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: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -748.051119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.051119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.875015 (E_RNA) where: Base-Base interactions energy: -548.464 where: short stacking energy: -217.986 Base-Backbone interact. energy: 1.647 local terms energy: -202.057557 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -738.714863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.714863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.179724 (E_RNA) where: Base-Base interactions energy: -530.573 where: short stacking energy: -206.061 Base-Backbone interact. energy: 1.337 local terms energy: -209.942895 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -56.493 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -872.293892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.293892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.564386 (E_RNA) where: Base-Base interactions energy: -629.008 where: short stacking energy: -244.031 Base-Backbone interact. energy: -1.242 local terms energy: -242.314815 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -842.853239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.853239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.597429 (E_RNA) where: Base-Base interactions energy: -595.525 where: short stacking energy: -249.621 Base-Backbone interact. energy: -0.247 local terms energy: -247.824918 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -73.579 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: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -839.385512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.385512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.624790 (E_RNA) where: Base-Base interactions energy: -610.694 where: short stacking energy: -246.415 Base-Backbone interact. energy: -0.588 local terms energy: -228.342221 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -69.502 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -819.825765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.825765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.329840 (E_RNA) where: Base-Base interactions energy: -600.432 where: short stacking energy: -243.565 Base-Backbone interact. energy: -0.506 local terms energy: -219.392337 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -67.229 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: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -823.158265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.158265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.645823 (E_RNA) where: Base-Base interactions energy: -590.405 where: short stacking energy: -239.780 Base-Backbone interact. energy: -0.467 local terms energy: -232.773732 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -71.343 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: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -803.763807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.763807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.351673 (E_RNA) where: Base-Base interactions energy: -580.952 where: short stacking energy: -237.822 Base-Backbone interact. energy: 0.049 local terms energy: -223.448326 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -70.631 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -777.601680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.601680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.068062 (E_RNA) where: Base-Base interactions energy: -560.207 where: short stacking energy: -222.827 Base-Backbone interact. energy: -0.507 local terms energy: -217.353727 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -763.600923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.600923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.629892 (E_RNA) where: Base-Base interactions energy: -555.846 where: short stacking energy: -218.843 Base-Backbone interact. energy: -0.743 local terms energy: -208.040868 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -62.336 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -735.121359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.121359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.530265 (E_RNA) where: Base-Base interactions energy: -537.945 where: short stacking energy: -199.340 Base-Backbone interact. energy: -1.356 local terms energy: -196.229148 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -61.148 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -745.181327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.181327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.857589 (E_RNA) where: Base-Base interactions energy: -546.252 where: short stacking energy: -219.590 Base-Backbone interact. energy: 2.790 local terms energy: -202.395683 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -63.542 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: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -868.562620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.562620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.034912 (E_RNA) where: Base-Base interactions energy: -630.154 where: short stacking energy: -257.346 Base-Backbone interact. energy: -0.255 local terms energy: -238.625384 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -76.635 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: 104 Temperature: 0.950000 Total energy: -857.401010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.401010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.167203 (E_RNA) where: Base-Base interactions energy: -613.538 where: short stacking energy: -246.986 Base-Backbone interact. energy: -0.715 local terms energy: -243.914059 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -71.064 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: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -834.947146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.947146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.455966 (E_RNA) where: Base-Base interactions energy: -602.860 where: short stacking energy: -249.127 Base-Backbone interact. energy: -0.020 local terms energy: -232.575454 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -73.035 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -829.436306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.436306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.785404 (E_RNA) where: Base-Base interactions energy: -601.789 where: short stacking energy: -248.602 Base-Backbone interact. energy: -0.113 local terms energy: -227.882795 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -66.444 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -815.284794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.284794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.435000 (E_RNA) where: Base-Base interactions energy: -587.086 where: short stacking energy: -237.412 Base-Backbone interact. energy: -0.945 local terms energy: -227.404150 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -70.603 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -798.131047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.131047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.759993 (E_RNA) where: Base-Base interactions energy: -574.780 where: short stacking energy: -233.937 Base-Backbone interact. energy: -0.128 local terms energy: -223.851205 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -71.738 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -772.152761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.152761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.645502 (E_RNA) where: Base-Base interactions energy: -549.001 where: short stacking energy: -214.126 Base-Backbone interact. energy: -0.210 local terms energy: -223.435125 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -65.814 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: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -771.159312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.159312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.929619 (E_RNA) where: Base-Base interactions energy: -554.341 where: short stacking energy: -222.457 Base-Backbone interact. energy: -1.946 local terms energy: -215.642573 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -61.045 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: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -727.841302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.841302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.674834 (E_RNA) where: Base-Base interactions energy: -525.539 where: short stacking energy: -202.718 Base-Backbone interact. energy: -0.888 local terms energy: -202.247881 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -748.459182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.459182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.709099 (E_RNA) where: Base-Base interactions energy: -557.776 where: short stacking energy: -224.329 Base-Backbone interact. energy: 1.502 local terms energy: -192.434328 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -65.811 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -882.204723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.204723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.539107 (E_RNA) where: Base-Base interactions energy: -614.048 where: short stacking energy: -261.122 Base-Backbone interact. energy: -1.040 local terms energy: -267.451078 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -78.025 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -857.367932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.367932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.069851 (E_RNA) where: Base-Base interactions energy: -609.252 where: short stacking energy: -256.325 Base-Backbone interact. energy: -1.337 local terms energy: -247.480343 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -67.363 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: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -838.567112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.567112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.864951 (E_RNA) where: Base-Base interactions energy: -609.286 where: short stacking energy: -233.981 Base-Backbone interact. energy: -0.645 local terms energy: -228.933782 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -69.691 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -819.462351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.462351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.521469 (E_RNA) where: Base-Base interactions energy: -580.934 where: short stacking energy: -245.744 Base-Backbone interact. energy: -0.498 local terms energy: -239.090217 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -71.659 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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -811.503640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.503640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.805228 (E_RNA) where: Base-Base interactions energy: -584.085 where: short stacking energy: -230.429 Base-Backbone interact. energy: -1.690 local terms energy: -226.030495 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -66.517 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -794.844993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.844993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.336200 (E_RNA) where: Base-Base interactions energy: -581.378 where: short stacking energy: -242.800 Base-Backbone interact. energy: -0.550 local terms energy: -213.408385 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -70.790 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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -781.386606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.386606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.697854 (E_RNA) where: Base-Base interactions energy: -568.020 where: short stacking energy: -224.246 Base-Backbone interact. energy: 0.946 local terms energy: -214.624175 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -60.470 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: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -771.551187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.551187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.159925 (E_RNA) where: Base-Base interactions energy: -560.001 where: short stacking energy: -223.780 Base-Backbone interact. energy: 2.066 local terms energy: -214.225129 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -56.077 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: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -734.069239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.069239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.625702 (E_RNA) where: Base-Base interactions energy: -544.442 where: short stacking energy: -214.550 Base-Backbone interact. energy: -1.026 local terms energy: -189.158129 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -53.639 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: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -725.750397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.750397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.590676 (E_RNA) where: Base-Base interactions energy: -526.033 where: short stacking energy: -205.274 Base-Backbone interact. energy: -0.775 local terms energy: -199.782794 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -58.311 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: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -865.075487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.075487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.469200 (E_RNA) where: Base-Base interactions energy: -623.936 where: short stacking energy: -248.029 Base-Backbone interact. energy: -0.972 local terms energy: -240.561409 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -74.786 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -856.819162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.819162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.054565 (E_RNA) where: Base-Base interactions energy: -611.723 where: short stacking energy: -244.368 Base-Backbone interact. energy: -0.695 local terms energy: -244.636779 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -73.528 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -836.564565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.564565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.927203 (E_RNA) where: Base-Base interactions energy: -593.603 where: short stacking energy: -251.778 Base-Backbone interact. energy: -0.674 local terms energy: -242.650442 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -66.305 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -832.877469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.877469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.356967 (E_RNA) where: Base-Base interactions energy: -593.438 where: short stacking energy: -247.367 Base-Backbone interact. energy: 0.862 local terms energy: -240.780584 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -72.888 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -816.566528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.566528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.383179 (E_RNA) where: Base-Base interactions energy: -585.077 where: short stacking energy: -231.097 Base-Backbone interact. energy: -0.692 local terms energy: -231.614813 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -794.292510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.292510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.480302 (E_RNA) where: Base-Base interactions energy: -592.414 where: short stacking energy: -238.208 Base-Backbone interact. energy: -0.499 local terms energy: -201.567410 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -67.228 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -766.093704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.093704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.270697 (E_RNA) where: Base-Base interactions energy: -555.457 where: short stacking energy: -223.952 Base-Backbone interact. energy: -0.082 local terms energy: -211.731228 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -67.826 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: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -770.356020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.356020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.628210 (E_RNA) where: Base-Base interactions energy: -554.040 where: short stacking energy: -224.825 Base-Backbone interact. energy: -0.432 local terms energy: -216.156874 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -61.320 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -738.712845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.712845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.694372 (E_RNA) where: Base-Base interactions energy: -536.624 where: short stacking energy: -211.668 Base-Backbone interact. energy: -0.709 local terms energy: -202.360820 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -60.089 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -737.487979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.487979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.151050 (E_RNA) where: Base-Base interactions energy: -547.426 where: short stacking energy: -217.201 Base-Backbone interact. energy: -0.041 local terms energy: -190.683503 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -66.192 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: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -858.355518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.355518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.687441 (E_RNA) where: Base-Base interactions energy: -620.768 where: short stacking energy: -257.366 Base-Backbone interact. energy: -1.055 local terms energy: -236.864518 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -843.671164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.671164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.827523 (E_RNA) where: Base-Base interactions energy: -597.416 where: short stacking energy: -248.754 Base-Backbone interact. energy: -1.093 local terms energy: -245.318433 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -67.988 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -852.716408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.716408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.411795 (E_RNA) where: Base-Base interactions energy: -608.093 where: short stacking energy: -242.190 Base-Backbone interact. energy: -1.530 local terms energy: -243.788881 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -71.535 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: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -825.120737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.120737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.435933 (E_RNA) where: Base-Base interactions energy: -586.392 where: short stacking energy: -248.222 Base-Backbone interact. energy: 0.363 local terms energy: -239.406637 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -72.182 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -815.583843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.583843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.244801 (E_RNA) where: Base-Base interactions energy: -589.514 where: short stacking energy: -241.589 Base-Backbone interact. energy: -0.474 local terms energy: -226.256759 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -65.942 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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -778.570119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.570119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.693471 (E_RNA) where: Base-Base interactions energy: -556.552 where: short stacking energy: -225.016 Base-Backbone interact. energy: -1.221 local terms energy: -221.920683 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -782.614711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.614711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.937963 (E_RNA) where: Base-Base interactions energy: -569.832 where: short stacking energy: -227.803 Base-Backbone interact. energy: 0.196 local terms energy: -213.301428 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -61.671 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -771.256355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.256355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.767885 (E_RNA) where: Base-Base interactions energy: -554.628 where: short stacking energy: -215.375 Base-Backbone interact. energy: -0.718 local terms energy: -216.422556 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -59.592 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -740.842023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.842023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.012437 (E_RNA) where: Base-Base interactions energy: -519.986 where: short stacking energy: -198.126 Base-Backbone interact. energy: -0.857 local terms energy: -221.169337 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -745.380991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.380991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.808276 (E_RNA) where: Base-Base interactions energy: -554.157 where: short stacking energy: -219.288 Base-Backbone interact. energy: -0.579 local terms energy: -191.071734 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -65.891 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -875.869073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.869073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.491906 (E_RNA) where: Base-Base interactions energy: -631.947 where: short stacking energy: -256.156 Base-Backbone interact. energy: 0.750 local terms energy: -245.294948 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -866.870808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.870808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.313630 (E_RNA) where: Base-Base interactions energy: -633.414 where: short stacking energy: -263.738 Base-Backbone interact. energy: -0.599 local terms energy: -233.301211 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -73.690 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -844.239848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.239848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.434173 (E_RNA) where: Base-Base interactions energy: -602.435 where: short stacking energy: -250.610 Base-Backbone interact. energy: -1.129 local terms energy: -240.870156 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -68.217 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -819.753839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.753839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.713192 (E_RNA) where: Base-Base interactions energy: -587.829 where: short stacking energy: -244.514 Base-Backbone interact. energy: -0.032 local terms energy: -232.852726 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -69.715 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -795.019966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.019966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.420392 (E_RNA) where: Base-Base interactions energy: -574.249 where: short stacking energy: -223.393 Base-Backbone interact. energy: -0.475 local terms energy: -220.696648 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -785.155709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.155709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.204173 (E_RNA) where: Base-Base interactions energy: -566.990 where: short stacking energy: -225.684 Base-Backbone interact. energy: -0.057 local terms energy: -219.156483 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -70.007 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: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -774.664930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.664930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.346186 (E_RNA) where: Base-Base interactions energy: -560.765 where: short stacking energy: -233.988 Base-Backbone interact. energy: -0.356 local terms energy: -214.224949 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -65.535 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -779.285976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.285976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.680665 (E_RNA) where: Base-Base interactions energy: -565.707 where: short stacking energy: -224.324 Base-Backbone interact. energy: -0.084 local terms energy: -213.889262 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -67.165 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: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -747.174848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.174848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.997918 (E_RNA) where: Base-Base interactions energy: -535.946 where: short stacking energy: -211.230 Base-Backbone interact. energy: -0.049 local terms energy: -212.002560 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -62.266 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -775.414783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.414783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.941254 (E_RNA) where: Base-Base interactions energy: -556.665 where: short stacking energy: -230.226 Base-Backbone interact. energy: -1.188 local terms energy: -218.089109 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -65.437 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -877.865993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.865993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.076109 (E_RNA) where: Base-Base interactions energy: -622.909 where: short stacking energy: -250.671 Base-Backbone interact. energy: -0.935 local terms energy: -254.232351 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -73.463 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -850.595859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.595859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.821934 (E_RNA) where: Base-Base interactions energy: -609.110 where: short stacking energy: -247.597 Base-Backbone interact. energy: -0.569 local terms energy: -241.142892 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -68.419 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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -855.480939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.480939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.885528 (E_RNA) where: Base-Base interactions energy: -617.672 where: short stacking energy: -251.439 Base-Backbone interact. energy: -1.604 local terms energy: -236.609172 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -811.663584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.663584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.892365 (E_RNA) where: Base-Base interactions energy: -583.517 where: short stacking energy: -234.593 Base-Backbone interact. energy: -0.730 local terms energy: -227.644755 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -64.137 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -822.802259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.802259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.184475 (E_RNA) where: Base-Base interactions energy: -591.594 where: short stacking energy: -231.825 Base-Backbone interact. energy: -0.373 local terms energy: -231.218042 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -71.250 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -793.590327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.590327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.323415 (E_RNA) where: Base-Base interactions energy: -579.680 where: short stacking energy: -246.200 Base-Backbone interact. energy: -0.579 local terms energy: -214.065051 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -67.301 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -770.344720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.344720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.486003 (E_RNA) where: Base-Base interactions energy: -550.278 where: short stacking energy: -232.504 Base-Backbone interact. energy: 0.032 local terms energy: -221.239716 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -67.481 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: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -763.077975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.077975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.720354 (E_RNA) where: Base-Base interactions energy: -560.875 where: short stacking energy: -232.357 Base-Backbone interact. energy: -0.542 local terms energy: -202.304102 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -57.932 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: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -750.988343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.988343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.277792 (E_RNA) where: Base-Base interactions energy: -541.786 where: short stacking energy: -221.644 Base-Backbone interact. energy: 0.546 local terms energy: -211.037998 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -62.443 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: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -741.005842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.005842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.864063 (E_RNA) where: Base-Base interactions energy: -527.868 where: short stacking energy: -212.140 Base-Backbone interact. energy: -0.660 local terms energy: -213.336083 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -63.924 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: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -878.054268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.054268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.220031 (E_RNA) where: Base-Base interactions energy: -626.616 where: short stacking energy: -251.782 Base-Backbone interact. energy: -0.473 local terms energy: -251.131714 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -77.793 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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -864.532172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.532172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.165179 (E_RNA) where: Base-Base interactions energy: -616.023 where: short stacking energy: -252.265 Base-Backbone interact. energy: -2.346 local terms energy: -246.796243 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -72.886 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: 110 Temperature: 1.000000 Total energy: -835.255941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.255941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.661060 (E_RNA) where: Base-Base interactions energy: -597.759 where: short stacking energy: -248.175 Base-Backbone interact. energy: -1.044 local terms energy: -236.858675 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -70.758 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -825.197954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.197954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.340334 (E_RNA) where: Base-Base interactions energy: -587.955 where: short stacking energy: -239.850 Base-Backbone interact. energy: -1.949 local terms energy: -235.436447 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -68.633 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -791.505526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.505526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.058091 (E_RNA) where: Base-Base interactions energy: -564.129 where: short stacking energy: -224.514 Base-Backbone interact. energy: 0.266 local terms energy: -228.195056 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -64.523 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: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -794.478094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.478094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.897570 (E_RNA) where: Base-Base interactions energy: -568.887 where: short stacking energy: -228.364 Base-Backbone interact. energy: -0.790 local terms energy: -225.220656 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -61.238 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: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -767.389357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.389357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.116226 (E_RNA) where: Base-Base interactions energy: -563.541 where: short stacking energy: -213.941 Base-Backbone interact. energy: -0.950 local terms energy: -203.624553 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -774.045030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.045030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.584484 (E_RNA) where: Base-Base interactions energy: -552.777 where: short stacking energy: -220.766 Base-Backbone interact. energy: -0.078 local terms energy: -221.728887 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -70.322 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: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -758.669970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.669970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.284565 (E_RNA) where: Base-Base interactions energy: -553.460 where: short stacking energy: -233.456 Base-Backbone interact. energy: -0.065 local terms energy: -205.759966 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -68.985 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -749.979298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.979298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.299455 (E_RNA) where: Base-Base interactions energy: -537.367 where: short stacking energy: -216.105 Base-Backbone interact. energy: -0.996 local terms energy: -212.936388 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -59.554 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: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -862.278430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.278430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.450768 (E_RNA) where: Base-Base interactions energy: -617.326 where: short stacking energy: -253.592 Base-Backbone interact. energy: -0.310 local terms energy: -244.814247 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -74.583 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: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -844.301262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.301262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.510131 (E_RNA) where: Base-Base interactions energy: -614.289 where: short stacking energy: -246.772 Base-Backbone interact. energy: -1.744 local terms energy: -228.476296 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -66.910 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -840.588781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.588781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.439697 (E_RNA) where: Base-Base interactions energy: -605.726 where: short stacking energy: -246.862 Base-Backbone interact. energy: -1.130 local terms energy: -234.583285 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -73.133 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -813.028790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.028790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.284870 (E_RNA) where: Base-Base interactions energy: -596.926 where: short stacking energy: -242.195 Base-Backbone interact. energy: 0.016 local terms energy: -216.375311 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -67.987 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: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -806.941979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.941979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.262207 (E_RNA) where: Base-Base interactions energy: -588.166 where: short stacking energy: -241.746 Base-Backbone interact. energy: -1.304 local terms energy: -217.792625 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -63.328 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -790.552066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.552066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.869420 (E_RNA) where: Base-Base interactions energy: -565.572 where: short stacking energy: -244.008 Base-Backbone interact. energy: -0.061 local terms energy: -227.236397 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -771.344704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.344704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.803800 (E_RNA) where: Base-Base interactions energy: -548.724 where: short stacking energy: -224.300 Base-Backbone interact. energy: -0.124 local terms energy: -222.956213 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -64.703 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -754.385048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.385048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.763136 (E_RNA) where: Base-Base interactions energy: -539.216 where: short stacking energy: -205.457 Base-Backbone interact. energy: 0.431 local terms energy: -215.978016 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -64.024 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: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -760.513893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.513893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.797294 (E_RNA) where: Base-Base interactions energy: -568.753 where: short stacking energy: -235.541 Base-Backbone interact. energy: -0.912 local terms energy: -191.132814 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -62.959 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -728.535396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.535396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.326509 (E_RNA) where: Base-Base interactions energy: -520.488 where: short stacking energy: -209.088 Base-Backbone interact. energy: 0.198 local terms energy: -209.035932 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -60.655 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -869.938455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.938455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.669425 (E_RNA) where: Base-Base interactions energy: -618.440 where: short stacking energy: -241.922 Base-Backbone interact. energy: -0.764 local terms energy: -251.465429 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -72.823 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: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -838.733648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.733648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.315408 (E_RNA) where: Base-Base interactions energy: -602.766 where: short stacking energy: -246.896 Base-Backbone interact. energy: -0.053 local terms energy: -236.496713 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -64.994 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: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -864.725184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.725184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.933461 (E_RNA) where: Base-Base interactions energy: -637.349 where: short stacking energy: -261.389 Base-Backbone interact. energy: -0.367 local terms energy: -227.217656 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -70.433 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: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -818.347662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.347662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.232731 (E_RNA) where: Base-Base interactions energy: -583.910 where: short stacking energy: -243.406 Base-Backbone interact. energy: -0.746 local terms energy: -234.576480 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -67.140 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -801.561549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.561549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.870771 (E_RNA) where: Base-Base interactions energy: -575.172 where: short stacking energy: -236.576 Base-Backbone interact. energy: -0.173 local terms energy: -226.525917 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -791.960691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.960691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.649853 (E_RNA) where: Base-Base interactions energy: -574.791 where: short stacking energy: -229.726 Base-Backbone interact. energy: -2.188 local terms energy: -215.670895 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -62.621 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -765.492429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.492429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.162715 (E_RNA) where: Base-Base interactions energy: -551.093 where: short stacking energy: -218.989 Base-Backbone interact. energy: 0.216 local terms energy: -215.286199 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -55.421 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: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -770.981383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.981383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.682102 (E_RNA) where: Base-Base interactions energy: -565.422 where: short stacking energy: -230.356 Base-Backbone interact. energy: -0.820 local terms energy: -205.440125 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -67.400 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -756.739775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.739775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.770708 (E_RNA) where: Base-Base interactions energy: -553.901 where: short stacking energy: -231.165 Base-Backbone interact. energy: -0.550 local terms energy: -203.320122 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -66.645 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: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -723.796518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.796518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.149739 (E_RNA) where: Base-Base interactions energy: -535.554 where: short stacking energy: -202.504 Base-Backbone interact. energy: 3.418 local terms energy: -193.013143 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -64.892 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: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -868.864949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.864949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.040586 (E_RNA) where: Base-Base interactions energy: -619.270 where: short stacking energy: -245.685 Base-Backbone interact. energy: -1.175 local terms energy: -248.594989 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -72.346 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -859.199401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.199401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.871061 (E_RNA) where: Base-Base interactions energy: -616.218 where: short stacking energy: -251.590 Base-Backbone interact. energy: -2.300 local terms energy: -241.353947 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -70.103 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -828.724298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.724298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.583352 (E_RNA) where: Base-Base interactions energy: -590.768 where: short stacking energy: -243.127 Base-Backbone interact. energy: -2.314 local terms energy: -236.500986 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -70.721 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -828.768379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.768379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.430438 (E_RNA) where: Base-Base interactions energy: -599.051 where: short stacking energy: -241.901 Base-Backbone interact. energy: -2.430 local terms energy: -227.950057 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -74.106 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -805.773800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.773800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.181591 (E_RNA) where: Base-Base interactions energy: -583.892 where: short stacking energy: -248.871 Base-Backbone interact. energy: -0.137 local terms energy: -222.152562 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -69.886 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -799.293562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.293562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.580158 (E_RNA) where: Base-Base interactions energy: -565.999 where: short stacking energy: -234.462 Base-Backbone interact. energy: -1.295 local terms energy: -232.286265 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -67.024 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -775.253817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.253817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.919762 (E_RNA) where: Base-Base interactions energy: -564.658 where: short stacking energy: -223.064 Base-Backbone interact. energy: -0.703 local terms energy: -210.558663 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -772.344848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.344848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.948743 (E_RNA) where: Base-Base interactions energy: -565.648 where: short stacking energy: -228.558 Base-Backbone interact. energy: -0.511 local terms energy: -206.789788 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -65.980 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -741.290422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.290422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.222658 (E_RNA) where: Base-Base interactions energy: -536.214 where: short stacking energy: -210.646 Base-Backbone interact. energy: -0.246 local terms energy: -205.762123 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -58.740 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -738.319937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.319937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.563435 (E_RNA) where: Base-Base interactions energy: -553.240 where: short stacking energy: -214.325 Base-Backbone interact. energy: -1.174 local terms energy: -184.149627 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -62.326 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -872.169922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.169922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.343575 (E_RNA) where: Base-Base interactions energy: -630.021 where: short stacking energy: -255.444 Base-Backbone interact. energy: -1.382 local terms energy: -240.940800 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -69.059 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -862.052085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.052085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.521817 (E_RNA) where: Base-Base interactions energy: -615.610 where: short stacking energy: -235.684 Base-Backbone interact. energy: -0.985 local terms energy: -245.926990 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -67.781 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -850.245772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.245772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.640824 (E_RNA) where: Base-Base interactions energy: -611.242 where: short stacking energy: -257.544 Base-Backbone interact. energy: -0.528 local terms energy: -238.870876 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -71.353 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -799.124528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.124528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.664655 (E_RNA) where: Base-Base interactions energy: -564.362 where: short stacking energy: -232.782 Base-Backbone interact. energy: -1.192 local terms energy: -234.111027 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -66.612 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: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -824.551577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.551577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.020834 (E_RNA) where: Base-Base interactions energy: -600.540 where: short stacking energy: -244.364 Base-Backbone interact. energy: -1.180 local terms energy: -223.300379 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -68.146 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -797.100012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.100012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.653384 (E_RNA) where: Base-Base interactions energy: -579.718 where: short stacking energy: -244.709 Base-Backbone interact. energy: -1.845 local terms energy: -216.089923 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -66.394 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -776.564638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.564638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.447592 (E_RNA) where: Base-Base interactions energy: -564.935 where: short stacking energy: -227.150 Base-Backbone interact. energy: -0.020 local terms energy: -212.492254 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -63.277 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -748.195509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.195509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.683359 (E_RNA) where: Base-Base interactions energy: -544.167 where: short stacking energy: -227.043 Base-Backbone interact. energy: -1.074 local terms energy: -203.442264 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -65.547 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -749.357009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.357009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.513593 (E_RNA) where: Base-Base interactions energy: -552.622 where: short stacking energy: -219.547 Base-Backbone interact. energy: -0.175 local terms energy: -197.716899 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -59.780 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: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -725.050755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.050755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.815204 (E_RNA) where: Base-Base interactions energy: -529.033 where: short stacking energy: -216.294 Base-Backbone interact. energy: -0.645 local terms energy: -196.136789 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -63.402 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: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -883.749835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.749835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.030722 (E_RNA) where: Base-Base interactions energy: -625.683 where: short stacking energy: -252.748 Base-Backbone interact. energy: -0.226 local terms energy: -258.121079 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -75.136 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -854.398010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.398010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.427104 (E_RNA) where: Base-Base interactions energy: -604.504 where: short stacking energy: -245.398 Base-Backbone interact. energy: -0.143 local terms energy: -250.779899 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -72.121 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: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -864.307815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.307815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.619160 (E_RNA) where: Base-Base interactions energy: -627.269 where: short stacking energy: -239.207 Base-Backbone interact. energy: -0.047 local terms energy: -237.304058 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -69.595 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -837.783201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.783201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.094878 (E_RNA) where: Base-Base interactions energy: -613.891 where: short stacking energy: -249.245 Base-Backbone interact. energy: -0.451 local terms energy: -223.752470 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -70.349 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -813.368316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.368316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.590077 (E_RNA) where: Base-Base interactions energy: -578.153 where: short stacking energy: -238.509 Base-Backbone interact. energy: 0.691 local terms energy: -236.128690 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -68.894 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -802.143247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.143247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.950834 (E_RNA) where: Base-Base interactions energy: -572.188 where: short stacking energy: -228.514 Base-Backbone interact. energy: -0.810 local terms energy: -229.953034 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -67.398 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: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -782.691820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.691820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.816720 (E_RNA) where: Base-Base interactions energy: -567.909 where: short stacking energy: -228.548 Base-Backbone interact. energy: -0.197 local terms energy: -215.710496 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -69.981 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -766.783992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.783992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.080769 (E_RNA) where: Base-Base interactions energy: -540.128 where: short stacking energy: -212.746 Base-Backbone interact. energy: -0.072 local terms energy: -226.880688 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -66.058 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -735.872385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.872385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.176280 (E_RNA) where: Base-Base interactions energy: -546.041 where: short stacking energy: -214.596 Base-Backbone interact. energy: -0.252 local terms energy: -189.882843 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -62.799 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: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -728.497883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.497883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.042129 (E_RNA) where: Base-Base interactions energy: -538.048 where: short stacking energy: -210.600 Base-Backbone interact. energy: -0.108 local terms energy: -190.885720 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -887.357862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.357862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.487200 (E_RNA) where: Base-Base interactions energy: -628.339 where: short stacking energy: -254.336 Base-Backbone interact. energy: -1.313 local terms energy: -258.834982 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -74.491 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: 116 Temperature: 0.950000 Total energy: -844.479449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.479449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.343522 (E_RNA) where: Base-Base interactions energy: -604.504 where: short stacking energy: -247.026 Base-Backbone interact. energy: -1.543 local terms energy: -239.296601 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -69.520 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: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -854.795935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.795935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.997972 (E_RNA) where: Base-Base interactions energy: -616.029 where: short stacking energy: -256.107 Base-Backbone interact. energy: -1.386 local terms energy: -237.582839 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -72.980 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -824.705238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.705238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.341234 (E_RNA) where: Base-Base interactions energy: -581.715 where: short stacking energy: -241.203 Base-Backbone interact. energy: -0.553 local terms energy: -243.073152 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -73.460 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -796.437150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.437150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.738731 (E_RNA) where: Base-Base interactions energy: -564.866 where: short stacking energy: -224.337 Base-Backbone interact. energy: -1.200 local terms energy: -230.673315 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -63.710 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -803.348387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.348387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.634176 (E_RNA) where: Base-Base interactions energy: -574.838 where: short stacking energy: -234.884 Base-Backbone interact. energy: -0.943 local terms energy: -227.853674 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -783.095843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.095843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.776931 (E_RNA) where: Base-Base interactions energy: -570.458 where: short stacking energy: -229.111 Base-Backbone interact. energy: -0.769 local terms energy: -212.549806 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -69.869 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -756.570288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.570288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.385038 (E_RNA) where: Base-Base interactions energy: -554.951 where: short stacking energy: -227.455 Base-Backbone interact. energy: -1.552 local terms energy: -200.882124 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -71.650 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: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -741.018389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.018389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.914623 (E_RNA) where: Base-Base interactions energy: -543.211 where: short stacking energy: -222.954 Base-Backbone interact. energy: -0.243 local terms energy: -198.460559 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -60.090 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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -713.781039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.781039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.794290 (E_RNA) where: Base-Base interactions energy: -550.785 where: short stacking energy: -220.949 Base-Backbone interact. energy: -0.010 local terms energy: -163.999561 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -60.330 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: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -865.479109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.479109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.823811 (E_RNA) where: Base-Base interactions energy: -623.606 where: short stacking energy: -257.802 Base-Backbone interact. energy: -0.333 local terms energy: -241.885381 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -71.089 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: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -862.843558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.843558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.140441 (E_RNA) where: Base-Base interactions energy: -617.973 where: short stacking energy: -256.015 Base-Backbone interact. energy: -1.661 local terms energy: -243.506097 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -73.475 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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -841.057302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.057302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.259563 (E_RNA) where: Base-Base interactions energy: -604.527 where: short stacking energy: -249.238 Base-Backbone interact. energy: -0.259 local terms energy: -236.474440 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -72.778 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -821.168233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.168233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.589197 (E_RNA) where: Base-Base interactions energy: -586.258 where: short stacking energy: -241.349 Base-Backbone interact. energy: -1.037 local terms energy: -234.293928 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -797.900208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.900208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.488292 (E_RNA) where: Base-Base interactions energy: -580.702 where: short stacking energy: -232.490 Base-Backbone interact. energy: -0.656 local terms energy: -217.129887 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -62.715 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -798.602641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.602641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.869678 (E_RNA) where: Base-Base interactions energy: -591.795 where: short stacking energy: -242.810 Base-Backbone interact. energy: -1.897 local terms energy: -205.177622 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -791.184128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.184128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.393234 (E_RNA) where: Base-Base interactions energy: -568.446 where: short stacking energy: -227.134 Base-Backbone interact. energy: -0.247 local terms energy: -222.699865 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -770.774047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.774047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.950796 (E_RNA) where: Base-Base interactions energy: -563.333 where: short stacking energy: -229.198 Base-Backbone interact. energy: -0.045 local terms energy: -207.573273 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -746.943810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.943810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.661619 (E_RNA) where: Base-Base interactions energy: -548.162 where: short stacking energy: -219.734 Base-Backbone interact. energy: -0.327 local terms energy: -199.172952 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -61.289 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -714.116097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.116097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.075808 (E_RNA) where: Base-Base interactions energy: -522.806 where: short stacking energy: -204.337 Base-Backbone interact. energy: -0.400 local terms energy: -191.869728 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -58.542 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: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -884.710103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.710103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.409674 (E_RNA) where: Base-Base interactions energy: -630.233 where: short stacking energy: -264.549 Base-Backbone interact. energy: -1.227 local terms energy: -253.950075 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -75.727 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -847.808907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.808907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.956087 (E_RNA) where: Base-Base interactions energy: -601.433 where: short stacking energy: -249.683 Base-Backbone interact. energy: -1.630 local terms energy: -244.893262 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -71.877 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -836.091201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.091201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.493360 (E_RNA) where: Base-Base interactions energy: -603.753 where: short stacking energy: -252.770 Base-Backbone interact. energy: -0.092 local terms energy: -232.647847 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -69.073 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: 118 Temperature: 1.050000 Total energy: -816.283717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.283717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.388786 (E_RNA) where: Base-Base interactions energy: -594.815 where: short stacking energy: -244.836 Base-Backbone interact. energy: -0.466 local terms energy: -221.107625 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -67.620 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -818.936764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.936764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.284084 (E_RNA) where: Base-Base interactions energy: -583.577 where: short stacking energy: -239.386 Base-Backbone interact. energy: -0.141 local terms energy: -235.566026 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -74.289 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: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -795.862153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.862153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.420479 (E_RNA) where: Base-Base interactions energy: -565.791 where: short stacking energy: -231.123 Base-Backbone interact. energy: -0.455 local terms energy: -230.175278 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -70.403 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -790.423071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.423071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.006894 (E_RNA) where: Base-Base interactions energy: -562.796 where: short stacking energy: -226.764 Base-Backbone interact. energy: -0.779 local terms energy: -227.431708 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -68.547 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -773.098239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.098239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.509571 (E_RNA) where: Base-Base interactions energy: -570.965 where: short stacking energy: -228.413 Base-Backbone interact. energy: -1.207 local terms energy: -201.337491 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -65.503 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -736.723773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.723773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.377764 (E_RNA) where: Base-Base interactions energy: -548.516 where: short stacking energy: -216.163 Base-Backbone interact. energy: -0.664 local terms energy: -188.198188 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -58.403 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: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -703.263925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.263925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.534667 (E_RNA) where: Base-Base interactions energy: -516.233 where: short stacking energy: -201.885 Base-Backbone interact. energy: -0.564 local terms energy: -186.737010 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -53.930 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -877.020902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.020902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.368480 (E_RNA) where: Base-Base interactions energy: -628.893 where: short stacking energy: -251.845 Base-Backbone interact. energy: -1.953 local terms energy: -246.523020 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -74.865 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -844.374746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.374746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.840000 (E_RNA) where: Base-Base interactions energy: -607.542 where: short stacking energy: -252.223 Base-Backbone interact. energy: -0.475 local terms energy: -236.823012 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -66.578 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: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -837.334133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.334133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.624680 (E_RNA) where: Base-Base interactions energy: -604.574 where: short stacking energy: -242.829 Base-Backbone interact. energy: -0.065 local terms energy: -232.986031 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -67.813 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: 119 Temperature: 1.050000 Total energy: -847.108337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.108337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.264986 (E_RNA) where: Base-Base interactions energy: -613.321 where: short stacking energy: -249.728 Base-Backbone interact. energy: -0.467 local terms energy: -233.477050 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -75.651 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -835.118105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.118105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.196373 (E_RNA) where: Base-Base interactions energy: -600.749 where: short stacking energy: -249.213 Base-Backbone interact. energy: -0.723 local terms energy: -234.724324 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -71.439 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: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -797.123611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.123611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.043775 (E_RNA) where: Base-Base interactions energy: -568.541 where: short stacking energy: -239.475 Base-Backbone interact. energy: -0.251 local terms energy: -229.252086 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -73.620 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: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -787.040386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.040386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.572405 (E_RNA) where: Base-Base interactions energy: -581.249 where: short stacking energy: -240.560 Base-Backbone interact. energy: -1.310 local terms energy: -205.013549 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -66.463 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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -768.240204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.240204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.598416 (E_RNA) where: Base-Base interactions energy: -553.485 where: short stacking energy: -219.648 Base-Backbone interact. energy: 1.542 local terms energy: -216.655905 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -69.549 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: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -728.496652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.496652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.882273 (E_RNA) where: Base-Base interactions energy: -520.355 where: short stacking energy: -205.354 Base-Backbone interact. energy: -2.273 local terms energy: -207.254510 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -676.723492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.723492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.830990 (E_RNA) where: Base-Base interactions energy: -492.600 where: short stacking energy: -187.344 Base-Backbone interact. energy: -0.282 local terms energy: -186.948883 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -53.770 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -885.166716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.166716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.536386 (E_RNA) where: Base-Base interactions energy: -647.238 where: short stacking energy: -258.677 Base-Backbone interact. energy: -0.570 local terms energy: -237.728518 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -73.007 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: 120 Temperature: 0.950000 Total energy: -850.660247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.660247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.745318 (E_RNA) where: Base-Base interactions energy: -606.765 where: short stacking energy: -238.384 Base-Backbone interact. energy: -0.586 local terms energy: -243.394645 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -72.532 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -851.225556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.225556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.710229 (E_RNA) where: Base-Base interactions energy: -619.360 where: short stacking energy: -246.580 Base-Backbone interact. energy: -0.542 local terms energy: -231.808431 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -70.778 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -829.868977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.868977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.404725 (E_RNA) where: Base-Base interactions energy: -601.218 where: short stacking energy: -235.755 Base-Backbone interact. energy: -1.007 local terms energy: -228.179525 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -812.919082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.919082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.692056 (E_RNA) where: Base-Base interactions energy: -585.014 where: short stacking energy: -239.910 Base-Backbone interact. energy: -1.028 local terms energy: -227.649969 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -66.041 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: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -807.243003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.243003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.770323 (E_RNA) where: Base-Base interactions energy: -583.733 where: short stacking energy: -234.495 Base-Backbone interact. energy: 0.797 local terms energy: -224.834285 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -64.284 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: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -768.427673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.427673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.027458 (E_RNA) where: Base-Base interactions energy: -550.128 where: short stacking energy: -226.009 Base-Backbone interact. energy: -0.101 local terms energy: -218.798258 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -767.964950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.964950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.871543 (E_RNA) where: Base-Base interactions energy: -559.708 where: short stacking energy: -221.542 Base-Backbone interact. energy: -1.497 local terms energy: -207.665997 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -63.757 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -755.422662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.422662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.910888 (E_RNA) where: Base-Base interactions energy: -547.974 where: short stacking energy: -204.994 Base-Backbone interact. energy: -1.641 local terms energy: -206.295406 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -61.285 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: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -699.068876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.068876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.466093 (E_RNA) where: Base-Base interactions energy: -520.849 where: short stacking energy: -202.513 Base-Backbone interact. energy: 0.598 local terms energy: -181.214976 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -883.847742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.847742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.108296 (E_RNA) where: Base-Base interactions energy: -629.972 where: short stacking energy: -259.694 Base-Backbone interact. energy: -0.432 local terms energy: -253.704202 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -74.459 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -856.724673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.724673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.163788 (E_RNA) where: Base-Base interactions energy: -614.800 where: short stacking energy: -254.779 Base-Backbone interact. energy: -3.072 local terms energy: -239.291560 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -68.587 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: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -864.264292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.264292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.734955 (E_RNA) where: Base-Base interactions energy: -617.876 where: short stacking energy: -251.410 Base-Backbone interact. energy: -1.263 local terms energy: -245.596593 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -71.775 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: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -833.735428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.735428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.103440 (E_RNA) where: Base-Base interactions energy: -590.341 where: short stacking energy: -249.467 Base-Backbone interact. energy: -1.159 local terms energy: -242.603916 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -77.130 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -810.626510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.626510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.959370 (E_RNA) where: Base-Base interactions energy: -584.773 where: short stacking energy: -236.624 Base-Backbone interact. energy: -1.003 local terms energy: -225.184070 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -70.678 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: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -801.550755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.550755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.030528 (E_RNA) where: Base-Base interactions energy: -584.236 where: short stacking energy: -239.628 Base-Backbone interact. energy: -0.971 local terms energy: -216.822778 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -66.738 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -785.953643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.953643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.911970 (E_RNA) where: Base-Base interactions energy: -573.424 where: short stacking energy: -232.201 Base-Backbone interact. energy: -0.112 local terms energy: -213.375781 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -74.189 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: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -752.003157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.003157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.539289 (E_RNA) where: Base-Base interactions energy: -552.007 where: short stacking energy: -221.433 Base-Backbone interact. energy: -0.694 local terms energy: -199.838048 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -62.608 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: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -734.667201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.667201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.095202 (E_RNA) where: Base-Base interactions energy: -549.943 where: short stacking energy: -216.306 Base-Backbone interact. energy: -0.646 local terms energy: -184.506592 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -53.973 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: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -666.166602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.166602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.782072 (E_RNA) where: Base-Base interactions energy: -477.326 where: short stacking energy: -190.198 Base-Backbone interact. energy: -0.844 local terms energy: -191.611505 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -55.497 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -868.197144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.197144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.742130 (E_RNA) where: Base-Base interactions energy: -619.883 where: short stacking energy: -255.259 Base-Backbone interact. energy: -0.283 local terms energy: -248.576491 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -71.285 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -866.609104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.609104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.622073 (E_RNA) where: Base-Base interactions energy: -619.428 where: short stacking energy: -255.884 Base-Backbone interact. energy: -1.283 local terms energy: -246.911894 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -72.596 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: 122 Temperature: 1.000000 Total energy: -843.777516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.777516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.367160 (E_RNA) where: Base-Base interactions energy: -593.123 where: short stacking energy: -252.329 Base-Backbone interact. energy: -1.864 local terms energy: -249.380231 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -76.935 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: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -834.346713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.346713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.095106 (E_RNA) where: Base-Base interactions energy: -607.627 where: short stacking energy: -251.245 Base-Backbone interact. energy: -1.075 local terms energy: -226.393650 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -68.990 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -806.589503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.589503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.099241 (E_RNA) where: Base-Base interactions energy: -589.442 where: short stacking energy: -231.123 Base-Backbone interact. energy: -1.222 local terms energy: -216.434622 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -70.127 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -812.515177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.515177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.999429 (E_RNA) where: Base-Base interactions energy: -578.741 where: short stacking energy: -246.341 Base-Backbone interact. energy: -0.771 local terms energy: -233.487541 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -70.918 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: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -772.484547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.484547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.796975 (E_RNA) where: Base-Base interactions energy: -557.309 where: short stacking energy: -221.133 Base-Backbone interact. energy: -0.392 local terms energy: -215.096682 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -60.958 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -784.942351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.942351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.503792 (E_RNA) where: Base-Base interactions energy: -555.566 where: short stacking energy: -228.814 Base-Backbone interact. energy: -1.650 local terms energy: -228.287752 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -69.527 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -757.901961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.901961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.818918 (E_RNA) where: Base-Base interactions energy: -551.986 where: short stacking energy: -223.801 Base-Backbone interact. energy: -0.238 local terms energy: -206.594772 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -61.779 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -695.637439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.637439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.848101 (E_RNA) where: Base-Base interactions energy: -505.421 where: short stacking energy: -200.934 Base-Backbone interact. energy: -0.991 local terms energy: -190.436671 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -872.316470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.316470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.683700 (E_RNA) where: Base-Base interactions energy: -627.070 where: short stacking energy: -251.520 Base-Backbone interact. energy: -0.573 local terms energy: -245.041178 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -70.144 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: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -864.838538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.838538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.711009 (E_RNA) where: Base-Base interactions energy: -620.064 where: short stacking energy: -262.517 Base-Backbone interact. energy: -0.391 local terms energy: -245.256356 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -69.345 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -852.207664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.207664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.472349 (E_RNA) where: Base-Base interactions energy: -606.386 where: short stacking energy: -249.368 Base-Backbone interact. energy: -1.400 local terms energy: -244.686152 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -75.189 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -821.447583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.447583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.839919 (E_RNA) where: Base-Base interactions energy: -581.370 where: short stacking energy: -237.087 Base-Backbone interact. energy: -0.998 local terms energy: -239.472144 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -70.831 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -808.345066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.345066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.871510 (E_RNA) where: Base-Base interactions energy: -572.204 where: short stacking energy: -229.561 Base-Backbone interact. energy: -1.340 local terms energy: -235.328192 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -64.230 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: 123 Temperature: 1.150000 Total energy: -791.731357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.731357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.414111 (E_RNA) where: Base-Base interactions energy: -578.744 where: short stacking energy: -237.645 Base-Backbone interact. energy: -0.178 local terms energy: -213.491868 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -63.848 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -780.806969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.806969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.066113 (E_RNA) where: Base-Base interactions energy: -556.543 where: short stacking energy: -221.873 Base-Backbone interact. energy: -0.063 local terms energy: -224.460172 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -67.817 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -759.471857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.471857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.408104 (E_RNA) where: Base-Base interactions energy: -538.968 where: short stacking energy: -217.340 Base-Backbone interact. energy: -0.031 local terms energy: -221.408493 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -67.857 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -750.034044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.034044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.783326 (E_RNA) where: Base-Base interactions energy: -538.510 where: short stacking energy: -214.292 Base-Backbone interact. energy: -1.436 local terms energy: -210.837006 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -65.731 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: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -703.315524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.315524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.642943 (E_RNA) where: Base-Base interactions energy: -509.693 where: short stacking energy: -194.956 Base-Backbone interact. energy: -0.370 local terms energy: -193.579512 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -884.292301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.292301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.806414 (E_RNA) where: Base-Base interactions energy: -630.285 where: short stacking energy: -254.461 Base-Backbone interact. energy: -0.616 local terms energy: -253.905150 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -72.415 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: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -861.099715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.099715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.325235 (E_RNA) where: Base-Base interactions energy: -612.077 where: short stacking energy: -249.478 Base-Backbone interact. energy: -1.757 local terms energy: -247.491121 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -71.505 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -863.554689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.554689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.761643 (E_RNA) where: Base-Base interactions energy: -626.955 where: short stacking energy: -245.885 Base-Backbone interact. energy: -0.627 local terms energy: -236.180362 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -821.322013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.322013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.626868 (E_RNA) where: Base-Base interactions energy: -591.878 where: short stacking energy: -247.965 Base-Backbone interact. energy: -0.510 local terms energy: -229.238171 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -70.813 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -794.901677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.901677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.792531 (E_RNA) where: Base-Base interactions energy: -587.692 where: short stacking energy: -246.172 Base-Backbone interact. energy: 0.404 local terms energy: -208.503951 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -62.983 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: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -807.360032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.360032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.498542 (E_RNA) where: Base-Base interactions energy: -575.180 where: short stacking energy: -233.429 Base-Backbone interact. energy: -0.052 local terms energy: -233.266388 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -72.386 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: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -779.509084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.509084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.224702 (E_RNA) where: Base-Base interactions energy: -565.433 where: short stacking energy: -224.574 Base-Backbone interact. energy: 2.339 local terms energy: -217.130673 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -63.447 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: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -761.415341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.415341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.467201 (E_RNA) where: Base-Base interactions energy: -549.785 where: short stacking energy: -212.925 Base-Backbone interact. energy: -0.180 local terms energy: -212.501859 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -64.081 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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -749.350797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.350797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.030430 (E_RNA) where: Base-Base interactions energy: -535.992 where: short stacking energy: -205.493 Base-Backbone interact. energy: -0.253 local terms energy: -213.785953 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -57.463 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -733.161449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.161449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.756690 (E_RNA) where: Base-Base interactions energy: -538.435 where: short stacking energy: -203.547 Base-Backbone interact. energy: 0.705 local terms energy: -196.026379 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -55.701 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: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -878.263132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.263132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.403395 (E_RNA) where: Base-Base interactions energy: -632.570 where: short stacking energy: -261.594 Base-Backbone interact. energy: -0.442 local terms energy: -245.391042 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -73.260 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: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -844.701973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.701973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.118373 (E_RNA) where: Base-Base interactions energy: -602.007 where: short stacking energy: -254.777 Base-Backbone interact. energy: -1.144 local terms energy: -241.967078 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -71.931 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -838.065451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.065451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.704603 (E_RNA) where: Base-Base interactions energy: -604.905 where: short stacking energy: -249.511 Base-Backbone interact. energy: 0.270 local terms energy: -234.069357 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -70.020 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: 125 Temperature: 1.050000 Total energy: -826.441134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.441134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.370288 (E_RNA) where: Base-Base interactions energy: -595.970 where: short stacking energy: -238.506 Base-Backbone interact. energy: -0.594 local terms energy: -230.806258 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -65.917 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: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -811.336421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.336421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.669227 (E_RNA) where: Base-Base interactions energy: -590.044 where: short stacking energy: -242.527 Base-Backbone interact. energy: 0.085 local terms energy: -221.710108 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -63.893 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: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -791.809023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.809023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.090079 (E_RNA) where: Base-Base interactions energy: -570.665 where: short stacking energy: -240.135 Base-Backbone interact. energy: -0.897 local terms energy: -220.527484 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -66.653 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -761.651661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.651661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.426971 (E_RNA) where: Base-Base interactions energy: -551.136 where: short stacking energy: -215.654 Base-Backbone interact. energy: -1.688 local terms energy: -209.602534 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -56.197 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: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -758.462564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.462564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.028279 (E_RNA) where: Base-Base interactions energy: -542.416 where: short stacking energy: -216.489 Base-Backbone interact. energy: -0.398 local terms energy: -216.214989 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -61.153 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -737.845283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.845283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.531182 (E_RNA) where: Base-Base interactions energy: -534.728 where: short stacking energy: -216.858 Base-Backbone interact. energy: -0.593 local terms energy: -203.209613 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -63.370 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -742.402190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.402190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.198788 (E_RNA) where: Base-Base interactions energy: -532.322 where: short stacking energy: -212.200 Base-Backbone interact. energy: -0.920 local terms energy: -209.956701 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -55.661 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: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -858.774168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.774168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.164216 (E_RNA) where: Base-Base interactions energy: -622.061 where: short stacking energy: -255.646 Base-Backbone interact. energy: -3.060 local terms energy: -234.043226 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -72.769 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: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -855.006973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.006973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.365183 (E_RNA) where: Base-Base interactions energy: -617.010 where: short stacking energy: -242.020 Base-Backbone interact. energy: -0.346 local terms energy: -238.009406 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -70.539 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -842.138547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.138547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.007489 (E_RNA) where: Base-Base interactions energy: -599.303 where: short stacking energy: -248.357 Base-Backbone interact. energy: -0.345 local terms energy: -243.359046 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -71.612 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: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -821.811349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.811349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.313717 (E_RNA) where: Base-Base interactions energy: -590.337 where: short stacking energy: -235.295 Base-Backbone interact. energy: -0.619 local terms energy: -231.358153 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -66.066 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: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -817.246088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.246088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.879581 (E_RNA) where: Base-Base interactions energy: -592.833 where: short stacking energy: -237.955 Base-Backbone interact. energy: -0.710 local terms energy: -224.336406 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -66.871 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: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -782.407292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.407292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.415314 (E_RNA) where: Base-Base interactions energy: -572.942 where: short stacking energy: -232.482 Base-Backbone interact. energy: 0.832 local terms energy: -211.305369 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -67.686 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -780.627824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.627824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.995444 (E_RNA) where: Base-Base interactions energy: -562.691 where: short stacking energy: -214.286 Base-Backbone interact. energy: -0.741 local terms energy: -217.563895 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -56.620 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: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -760.983227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.983227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.782169 (E_RNA) where: Base-Base interactions energy: -562.125 where: short stacking energy: -233.171 Base-Backbone interact. energy: -1.145 local terms energy: -198.512201 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -760.382776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.382776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.905671 (E_RNA) where: Base-Base interactions energy: -551.210 where: short stacking energy: -228.288 Base-Backbone interact. energy: -0.131 local terms energy: -209.563986 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -62.923 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: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -735.716418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.716418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.720887 (E_RNA) where: Base-Base interactions energy: -536.907 where: short stacking energy: -214.498 Base-Backbone interact. energy: -1.803 local terms energy: -198.010568 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -59.306 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: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -863.518322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.518322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.629140 (E_RNA) where: Base-Base interactions energy: -624.795 where: short stacking energy: -263.510 Base-Backbone interact. energy: -0.410 local terms energy: -238.424363 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -72.154 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -849.246485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.246485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.354054 (E_RNA) where: Base-Base interactions energy: -602.793 where: short stacking energy: -247.834 Base-Backbone interact. energy: -1.262 local terms energy: -245.298813 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -71.304 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -847.213648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.213648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.999463 (E_RNA) where: Base-Base interactions energy: -616.014 where: short stacking energy: -259.167 Base-Backbone interact. energy: -0.955 local terms energy: -231.030601 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -68.370 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -809.144053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.144053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.631299 (E_RNA) where: Base-Base interactions energy: -587.766 where: short stacking energy: -236.728 Base-Backbone interact. energy: -1.038 local terms energy: -220.826712 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -65.091 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -810.879453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.879453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.476098 (E_RNA) where: Base-Base interactions energy: -579.141 where: short stacking energy: -235.339 Base-Backbone interact. energy: -0.276 local terms energy: -232.058693 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -65.700 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -773.362915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.362915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.705053 (E_RNA) where: Base-Base interactions energy: -549.951 where: short stacking energy: -220.302 Base-Backbone interact. energy: -0.626 local terms energy: -223.127926 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -60.833 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: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -770.703294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.703294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.004377 (E_RNA) where: Base-Base interactions energy: -568.645 where: short stacking energy: -214.077 Base-Backbone interact. energy: 0.302 local terms energy: -202.660535 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -63.582 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -761.421291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.421291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.108321 (E_RNA) where: Base-Base interactions energy: -543.842 where: short stacking energy: -216.404 Base-Backbone interact. energy: 0.905 local terms energy: -219.171604 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -62.071 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: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -748.895291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.895291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.270441 (E_RNA) where: Base-Base interactions energy: -543.787 where: short stacking energy: -210.286 Base-Backbone interact. energy: -0.722 local terms energy: -204.760967 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -59.842 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: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -711.630708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.630708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.428626 (E_RNA) where: Base-Base interactions energy: -502.810 where: short stacking energy: -196.252 Base-Backbone interact. energy: 1.346 local terms energy: -210.963994 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -59.543 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -850.722756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.722756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.043042 (E_RNA) where: Base-Base interactions energy: -603.307 where: short stacking energy: -248.258 Base-Backbone interact. energy: -0.422 local terms energy: -247.314226 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -68.522 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: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -843.395221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.395221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.855371 (E_RNA) where: Base-Base interactions energy: -598.772 where: short stacking energy: -244.751 Base-Backbone interact. energy: -0.582 local terms energy: -244.501677 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -70.860 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -822.631770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.631770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.019050 (E_RNA) where: Base-Base interactions energy: -590.914 where: short stacking energy: -244.933 Base-Backbone interact. energy: -0.604 local terms energy: -231.501501 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -71.766 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: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -822.575504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.575504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.042460 (E_RNA) where: Base-Base interactions energy: -581.662 where: short stacking energy: -245.327 Base-Backbone interact. energy: -1.310 local terms energy: -240.071115 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -71.446 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -808.410716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.410716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.802140 (E_RNA) where: Base-Base interactions energy: -578.394 where: short stacking energy: -241.973 Base-Backbone interact. energy: -0.055 local terms energy: -230.353461 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -68.936 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -780.263822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.263822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.657279 (E_RNA) where: Base-Base interactions energy: -555.506 where: short stacking energy: -218.370 Base-Backbone interact. energy: -0.171 local terms energy: -224.979877 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -65.888 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -771.313023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.313023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.958528 (E_RNA) where: Base-Base interactions energy: -557.659 where: short stacking energy: -225.571 Base-Backbone interact. energy: -0.356 local terms energy: -213.943073 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -60.761 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: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -755.001125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.001125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.765921 (E_RNA) where: Base-Base interactions energy: -528.556 where: short stacking energy: -219.333 Base-Backbone interact. energy: -1.460 local terms energy: -225.749895 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -67.438 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -759.099174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.099174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.564212 (E_RNA) where: Base-Base interactions energy: -557.533 where: short stacking energy: -220.856 Base-Backbone interact. energy: 0.113 local terms energy: -202.144446 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -731.976482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.976482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.326185 (E_RNA) where: Base-Base interactions energy: -524.380 where: short stacking energy: -218.882 Base-Backbone interact. energy: -0.757 local terms energy: -208.189226 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -66.458 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: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -849.727697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.727697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.144275 (E_RNA) where: Base-Base interactions energy: -617.612 where: short stacking energy: -255.605 Base-Backbone interact. energy: -0.015 local terms energy: -232.516859 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -66.027 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -844.000180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.000180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.187259 (E_RNA) where: Base-Base interactions energy: -593.974 where: short stacking energy: -245.086 Base-Backbone interact. energy: -0.824 local terms energy: -249.389544 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -838.438601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.438601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.500581 (E_RNA) where: Base-Base interactions energy: -598.347 where: short stacking energy: -247.800 Base-Backbone interact. energy: -0.766 local terms energy: -239.387590 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -74.154 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -817.493447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.493447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.673155 (E_RNA) where: Base-Base interactions energy: -578.683 where: short stacking energy: -239.356 Base-Backbone interact. energy: -0.270 local terms energy: -238.719706 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -67.758 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -806.193736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.193736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.624942 (E_RNA) where: Base-Base interactions energy: -576.670 where: short stacking energy: -231.118 Base-Backbone interact. energy: -0.395 local terms energy: -229.559392 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -71.589 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -761.634667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.634667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.844707 (E_RNA) where: Base-Base interactions energy: -561.370 where: short stacking energy: -226.871 Base-Backbone interact. energy: -0.614 local terms energy: -199.861243 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -805.130089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.130089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.681704 (E_RNA) where: Base-Base interactions energy: -581.803 where: short stacking energy: -236.279 Base-Backbone interact. energy: 0.740 local terms energy: -224.619594 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -68.461 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -743.700989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.700989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.875776 (E_RNA) where: Base-Base interactions energy: -548.091 where: short stacking energy: -218.102 Base-Backbone interact. energy: 5.638 local terms energy: -201.423066 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -64.667 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -749.270520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.270520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.676635 (E_RNA) where: Base-Base interactions energy: -542.831 where: short stacking energy: -223.208 Base-Backbone interact. energy: -0.233 local terms energy: -206.612003 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -63.152 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: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -749.838009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.838009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.659937 (E_RNA) where: Base-Base interactions energy: -535.221 where: short stacking energy: -206.643 Base-Backbone interact. energy: -0.946 local terms energy: -214.493481 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -857.605230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.605230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.936270 (E_RNA) where: Base-Base interactions energy: -608.469 where: short stacking energy: -255.804 Base-Backbone interact. energy: 0.342 local terms energy: -249.809427 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -72.368 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -846.061998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.061998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.792949 (E_RNA) where: Base-Base interactions energy: -603.194 where: short stacking energy: -247.467 Base-Backbone interact. energy: -0.877 local terms energy: -242.721480 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -71.069 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: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -834.909599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.909599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.435424 (E_RNA) where: Base-Base interactions energy: -599.538 where: short stacking energy: -239.219 Base-Backbone interact. energy: -0.841 local terms energy: -235.057127 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -69.916 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -811.860727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.860727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.903158 (E_RNA) where: Base-Base interactions energy: -578.671 where: short stacking energy: -226.992 Base-Backbone interact. energy: -0.822 local terms energy: -232.409829 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -64.240 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -806.112283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.112283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.364339 (E_RNA) where: Base-Base interactions energy: -582.853 where: short stacking energy: -240.080 Base-Backbone interact. energy: -0.461 local terms energy: -223.050583 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -779.315774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.315774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.043465 (E_RNA) where: Base-Base interactions energy: -573.317 where: short stacking energy: -221.202 Base-Backbone interact. energy: -0.183 local terms energy: -206.543114 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -63.216 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -777.551157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.551157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.965440 (E_RNA) where: Base-Base interactions energy: -566.316 where: short stacking energy: -220.026 Base-Backbone interact. energy: 0.709 local terms energy: -212.358140 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -756.555844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.555844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.147693 (E_RNA) where: Base-Base interactions energy: -545.995 where: short stacking energy: -220.282 Base-Backbone interact. energy: -0.107 local terms energy: -211.046351 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -63.068 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: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -743.538932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.538932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.949408 (E_RNA) where: Base-Base interactions energy: -531.722 where: short stacking energy: -202.388 Base-Backbone interact. energy: -0.472 local terms energy: -211.755482 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -57.758 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -743.116467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.116467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.447317 (E_RNA) where: Base-Base interactions energy: -535.720 where: short stacking energy: -214.638 Base-Backbone interact. energy: 0.325 local terms energy: -208.052419 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -857.454741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.454741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.933727 (E_RNA) where: Base-Base interactions energy: -614.903 where: short stacking energy: -267.892 Base-Backbone interact. energy: -0.259 local terms energy: -242.771420 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -72.209 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -838.476858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.476858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.325400 (E_RNA) where: Base-Base interactions energy: -595.892 where: short stacking energy: -244.574 Base-Backbone interact. energy: -1.856 local terms energy: -241.577357 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -65.355 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: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -845.875418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.875418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.116123 (E_RNA) where: Base-Base interactions energy: -604.651 where: short stacking energy: -251.107 Base-Backbone interact. energy: 0.066 local terms energy: -241.530650 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -72.586 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -825.803579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.803579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.251914 (E_RNA) where: Base-Base interactions energy: -587.604 where: short stacking energy: -249.279 Base-Backbone interact. energy: -1.364 local terms energy: -237.283653 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -72.607 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -811.370178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.370178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.952753 (E_RNA) where: Base-Base interactions energy: -595.571 where: short stacking energy: -238.220 Base-Backbone interact. energy: 0.279 local terms energy: -216.660909 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -63.660 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -803.759817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.759817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.255799 (E_RNA) where: Base-Base interactions energy: -576.197 where: short stacking energy: -242.351 Base-Backbone interact. energy: -0.987 local terms energy: -227.071033 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -69.325 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: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -777.135354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.135354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.131945 (E_RNA) where: Base-Base interactions energy: -542.405 where: short stacking energy: -221.611 Base-Backbone interact. energy: -0.126 local terms energy: -235.601131 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -69.451 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: 131 Temperature: 1.250000 Total energy: -764.488988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.488988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.361097 (E_RNA) where: Base-Base interactions energy: -565.742 where: short stacking energy: -220.446 Base-Backbone interact. energy: -0.592 local terms energy: -199.026530 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -65.199 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: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -780.447349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.447349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.891755 (E_RNA) where: Base-Base interactions energy: -573.714 where: short stacking energy: -233.140 Base-Backbone interact. energy: -0.398 local terms energy: -206.779626 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -750.141371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.141371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.821698 (E_RNA) where: Base-Base interactions energy: -537.068 where: short stacking energy: -213.785 Base-Backbone interact. energy: 0.235 local terms energy: -213.988379 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -62.015 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: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -881.084654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.084654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.240375 (E_RNA) where: Base-Base interactions energy: -629.031 where: short stacking energy: -254.872 Base-Backbone interact. energy: 0.870 local terms energy: -253.079858 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -72.398 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -866.207437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.207437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.038405 (E_RNA) where: Base-Base interactions energy: -622.670 where: short stacking energy: -259.089 Base-Backbone interact. energy: -0.265 local terms energy: -244.103683 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -73.699 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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -835.536469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.536469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.144858 (E_RNA) where: Base-Base interactions energy: -596.562 where: short stacking energy: -247.077 Base-Backbone interact. energy: -0.046 local terms energy: -239.537379 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -69.224 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: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -810.695077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.695077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.133563 (E_RNA) where: Base-Base interactions energy: -581.746 where: short stacking energy: -227.900 Base-Backbone interact. energy: 0.055 local terms energy: -229.443104 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -66.762 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -816.762201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.762201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.111095 (E_RNA) where: Base-Base interactions energy: -596.609 where: short stacking energy: -247.228 Base-Backbone interact. energy: -0.506 local terms energy: -219.995506 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -796.157860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.157860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.512655 (E_RNA) where: Base-Base interactions energy: -561.999 where: short stacking energy: -223.221 Base-Backbone interact. energy: 0.036 local terms energy: -234.550180 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -70.524 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: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -784.959770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.959770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.437416 (E_RNA) where: Base-Base interactions energy: -562.812 where: short stacking energy: -220.937 Base-Backbone interact. energy: -0.245 local terms energy: -222.380354 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -756.977948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.977948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.600759 (E_RNA) where: Base-Base interactions energy: -541.407 where: short stacking energy: -214.145 Base-Backbone interact. energy: -0.292 local terms energy: -215.901668 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -56.307 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: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -767.356230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.356230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.152211 (E_RNA) where: Base-Base interactions energy: -556.126 where: short stacking energy: -225.376 Base-Backbone interact. energy: -0.702 local terms energy: -211.324540 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -62.836 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: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -724.607114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.607114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.161352 (E_RNA) where: Base-Base interactions energy: -526.849 where: short stacking energy: -205.396 Base-Backbone interact. energy: -1.019 local terms energy: -197.293112 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -59.909 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -883.836105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.836105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.259232 (E_RNA) where: Base-Base interactions energy: -631.612 where: short stacking energy: -264.791 Base-Backbone interact. energy: -1.097 local terms energy: -251.550216 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -73.265 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -852.168429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.168429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.845537 (E_RNA) where: Base-Base interactions energy: -617.673 where: short stacking energy: -251.804 Base-Backbone interact. energy: -0.227 local terms energy: -234.945105 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -70.785 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -837.392003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.392003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.915302 (E_RNA) where: Base-Base interactions energy: -601.598 where: short stacking energy: -240.202 Base-Backbone interact. energy: 0.507 local terms energy: -236.824239 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -72.734 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -821.404044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.404044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.716577 (E_RNA) where: Base-Base interactions energy: -583.546 where: short stacking energy: -232.930 Base-Backbone interact. energy: -1.849 local terms energy: -236.322251 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -67.679 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -815.711337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.711337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.115880 (E_RNA) where: Base-Base interactions energy: -579.747 where: short stacking energy: -231.561 Base-Backbone interact. energy: -0.678 local terms energy: -235.690760 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -67.660 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -795.432666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.432666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.111574 (E_RNA) where: Base-Base interactions energy: -575.815 where: short stacking energy: -240.158 Base-Backbone interact. energy: 0.429 local terms energy: -220.725374 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -65.686 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -798.185419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.185419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.442625 (E_RNA) where: Base-Base interactions energy: -584.426 where: short stacking energy: -227.563 Base-Backbone interact. energy: 0.397 local terms energy: -214.412836 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -769.302785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.302785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.849475 (E_RNA) where: Base-Base interactions energy: -566.706 where: short stacking energy: -221.627 Base-Backbone interact. energy: -0.723 local terms energy: -202.420820 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -62.388 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -739.970628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.970628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.488396 (E_RNA) where: Base-Base interactions energy: -551.629 where: short stacking energy: -211.283 Base-Backbone interact. energy: 0.776 local terms energy: -189.635260 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -715.791579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.791579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.438364 (E_RNA) where: Base-Base interactions energy: -532.157 where: short stacking energy: -205.808 Base-Backbone interact. energy: -0.346 local terms energy: -184.934844 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -871.710694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.710694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.348648 (E_RNA) where: Base-Base interactions energy: -633.325 where: short stacking energy: -260.038 Base-Backbone interact. energy: -0.665 local terms energy: -238.358346 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -74.820 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: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -847.641477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.641477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.401165 (E_RNA) where: Base-Base interactions energy: -610.785 where: short stacking energy: -250.842 Base-Backbone interact. energy: -0.390 local terms energy: -237.226206 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -68.329 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: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -853.787264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.787264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.138701 (E_RNA) where: Base-Base interactions energy: -610.213 where: short stacking energy: -243.973 Base-Backbone interact. energy: -2.268 local terms energy: -241.657230 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -75.899 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -812.412051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.412051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.150757 (E_RNA) where: Base-Base interactions energy: -592.942 where: short stacking energy: -244.803 Base-Backbone interact. energy: -1.266 local terms energy: -218.942123 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -70.028 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -799.861527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.861527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.276080 (E_RNA) where: Base-Base interactions energy: -586.500 where: short stacking energy: -233.968 Base-Backbone interact. energy: -1.169 local terms energy: -212.606886 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -68.459 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: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -792.534339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.534339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.566468 (E_RNA) where: Base-Base interactions energy: -574.085 where: short stacking energy: -239.747 Base-Backbone interact. energy: -0.118 local terms energy: -219.363470 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -68.696 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: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -765.606778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.606778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.462136 (E_RNA) where: Base-Base interactions energy: -570.108 where: short stacking energy: -234.727 Base-Backbone interact. energy: -0.328 local terms energy: -196.026176 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -62.867 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: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -754.775014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.775014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.028612 (E_RNA) where: Base-Base interactions energy: -549.329 where: short stacking energy: -212.035 Base-Backbone interact. energy: -1.173 local terms energy: -204.526868 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -63.156 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -747.807368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.807368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.129539 (E_RNA) where: Base-Base interactions energy: -534.862 where: short stacking energy: -211.271 Base-Backbone interact. energy: -1.211 local terms energy: -212.056811 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -719.464259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.464259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.139032 (E_RNA) where: Base-Base interactions energy: -525.985 where: short stacking energy: -204.639 Base-Backbone interact. energy: -1.126 local terms energy: -193.027443 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -54.587 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: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -878.067432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.067432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.591419 (E_RNA) where: Base-Base interactions energy: -625.301 where: short stacking energy: -260.220 Base-Backbone interact. energy: -1.406 local terms energy: -251.884442 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -70.687 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -862.878752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.878752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.326285 (E_RNA) where: Base-Base interactions energy: -617.633 where: short stacking energy: -255.571 Base-Backbone interact. energy: -1.085 local terms energy: -244.607836 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -71.501 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: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -845.387628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.387628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.989615 (E_RNA) where: Base-Base interactions energy: -598.505 where: short stacking energy: -253.166 Base-Backbone interact. energy: -1.072 local terms energy: -246.413114 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -75.911 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -808.033441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.033441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.234196 (E_RNA) where: Base-Base interactions energy: -582.032 where: short stacking energy: -234.980 Base-Backbone interact. energy: 0.389 local terms energy: -226.590754 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -63.093 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -809.952422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.952422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.437790 (E_RNA) where: Base-Base interactions energy: -581.013 where: short stacking energy: -232.209 Base-Backbone interact. energy: -0.567 local terms energy: -228.857556 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -66.480 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -813.886451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.886451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.217828 (E_RNA) where: Base-Base interactions energy: -588.782 where: short stacking energy: -231.071 Base-Backbone interact. energy: -0.027 local terms energy: -225.409019 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -66.880 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -768.165766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.165766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.878390 (E_RNA) where: Base-Base interactions energy: -558.328 where: short stacking energy: -228.907 Base-Backbone interact. energy: -0.315 local terms energy: -210.235391 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -72.355 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -749.388246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.388246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.963371 (E_RNA) where: Base-Base interactions energy: -553.669 where: short stacking energy: -225.939 Base-Backbone interact. energy: -0.597 local terms energy: -195.697374 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -55.284 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: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -745.412630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.412630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.713322 (E_RNA) where: Base-Base interactions energy: -561.443 where: short stacking energy: -221.731 Base-Backbone interact. energy: -0.125 local terms energy: -185.145065 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -63.683 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: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -745.037576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.037576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.702822 (E_RNA) where: Base-Base interactions energy: -546.073 where: short stacking energy: -215.248 Base-Backbone interact. energy: -0.111 local terms energy: -199.518948 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -872.158007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.158007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.448428 (E_RNA) where: Base-Base interactions energy: -628.665 where: short stacking energy: -255.966 Base-Backbone interact. energy: -1.068 local terms energy: -242.715264 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -72.908 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -844.719597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.719597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.427929 (E_RNA) where: Base-Base interactions energy: -594.862 where: short stacking energy: -239.839 Base-Backbone interact. energy: -0.484 local terms energy: -250.081322 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -68.888 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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -827.258467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.258467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.888837 (E_RNA) where: Base-Base interactions energy: -589.041 where: short stacking energy: -239.057 Base-Backbone interact. energy: -0.171 local terms energy: -238.676385 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -71.383 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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -834.566377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.566377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.053843 (E_RNA) where: Base-Base interactions energy: -602.311 where: short stacking energy: -255.593 Base-Backbone interact. energy: -0.154 local terms energy: -232.588572 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -72.045 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: 136 Temperature: 1.100000 Total energy: -801.881606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.881606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.013709 (E_RNA) where: Base-Base interactions energy: -565.854 where: short stacking energy: -232.107 Base-Backbone interact. energy: -0.450 local terms energy: -236.710178 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -62.754 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -803.637435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.637435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.969781 (E_RNA) where: Base-Base interactions energy: -565.750 where: short stacking energy: -227.409 Base-Backbone interact. energy: -0.103 local terms energy: -238.116510 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -68.183 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -788.042959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.042959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.732663 (E_RNA) where: Base-Base interactions energy: -564.704 where: short stacking energy: -216.792 Base-Backbone interact. energy: -0.378 local terms energy: -223.650024 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -61.749 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -756.171592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.171592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.613349 (E_RNA) where: Base-Base interactions energy: -550.254 where: short stacking energy: -220.213 Base-Backbone interact. energy: -0.854 local terms energy: -205.505212 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -746.314812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.314812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.790134 (E_RNA) where: Base-Base interactions energy: -542.078 where: short stacking energy: -210.693 Base-Backbone interact. energy: -1.641 local terms energy: -203.070826 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -62.126 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: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -725.828732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.828732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.663093 (E_RNA) where: Base-Base interactions energy: -517.881 where: short stacking energy: -204.816 Base-Backbone interact. energy: -0.034 local terms energy: -208.747766 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -878.657488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.657488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.102282 (E_RNA) where: Base-Base interactions energy: -621.786 where: short stacking energy: -253.036 Base-Backbone interact. energy: -2.815 local terms energy: -254.500836 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -77.586 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -854.545090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.545090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.095377 (E_RNA) where: Base-Base interactions energy: -619.036 where: short stacking energy: -249.886 Base-Backbone interact. energy: -0.772 local terms energy: -235.287626 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -68.595 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -845.911754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.911754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.366053 (E_RNA) where: Base-Base interactions energy: -604.084 where: short stacking energy: -242.962 Base-Backbone interact. energy: -0.193 local terms energy: -242.089097 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -72.293 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: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -814.011479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.011479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.438377 (E_RNA) where: Base-Base interactions energy: -590.452 where: short stacking energy: -238.424 Base-Backbone interact. energy: 0.002 local terms energy: -223.987729 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -67.978 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -833.579715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.579715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.832616 (E_RNA) where: Base-Base interactions energy: -605.128 where: short stacking energy: -243.237 Base-Backbone interact. energy: -1.735 local terms energy: -226.970071 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -814.064334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.064334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.245274 (E_RNA) where: Base-Base interactions energy: -600.354 where: short stacking energy: -249.183 Base-Backbone interact. energy: -0.033 local terms energy: -213.858338 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -803.890369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.890369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.308067 (E_RNA) where: Base-Base interactions energy: -592.507 where: short stacking energy: -243.714 Base-Backbone interact. energy: -2.764 local terms energy: -209.036250 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -759.133668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.133668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.035621 (E_RNA) where: Base-Base interactions energy: -547.637 where: short stacking energy: -221.250 Base-Backbone interact. energy: -0.850 local terms energy: -211.548828 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -69.969 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -761.641472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.641472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.791478 (E_RNA) where: Base-Base interactions energy: -540.464 where: short stacking energy: -207.331 Base-Backbone interact. energy: 0.488 local terms energy: -221.815749 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -729.401498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.401498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.792568 (E_RNA) where: Base-Base interactions energy: -522.992 where: short stacking energy: -202.405 Base-Backbone interact. energy: -1.312 local terms energy: -205.488672 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -59.967 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -868.371505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.371505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.639511 (E_RNA) where: Base-Base interactions energy: -636.569 where: short stacking energy: -256.283 Base-Backbone interact. energy: -1.478 local terms energy: -230.592315 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -69.709 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -865.074074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.074074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.390161 (E_RNA) where: Base-Base interactions energy: -625.553 where: short stacking energy: -249.567 Base-Backbone interact. energy: -0.401 local terms energy: -239.435485 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -838.917289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.917289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.380996 (E_RNA) where: Base-Base interactions energy: -599.820 where: short stacking energy: -245.016 Base-Backbone interact. energy: -0.368 local terms energy: -239.192443 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -71.254 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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -823.087299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.087299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.501807 (E_RNA) where: Base-Base interactions energy: -593.687 where: short stacking energy: -242.192 Base-Backbone interact. energy: -0.185 local terms energy: -229.629411 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -67.239 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: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -813.605485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.605485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.965299 (E_RNA) where: Base-Base interactions energy: -582.068 where: short stacking energy: -228.882 Base-Backbone interact. energy: 0.202 local terms energy: -232.099421 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -788.549828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.549828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.770571 (E_RNA) where: Base-Base interactions energy: -574.070 where: short stacking energy: -226.755 Base-Backbone interact. energy: -0.904 local terms energy: -213.796708 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -67.655 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: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -772.444168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.444168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.007471 (E_RNA) where: Base-Base interactions energy: -550.787 where: short stacking energy: -228.255 Base-Backbone interact. energy: -1.233 local terms energy: -220.987663 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -71.082 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: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -766.534498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.534498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.361206 (E_RNA) where: Base-Base interactions energy: -556.338 where: short stacking energy: -228.062 Base-Backbone interact. energy: -1.302 local terms energy: -209.721002 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -62.755 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: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -755.051623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.051623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.859812 (E_RNA) where: Base-Base interactions energy: -552.962 where: short stacking energy: -220.230 Base-Backbone interact. energy: 5.419 local terms energy: -208.316569 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -64.602 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: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -713.406436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.406436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.564681 (E_RNA) where: Base-Base interactions energy: -526.573 where: short stacking energy: -217.961 Base-Backbone interact. energy: 0.021 local terms energy: -188.012395 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -58.610 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: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -861.033264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.033264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.297254 (E_RNA) where: Base-Base interactions energy: -610.697 where: short stacking energy: -257.576 Base-Backbone interact. energy: -0.011 local terms energy: -250.589657 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -72.164 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -866.193749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.193749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.743838 (E_RNA) where: Base-Base interactions energy: -625.505 where: short stacking energy: -257.722 Base-Backbone interact. energy: -1.564 local terms energy: -239.674994 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -72.653 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -827.211463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.211463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.442108 (E_RNA) where: Base-Base interactions energy: -593.707 where: short stacking energy: -229.401 Base-Backbone interact. energy: -0.206 local terms energy: -233.528777 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -68.193 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: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -832.379737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.379737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.014005 (E_RNA) where: Base-Base interactions energy: -597.023 where: short stacking energy: -245.077 Base-Backbone interact. energy: -1.898 local terms energy: -234.092572 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -70.884 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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -811.582635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.582635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.826685 (E_RNA) where: Base-Base interactions energy: -595.333 where: short stacking energy: -238.718 Base-Backbone interact. energy: -0.164 local terms energy: -216.329037 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -65.501 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: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -810.768279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.768279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.669072 (E_RNA) where: Base-Base interactions energy: -583.737 where: short stacking energy: -243.984 Base-Backbone interact. energy: -0.185 local terms energy: -227.746310 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -69.942 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: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -783.576870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.576870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.469994 (E_RNA) where: Base-Base interactions energy: -563.056 where: short stacking energy: -228.474 Base-Backbone interact. energy: -0.127 local terms energy: -221.286340 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -67.063 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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -768.527015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.527015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.036204 (E_RNA) where: Base-Base interactions energy: -563.311 where: short stacking energy: -224.382 Base-Backbone interact. energy: -0.775 local terms energy: -204.950514 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -64.301 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -750.076190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.076190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.766446 (E_RNA) where: Base-Base interactions energy: -562.878 where: short stacking energy: -224.620 Base-Backbone interact. energy: 1.763 local terms energy: -189.651161 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -736.070736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.070736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.824578 (E_RNA) where: Base-Base interactions energy: -528.186 where: short stacking energy: -205.266 Base-Backbone interact. energy: 0.542 local terms energy: -209.179943 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -59.426 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -868.170289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.170289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.738061 (E_RNA) where: Base-Base interactions energy: -606.995 where: short stacking energy: -245.947 Base-Backbone interact. energy: -1.107 local terms energy: -260.636386 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -70.344 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -857.749985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.749985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.039324 (E_RNA) where: Base-Base interactions energy: -607.912 where: short stacking energy: -251.417 Base-Backbone interact. energy: -2.448 local terms energy: -247.678753 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -76.110 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: 140 Temperature: 1.000000 Total energy: -837.610378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.610378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.083856 (E_RNA) where: Base-Base interactions energy: -594.980 where: short stacking energy: -248.253 Base-Backbone interact. energy: -0.503 local terms energy: -242.601687 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -74.712 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -828.552237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.552237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.919454 (E_RNA) where: Base-Base interactions energy: -602.996 where: short stacking energy: -250.287 Base-Backbone interact. energy: -0.114 local terms energy: -225.809484 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -71.081 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -804.015971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.015971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.528107 (E_RNA) where: Base-Base interactions energy: -585.307 where: short stacking energy: -242.159 Base-Backbone interact. energy: -0.182 local terms energy: -219.039135 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -68.826 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -794.391114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.391114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.952768 (E_RNA) where: Base-Base interactions energy: -580.321 where: short stacking energy: -234.668 Base-Backbone interact. energy: -0.826 local terms energy: -213.805619 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -60.803 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -780.068339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.068339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.657974 (E_RNA) where: Base-Base interactions energy: -558.997 where: short stacking energy: -232.468 Base-Backbone interact. energy: -0.717 local terms energy: -220.943892 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -73.639 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -761.354642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.354642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.604188 (E_RNA) where: Base-Base interactions energy: -557.348 where: short stacking energy: -224.301 Base-Backbone interact. energy: -0.127 local terms energy: -204.129672 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -60.633 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -746.349613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.349613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.075900 (E_RNA) where: Base-Base interactions energy: -528.366 where: short stacking energy: -212.268 Base-Backbone interact. energy: -0.693 local terms energy: -218.016657 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -746.427820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.427820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.040859 (E_RNA) where: Base-Base interactions energy: -532.156 where: short stacking energy: -210.437 Base-Backbone interact. energy: -0.768 local terms energy: -214.116920 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -59.561 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: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -878.404480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.404480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.716058 (E_RNA) where: Base-Base interactions energy: -625.196 where: short stacking energy: -257.419 Base-Backbone interact. energy: 0.993 local terms energy: -254.513198 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -72.602 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -850.257469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.257469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.500754 (E_RNA) where: Base-Base interactions energy: -609.348 where: short stacking energy: -252.970 Base-Backbone interact. energy: -1.488 local terms energy: -239.664465 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -76.008 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: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -832.486033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.486033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.134253 (E_RNA) where: Base-Base interactions energy: -598.101 where: short stacking energy: -248.811 Base-Backbone interact. energy: -0.322 local terms energy: -234.710904 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -74.621 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -816.228573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.228573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.476888 (E_RNA) where: Base-Base interactions energy: -578.248 where: short stacking energy: -233.897 Base-Backbone interact. energy: -1.985 local terms energy: -236.243744 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -71.671 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: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -803.234457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.234457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.942317 (E_RNA) where: Base-Base interactions energy: -575.671 where: short stacking energy: -235.762 Base-Backbone interact. energy: -1.055 local terms energy: -227.215893 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -70.442 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: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -783.825222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.825222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.117817 (E_RNA) where: Base-Base interactions energy: -578.321 where: short stacking energy: -234.161 Base-Backbone interact. energy: -1.141 local terms energy: -204.655776 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -62.980 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -775.192819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.192819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.417828 (E_RNA) where: Base-Base interactions energy: -563.194 where: short stacking energy: -223.281 Base-Backbone interact. energy: -1.678 local terms energy: -210.545432 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -68.414 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -766.616295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.616295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.115836 (E_RNA) where: Base-Base interactions energy: -559.558 where: short stacking energy: -234.862 Base-Backbone interact. energy: -1.038 local terms energy: -207.520454 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -62.097 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: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -738.133360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.133360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.506476 (E_RNA) where: Base-Base interactions energy: -535.375 where: short stacking energy: -221.642 Base-Backbone interact. energy: 0.752 local terms energy: -204.883183 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -65.987 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: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -747.796416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.796416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.861887 (E_RNA) where: Base-Base interactions energy: -535.390 where: short stacking energy: -223.269 Base-Backbone interact. energy: -0.495 local terms energy: -212.976967 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -63.834 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: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -862.129696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.129696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.424950 (E_RNA) where: Base-Base interactions energy: -616.144 where: short stacking energy: -256.429 Base-Backbone interact. energy: -0.378 local terms energy: -245.903089 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -862.880649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.880649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.255559 (E_RNA) where: Base-Base interactions energy: -620.044 where: short stacking energy: -248.684 Base-Backbone interact. energy: -0.275 local terms energy: -242.936474 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -67.320 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -820.309388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.309388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.813381 (E_RNA) where: Base-Base interactions energy: -588.577 where: short stacking energy: -238.798 Base-Backbone interact. energy: -0.166 local terms energy: -232.070809 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -66.346 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: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -813.423691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.423691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.833489 (E_RNA) where: Base-Base interactions energy: -591.151 where: short stacking energy: -233.025 Base-Backbone interact. energy: -0.716 local terms energy: -221.966585 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -64.819 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: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -804.648538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.648538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.113980 (E_RNA) where: Base-Base interactions energy: -592.003 where: short stacking energy: -232.086 Base-Backbone interact. energy: -0.237 local terms energy: -212.873430 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -65.568 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: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -782.040527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.040527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.462743 (E_RNA) where: Base-Base interactions energy: -568.751 where: short stacking energy: -226.880 Base-Backbone interact. energy: -1.878 local terms energy: -211.833884 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -62.401 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -780.823277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.823277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.248601 (E_RNA) where: Base-Base interactions energy: -557.653 where: short stacking energy: -222.136 Base-Backbone interact. energy: 0.078 local terms energy: -223.673935 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -764.542085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.542085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.210939 (E_RNA) where: Base-Base interactions energy: -554.012 where: short stacking energy: -226.058 Base-Backbone interact. energy: -0.949 local terms energy: -210.249755 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -65.528 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: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -746.572283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.572283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.093130 (E_RNA) where: Base-Base interactions energy: -533.887 where: short stacking energy: -214.495 Base-Backbone interact. energy: -0.745 local terms energy: -212.461929 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -740.364135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.364135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.861415 (E_RNA) where: Base-Base interactions energy: -539.844 where: short stacking energy: -214.257 Base-Backbone interact. energy: -0.017 local terms energy: -201.000349 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -57.233 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -862.816557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.816557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.032674 (E_RNA) where: Base-Base interactions energy: -615.715 where: short stacking energy: -260.060 Base-Backbone interact. energy: -0.009 local terms energy: -247.309419 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -852.231238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.231238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.372867 (E_RNA) where: Base-Base interactions energy: -611.734 where: short stacking energy: -249.700 Base-Backbone interact. energy: -1.736 local terms energy: -238.902501 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -73.260 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -840.307757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.307757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.582488 (E_RNA) where: Base-Base interactions energy: -614.363 where: short stacking energy: -250.541 Base-Backbone interact. energy: -0.111 local terms energy: -226.108865 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -71.693 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: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -822.694864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.694864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.608087 (E_RNA) where: Base-Base interactions energy: -590.585 where: short stacking energy: -234.846 Base-Backbone interact. energy: -0.751 local terms energy: -232.272038 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -63.646 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -816.296528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.296528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.707518 (E_RNA) where: Base-Base interactions energy: -588.985 where: short stacking energy: -245.185 Base-Backbone interact. energy: -0.088 local terms energy: -227.635003 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -69.556 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -792.483543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.483543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.550622 (E_RNA) where: Base-Base interactions energy: -571.753 where: short stacking energy: -240.516 Base-Backbone interact. energy: -0.032 local terms energy: -221.765587 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -68.051 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -778.754247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.754247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.987382 (E_RNA) where: Base-Base interactions energy: -570.583 where: short stacking energy: -224.691 Base-Backbone interact. energy: 0.172 local terms energy: -209.576408 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -65.937 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: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -774.393428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.393428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.724214 (E_RNA) where: Base-Base interactions energy: -561.211 where: short stacking energy: -215.878 Base-Backbone interact. energy: -1.068 local terms energy: -212.444933 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -66.078 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: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -749.080497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.080497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.503344 (E_RNA) where: Base-Base interactions energy: -538.493 where: short stacking energy: -212.669 Base-Backbone interact. energy: -0.355 local terms energy: -210.655232 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -54.735 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -725.175853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.175853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.692049 (E_RNA) where: Base-Base interactions energy: -531.236 where: short stacking energy: -206.581 Base-Backbone interact. energy: -0.144 local terms energy: -194.312329 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -58.736 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: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -868.386764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.386764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.966132 (E_RNA) where: Base-Base interactions energy: -615.135 where: short stacking energy: -247.041 Base-Backbone interact. energy: -2.514 local terms energy: -251.316614 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -71.816 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -859.225610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.225610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.804486 (E_RNA) where: Base-Base interactions energy: -604.449 where: short stacking energy: -252.794 Base-Backbone interact. energy: -0.187 local terms energy: -255.168764 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -70.374 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -855.924643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.924643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.192436 (E_RNA) where: Base-Base interactions energy: -609.718 where: short stacking energy: -256.620 Base-Backbone interact. energy: -0.880 local terms energy: -245.593705 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -72.235 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -820.612741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.612741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.775499 (E_RNA) where: Base-Base interactions energy: -596.617 where: short stacking energy: -233.290 Base-Backbone interact. energy: -0.923 local terms energy: -223.234672 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -67.640 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -809.460755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.460755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.998181 (E_RNA) where: Base-Base interactions energy: -582.922 where: short stacking energy: -248.227 Base-Backbone interact. energy: -0.355 local terms energy: -226.720330 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -70.286 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -795.396640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.396640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.296012 (E_RNA) where: Base-Base interactions energy: -578.992 where: short stacking energy: -234.424 Base-Backbone interact. energy: -0.085 local terms energy: -217.219171 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -70.603 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: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -796.506866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.506866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.811400 (E_RNA) where: Base-Base interactions energy: -566.478 where: short stacking energy: -235.382 Base-Backbone interact. energy: -0.232 local terms energy: -230.102220 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -67.834 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -754.846008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.846008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.450417 (E_RNA) where: Base-Base interactions energy: -545.459 where: short stacking energy: -225.096 Base-Backbone interact. energy: 1.042 local terms energy: -211.032969 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -64.390 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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -762.788464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.788464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.394636 (E_RNA) where: Base-Base interactions energy: -563.196 where: short stacking energy: -235.742 Base-Backbone interact. energy: 0.347 local terms energy: -200.545722 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -727.816911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.816911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.529453 (E_RNA) where: Base-Base interactions energy: -525.081 where: short stacking energy: -212.269 Base-Backbone interact. energy: -0.094 local terms energy: -203.354749 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -880.308979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.308979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.628422 (E_RNA) where: Base-Base interactions energy: -636.127 where: short stacking energy: -251.886 Base-Backbone interact. energy: -1.737 local terms energy: -242.763595 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -75.195 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -867.107993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.107993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.747154 (E_RNA) where: Base-Base interactions energy: -623.273 where: short stacking energy: -250.961 Base-Backbone interact. energy: -0.762 local terms energy: -243.712042 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -73.218 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -845.797905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.797905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.085616 (E_RNA) where: Base-Base interactions energy: -611.008 where: short stacking energy: -251.351 Base-Backbone interact. energy: -0.363 local terms energy: -234.714520 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -70.214 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: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -834.409626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.409626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.607040 (E_RNA) where: Base-Base interactions energy: -594.879 where: short stacking energy: -253.489 Base-Backbone interact. energy: -0.436 local terms energy: -239.292123 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -71.453 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -810.361438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.361438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.689319 (E_RNA) where: Base-Base interactions energy: -578.527 where: short stacking energy: -231.171 Base-Backbone interact. energy: -1.604 local terms energy: -230.558826 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -68.333 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -785.506954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.506954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.408847 (E_RNA) where: Base-Base interactions energy: -576.599 where: short stacking energy: -235.103 Base-Backbone interact. energy: -1.689 local terms energy: -208.121096 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -762.370528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.370528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.110565 (E_RNA) where: Base-Base interactions energy: -562.058 where: short stacking energy: -220.869 Base-Backbone interact. energy: 0.152 local terms energy: -201.204600 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -756.616329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.616329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.312506 (E_RNA) where: Base-Base interactions energy: -543.269 where: short stacking energy: -216.359 Base-Backbone interact. energy: -0.535 local terms energy: -213.508274 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -65.416 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -716.325614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.325614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.711924 (E_RNA) where: Base-Base interactions energy: -518.853 where: short stacking energy: -191.977 Base-Backbone interact. energy: -0.610 local terms energy: -197.249126 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -729.581393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.581393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.788231 (E_RNA) where: Base-Base interactions energy: -542.320 where: short stacking energy: -212.049 Base-Backbone interact. energy: -1.016 local terms energy: -187.452156 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -882.293728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.293728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.528474 (E_RNA) where: Base-Base interactions energy: -638.545 where: short stacking energy: -251.099 Base-Backbone interact. energy: -1.020 local terms energy: -242.963311 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -72.676 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: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -866.460900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.460900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.852984 (E_RNA) where: Base-Base interactions energy: -617.315 where: short stacking energy: -246.582 Base-Backbone interact. energy: -1.876 local terms energy: -247.661468 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -73.764 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: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -850.191604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.191604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.859028 (E_RNA) where: Base-Base interactions energy: -601.313 where: short stacking energy: -255.439 Base-Backbone interact. energy: -1.028 local terms energy: -248.518059 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -71.385 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: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -819.852570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.852570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.479627 (E_RNA) where: Base-Base interactions energy: -589.915 where: short stacking energy: -246.085 Base-Backbone interact. energy: -0.103 local terms energy: -230.461009 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -814.099944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.099944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.558438 (E_RNA) where: Base-Base interactions energy: -587.533 where: short stacking energy: -244.739 Base-Backbone interact. energy: 0.319 local terms energy: -227.344372 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -69.008 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: 146 Temperature: 1.150000 Total energy: -811.281982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.281982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.772974 (E_RNA) where: Base-Base interactions energy: -571.700 where: short stacking energy: -235.555 Base-Backbone interact. energy: -0.628 local terms energy: -239.444532 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -784.115712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.115712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.353855 (E_RNA) where: Base-Base interactions energy: -568.353 where: short stacking energy: -229.438 Base-Backbone interact. energy: -0.825 local terms energy: -215.176711 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -750.657227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.657227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.069176 (E_RNA) where: Base-Base interactions energy: -555.596 where: short stacking energy: -222.442 Base-Backbone interact. energy: -1.851 local terms energy: -194.621898 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -729.082648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.082648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.998818 (E_RNA) where: Base-Base interactions energy: -525.402 where: short stacking energy: -208.925 Base-Backbone interact. energy: -0.135 local terms energy: -204.461085 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -708.864897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.864897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.054862 (E_RNA) where: Base-Base interactions energy: -535.795 where: short stacking energy: -199.382 Base-Backbone interact. energy: 0.415 local terms energy: -173.674515 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -873.489939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.489939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.724099 (E_RNA) where: Base-Base interactions energy: -635.924 where: short stacking energy: -254.644 Base-Backbone interact. energy: -0.724 local terms energy: -237.076126 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -71.865 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: 147 Temperature: 0.950000 Total energy: -863.910296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.910296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.100752 (E_RNA) where: Base-Base interactions energy: -626.800 where: short stacking energy: -247.519 Base-Backbone interact. energy: -1.415 local terms energy: -235.885680 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -847.691710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.691710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.037011 (E_RNA) where: Base-Base interactions energy: -614.004 where: short stacking energy: -249.649 Base-Backbone interact. energy: -0.653 local terms energy: -233.380748 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -73.856 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -816.878200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.878200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.444232 (E_RNA) where: Base-Base interactions energy: -578.034 where: short stacking energy: -238.140 Base-Backbone interact. energy: 0.192 local terms energy: -239.601948 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -68.958 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: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -819.195106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.195106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.068392 (E_RNA) where: Base-Base interactions energy: -589.314 where: short stacking energy: -229.994 Base-Backbone interact. energy: -1.701 local terms energy: -229.053601 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -776.220356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.220356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.929502 (E_RNA) where: Base-Base interactions energy: -556.109 where: short stacking energy: -217.835 Base-Backbone interact. energy: -1.321 local terms energy: -219.499429 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -781.650506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.650506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.890225 (E_RNA) where: Base-Base interactions energy: -578.040 where: short stacking energy: -241.938 Base-Backbone interact. energy: -0.933 local terms energy: -202.917470 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -738.283198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.283198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.922895 (E_RNA) where: Base-Base interactions energy: -534.500 where: short stacking energy: -211.360 Base-Backbone interact. energy: -1.567 local terms energy: -202.856241 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -61.148 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -739.081652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.081652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.732424 (E_RNA) where: Base-Base interactions energy: -543.932 where: short stacking energy: -214.476 Base-Backbone interact. energy: -0.364 local terms energy: -195.436343 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -59.800 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -723.477533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.477533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.011183 (E_RNA) where: Base-Base interactions energy: -543.061 where: short stacking energy: -222.475 Base-Backbone interact. energy: -0.323 local terms energy: -180.627295 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -60.331 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: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -876.342956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.342956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.485316 (E_RNA) where: Base-Base interactions energy: -628.876 where: short stacking energy: -254.363 Base-Backbone interact. energy: -1.795 local terms energy: -245.814651 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -852.496884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.496884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.759136 (E_RNA) where: Base-Base interactions energy: -608.482 where: short stacking energy: -254.529 Base-Backbone interact. energy: -0.895 local terms energy: -243.381850 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -69.070 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -854.887819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.887819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.368097 (E_RNA) where: Base-Base interactions energy: -605.930 where: short stacking energy: -241.810 Base-Backbone interact. energy: -1.923 local terms energy: -247.514238 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -70.778 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: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -810.650154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.650154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.953599 (E_RNA) where: Base-Base interactions energy: -573.210 where: short stacking energy: -233.409 Base-Backbone interact. energy: -0.863 local terms energy: -236.881480 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -66.919 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: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -820.123795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.123795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.451266 (E_RNA) where: Base-Base interactions energy: -604.213 where: short stacking energy: -242.893 Base-Backbone interact. energy: -1.051 local terms energy: -215.187142 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -66.586 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -805.470153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.470153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.186197 (E_RNA) where: Base-Base interactions energy: -574.210 where: short stacking energy: -234.817 Base-Backbone interact. energy: 0.642 local terms energy: -232.617611 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -70.317 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: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -792.871803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.871803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.683394 (E_RNA) where: Base-Base interactions energy: -573.595 where: short stacking energy: -231.135 Base-Backbone interact. energy: -0.431 local terms energy: -219.657453 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -65.974 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: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -755.114837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.114837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.696878 (E_RNA) where: Base-Base interactions energy: -556.955 where: short stacking energy: -223.318 Base-Backbone interact. energy: 1.970 local terms energy: -200.712225 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -64.223 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: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -738.472231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.472231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.023371 (E_RNA) where: Base-Base interactions energy: -540.091 where: short stacking energy: -211.270 Base-Backbone interact. energy: 0.388 local terms energy: -199.319526 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -725.806225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.806225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.499720 (E_RNA) where: Base-Base interactions energy: -537.399 where: short stacking energy: -208.360 Base-Backbone interact. energy: 3.212 local terms energy: -192.313326 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -874.534993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.534993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.777251 (E_RNA) where: Base-Base interactions energy: -627.112 where: short stacking energy: -244.718 Base-Backbone interact. energy: -1.171 local terms energy: -246.493982 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -72.931 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -873.537589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.537589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.094930 (E_RNA) where: Base-Base interactions energy: -618.655 where: short stacking energy: -251.846 Base-Backbone interact. energy: 0.389 local terms energy: -255.828555 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -71.884 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: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -851.404226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.404226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.810280 (E_RNA) where: Base-Base interactions energy: -606.607 where: short stacking energy: -248.476 Base-Backbone interact. energy: -1.320 local terms energy: -243.882738 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -71.931 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -812.816484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.816484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.225043 (E_RNA) where: Base-Base interactions energy: -591.002 where: short stacking energy: -231.237 Base-Backbone interact. energy: -2.126 local terms energy: -220.096886 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -813.564015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.564015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.767873 (E_RNA) where: Base-Base interactions energy: -585.823 where: short stacking energy: -235.466 Base-Backbone interact. energy: -2.165 local terms energy: -225.779629 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -73.842 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -775.207033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.207033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.051234 (E_RNA) where: Base-Base interactions energy: -560.275 where: short stacking energy: -225.197 Base-Backbone interact. energy: -0.705 local terms energy: -215.071437 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -66.005 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -790.488036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.488036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.992644 (E_RNA) where: Base-Base interactions energy: -568.302 where: short stacking energy: -237.541 Base-Backbone interact. energy: -0.704 local terms energy: -221.986652 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -69.880 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -786.541217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.541217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.234789 (E_RNA) where: Base-Base interactions energy: -563.565 where: short stacking energy: -237.296 Base-Backbone interact. energy: -0.248 local terms energy: -223.421375 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -67.854 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -737.156135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.156135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.829552 (E_RNA) where: Base-Base interactions energy: -541.397 where: short stacking energy: -219.671 Base-Backbone interact. energy: -0.495 local terms energy: -195.937345 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -59.488 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: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -730.093471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.093471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.232666 (E_RNA) where: Base-Base interactions energy: -535.651 where: short stacking energy: -218.605 Base-Backbone interact. energy: 1.545 local terms energy: -197.126337 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -59.103 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: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -882.805186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.805186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.000082 (E_RNA) where: Base-Base interactions energy: -633.770 where: short stacking energy: -256.901 Base-Backbone interact. energy: -0.005 local terms energy: -249.224939 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -863.557046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.557046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.763076 (E_RNA) where: Base-Base interactions energy: -614.207 where: short stacking energy: -252.119 Base-Backbone interact. energy: -0.061 local terms energy: -249.494850 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -73.056 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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -843.636889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.636889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.470923 (E_RNA) where: Base-Base interactions energy: -597.541 where: short stacking energy: -253.929 Base-Backbone interact. energy: -0.415 local terms energy: -246.514896 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -823.326999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.326999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.106524 (E_RNA) where: Base-Base interactions energy: -583.850 where: short stacking energy: -241.775 Base-Backbone interact. energy: -0.165 local terms energy: -240.091528 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -68.191 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: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -834.701686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.701686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.352459 (E_RNA) where: Base-Base interactions energy: -600.064 where: short stacking energy: -233.013 Base-Backbone interact. energy: -1.018 local terms energy: -234.270201 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -65.296 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: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -777.701406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.701406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.796596 (E_RNA) where: Base-Base interactions energy: -559.754 where: short stacking energy: -222.407 Base-Backbone interact. energy: -0.572 local terms energy: -218.470188 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -782.737281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.737281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.239832 (E_RNA) where: Base-Base interactions energy: -561.614 where: short stacking energy: -218.461 Base-Backbone interact. energy: -1.402 local terms energy: -220.224253 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -64.224 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -761.857777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.857777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.261065 (E_RNA) where: Base-Base interactions energy: -551.904 where: short stacking energy: -218.659 Base-Backbone interact. energy: 0.166 local terms energy: -210.522527 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -65.825 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: 150 Temperature: 1.300000 Total energy: -747.260278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.260278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.631996 (E_RNA) where: Base-Base interactions energy: -549.078 where: short stacking energy: -212.968 Base-Backbone interact. energy: -0.770 local terms energy: -197.784486 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -56.065 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: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -722.888513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.888513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.751716 (E_RNA) where: Base-Base interactions energy: -535.888 where: short stacking energy: -204.659 Base-Backbone interact. energy: 4.696 local terms energy: -192.559702 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -56.942 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: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -876.315171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.315171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.750761 (E_RNA) where: Base-Base interactions energy: -641.312 where: short stacking energy: -257.478 Base-Backbone interact. energy: -1.953 local terms energy: -233.485501 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -69.902 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: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -864.704942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.704942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.959767 (E_RNA) where: Base-Base interactions energy: -630.462 where: short stacking energy: -250.590 Base-Backbone interact. energy: -1.100 local terms energy: -233.397833 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -849.503340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.503340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.974850 (E_RNA) where: Base-Base interactions energy: -598.907 where: short stacking energy: -254.565 Base-Backbone interact. energy: -1.248 local terms energy: -249.818976 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -75.462 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: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -833.979419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.979419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.566526 (E_RNA) where: Base-Base interactions energy: -607.370 where: short stacking energy: -254.451 Base-Backbone interact. energy: -0.213 local terms energy: -226.983748 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -69.782 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: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -825.445682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.445682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.059789 (E_RNA) where: Base-Base interactions energy: -602.013 where: short stacking energy: -240.714 Base-Backbone interact. energy: -0.307 local terms energy: -223.739741 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -69.447 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: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -782.743243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.743243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.802267 (E_RNA) where: Base-Base interactions energy: -560.065 where: short stacking energy: -232.018 Base-Backbone interact. energy: -0.804 local terms energy: -222.933681 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -71.730 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -778.549845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.549845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.000065 (E_RNA) where: Base-Base interactions energy: -559.713 where: short stacking energy: -225.691 Base-Backbone interact. energy: -1.329 local terms energy: -217.958297 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -63.634 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: 151 Temperature: 1.250000 Total energy: -758.224828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.224828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.358603 (E_RNA) where: Base-Base interactions energy: -550.035 where: short stacking energy: -220.168 Base-Backbone interact. energy: -0.780 local terms energy: -207.543631 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -746.589660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.589660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.449710 (E_RNA) where: Base-Base interactions energy: -540.763 where: short stacking energy: -223.665 Base-Backbone interact. energy: -0.273 local terms energy: -206.413065 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -736.962743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.962743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.663789 (E_RNA) where: Base-Base interactions energy: -531.157 where: short stacking energy: -215.671 Base-Backbone interact. energy: -0.274 local terms energy: -206.233292 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -64.364 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: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -863.136421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.136421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.601816 (E_RNA) where: Base-Base interactions energy: -619.969 where: short stacking energy: -259.416 Base-Backbone interact. energy: -1.004 local terms energy: -242.628746 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -73.788 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -853.746602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.746602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.824601 (E_RNA) where: Base-Base interactions energy: -610.161 where: short stacking energy: -253.751 Base-Backbone interact. energy: -0.792 local terms energy: -243.871234 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -70.614 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -841.851652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.851652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.353814 (E_RNA) where: Base-Base interactions energy: -601.581 where: short stacking energy: -252.418 Base-Backbone interact. energy: -1.352 local terms energy: -239.421082 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -69.773 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: 152 Temperature: 1.050000 Total energy: -832.136546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.136546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.592627 (E_RNA) where: Base-Base interactions energy: -613.277 where: short stacking energy: -253.973 Base-Backbone interact. energy: -0.914 local terms energy: -218.401567 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -71.860 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: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -807.421160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.421160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.059715 (E_RNA) where: Base-Base interactions energy: -585.488 where: short stacking energy: -248.232 Base-Backbone interact. energy: -0.232 local terms energy: -222.339073 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -69.818 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -802.472388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.472388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.944947 (E_RNA) where: Base-Base interactions energy: -573.258 where: short stacking energy: -239.152 Base-Backbone interact. energy: -0.978 local terms energy: -228.708526 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -77.366 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: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -796.658764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.658764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.173065 (E_RNA) where: Base-Base interactions energy: -582.421 where: short stacking energy: -233.572 Base-Backbone interact. energy: -0.644 local terms energy: -214.108419 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -68.524 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: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -753.995279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.995279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.350758 (E_RNA) where: Base-Base interactions energy: -548.330 where: short stacking energy: -207.626 Base-Backbone interact. energy: -0.435 local terms energy: -205.585330 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -60.720 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: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -751.698996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.698996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.273465 (E_RNA) where: Base-Base interactions energy: -538.281 where: short stacking energy: -214.063 Base-Backbone interact. energy: -1.342 local terms energy: -213.650684 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -58.443 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -755.006128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.006128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.422095 (E_RNA) where: Base-Base interactions energy: -537.108 where: short stacking energy: -212.661 Base-Backbone interact. energy: -0.938 local terms energy: -217.376128 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -884.599130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.599130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.746741 (E_RNA) where: Base-Base interactions energy: -625.240 where: short stacking energy: -262.750 Base-Backbone interact. energy: -0.942 local terms energy: -258.564299 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -75.375 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -843.184168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.184168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.741883 (E_RNA) where: Base-Base interactions energy: -599.793 where: short stacking energy: -249.962 Base-Backbone interact. energy: -0.742 local terms energy: -243.207239 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -70.629 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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -834.085074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.085074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.390207 (E_RNA) where: Base-Base interactions energy: -599.977 where: short stacking energy: -244.610 Base-Backbone interact. energy: -1.343 local terms energy: -233.070201 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -68.888 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -812.680864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.680864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.543559 (E_RNA) where: Base-Base interactions energy: -572.875 where: short stacking energy: -233.269 Base-Backbone interact. energy: -0.083 local terms energy: -240.586539 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -67.100 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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -824.586971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.586971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.016577 (E_RNA) where: Base-Base interactions energy: -587.954 where: short stacking energy: -236.047 Base-Backbone interact. energy: 0.056 local terms energy: -237.118448 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -790.559290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.559290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.066622 (E_RNA) where: Base-Base interactions energy: -557.748 where: short stacking energy: -217.715 Base-Backbone interact. energy: -0.690 local terms energy: -232.628216 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -68.303 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -787.042705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.042705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.365537 (E_RNA) where: Base-Base interactions energy: -570.145 where: short stacking energy: -225.096 Base-Backbone interact. energy: -1.279 local terms energy: -215.941460 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -756.695382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.695382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.173980 (E_RNA) where: Base-Base interactions energy: -565.735 where: short stacking energy: -232.811 Base-Backbone interact. energy: -1.454 local terms energy: -189.985181 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -62.226 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -737.759609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.759609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.181640 (E_RNA) where: Base-Base interactions energy: -531.207 where: short stacking energy: -209.843 Base-Backbone interact. energy: -0.260 local terms energy: -206.715189 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -760.565207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.565207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.161190 (E_RNA) where: Base-Base interactions energy: -547.363 where: short stacking energy: -223.984 Base-Backbone interact. energy: -0.310 local terms energy: -213.487550 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -64.818 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -871.900011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.900011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.991906 (E_RNA) where: Base-Base interactions energy: -622.318 where: short stacking energy: -256.546 Base-Backbone interact. energy: -1.910 local terms energy: -247.764702 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -75.123 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: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -848.663779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.663779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.280115 (E_RNA) where: Base-Base interactions energy: -601.352 where: short stacking energy: -253.855 Base-Backbone interact. energy: -1.372 local terms energy: -246.556481 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -69.476 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -824.539449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.539449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.242825 (E_RNA) where: Base-Base interactions energy: -592.292 where: short stacking energy: -245.311 Base-Backbone interact. energy: -0.493 local terms energy: -232.457559 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -73.400 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -826.271950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.271950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.640967 (E_RNA) where: Base-Base interactions energy: -587.658 where: short stacking energy: -242.855 Base-Backbone interact. energy: -0.920 local terms energy: -238.062664 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -71.052 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -811.591321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.591321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.440001 (E_RNA) where: Base-Base interactions energy: -585.617 where: short stacking energy: -251.529 Base-Backbone interact. energy: -0.233 local terms energy: -226.589652 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -72.906 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -797.255575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.255575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.625710 (E_RNA) where: Base-Base interactions energy: -572.520 where: short stacking energy: -231.264 Base-Backbone interact. energy: -1.087 local terms energy: -224.018837 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -66.788 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -788.558708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.558708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.166745 (E_RNA) where: Base-Base interactions energy: -564.584 where: short stacking energy: -221.469 Base-Backbone interact. energy: -1.527 local terms energy: -223.055332 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -70.568 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: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -761.299780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.299780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.565023 (E_RNA) where: Base-Base interactions energy: -546.909 where: short stacking energy: -216.416 Base-Backbone interact. energy: -1.032 local terms energy: -213.623493 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -740.315780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.315780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.525385 (E_RNA) where: Base-Base interactions energy: -538.563 where: short stacking energy: -212.016 Base-Backbone interact. energy: -0.598 local terms energy: -202.364485 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -60.124 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: 154 Temperature: 1.350000 Total energy: -726.369226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.369226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.828263 (E_RNA) where: Base-Base interactions energy: -535.430 where: short stacking energy: -205.456 Base-Backbone interact. energy: 1.491 local terms energy: -192.888728 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -54.085 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -869.847332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.847332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.097707 (E_RNA) where: Base-Base interactions energy: -608.193 where: short stacking energy: -253.770 Base-Backbone interact. energy: -2.296 local terms energy: -259.609127 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -73.956 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -849.748628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.748628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.170824 (E_RNA) where: Base-Base interactions energy: -609.639 where: short stacking energy: -253.263 Base-Backbone interact. energy: -0.832 local terms energy: -239.698912 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -68.502 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -851.047005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.047005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.223032 (E_RNA) where: Base-Base interactions energy: -601.947 where: short stacking energy: -250.263 Base-Backbone interact. energy: -0.661 local terms energy: -248.614616 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -74.031 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -814.584571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.584571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.115105 (E_RNA) where: Base-Base interactions energy: -590.655 where: short stacking energy: -230.133 Base-Backbone interact. energy: -0.011 local terms energy: -224.449231 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -68.771 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: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -827.521217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.521217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.783360 (E_RNA) where: Base-Base interactions energy: -598.627 where: short stacking energy: -249.659 Base-Backbone interact. energy: -0.491 local terms energy: -228.664780 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -69.531 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -803.177844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.177844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.104997 (E_RNA) where: Base-Base interactions energy: -586.012 where: short stacking energy: -246.323 Base-Backbone interact. energy: -0.838 local terms energy: -217.255738 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -69.100 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: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -772.271511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.271511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.237705 (E_RNA) where: Base-Base interactions energy: -560.548 where: short stacking energy: -229.303 Base-Backbone interact. energy: -0.155 local terms energy: -212.533967 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -61.267 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -762.622572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.622572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.457490 (E_RNA) where: Base-Base interactions energy: -558.953 where: short stacking energy: -232.350 Base-Backbone interact. energy: -0.771 local terms energy: -203.734016 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -62.828 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -733.956467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.956467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.557970 (E_RNA) where: Base-Base interactions energy: -532.980 where: short stacking energy: -218.774 Base-Backbone interact. energy: -0.496 local terms energy: -202.082413 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: 1.602 (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: 155 Temperature: 1.350000 Total energy: -745.723990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.723990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.738161 (E_RNA) where: Base-Base interactions energy: -538.487 where: short stacking energy: -215.028 Base-Backbone interact. energy: -0.888 local terms energy: -207.362900 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -61.720 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: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -858.158642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.158642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.463272 (E_RNA) where: Base-Base interactions energy: -615.748 where: short stacking energy: -251.273 Base-Backbone interact. energy: -1.983 local terms energy: -240.732432 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -71.842 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: 156 Temperature: 0.950000 Total energy: -852.385801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.385801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.612051 (E_RNA) where: Base-Base interactions energy: -601.705 where: short stacking energy: -253.712 Base-Backbone interact. energy: -1.001 local terms energy: -249.905885 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -70.389 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -833.139524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.139524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.443108 (E_RNA) where: Base-Base interactions energy: -605.103 where: short stacking energy: -241.739 Base-Backbone interact. energy: -3.386 local terms energy: -224.954596 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -67.433 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -817.026719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.026719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.489326 (E_RNA) where: Base-Base interactions energy: -578.758 where: short stacking energy: -229.975 Base-Backbone interact. energy: -0.193 local terms energy: -238.538334 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -69.121 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: 156 Temperature: 1.100000 Total energy: -797.550317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.550317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.153752 (E_RNA) where: Base-Base interactions energy: -577.816 where: short stacking energy: -234.157 Base-Backbone interact. energy: -0.161 local terms energy: -220.176563 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -792.854683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.854683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.277486 (E_RNA) where: Base-Base interactions energy: -576.037 where: short stacking energy: -234.852 Base-Backbone interact. energy: -0.177 local terms energy: -217.063667 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -68.582 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: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -749.724418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.724418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.441538 (E_RNA) where: Base-Base interactions energy: -543.783 where: short stacking energy: -211.873 Base-Backbone interact. energy: 1.158 local terms energy: -207.816675 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -55.468 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: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -753.549983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.549983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.901334 (E_RNA) where: Base-Base interactions energy: -530.607 where: short stacking energy: -208.850 Base-Backbone interact. energy: 0.340 local terms energy: -223.633773 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -57.382 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: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -739.425139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.425139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.223224 (E_RNA) where: Base-Base interactions energy: -548.903 where: short stacking energy: -218.024 Base-Backbone interact. energy: -1.107 local terms energy: -190.213569 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -59.143 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: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -741.923045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.923045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.626855 (E_RNA) where: Base-Base interactions energy: -544.530 where: short stacking energy: -218.819 Base-Backbone interact. energy: -0.804 local terms energy: -197.292617 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -62.647 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -868.808347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.808347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.231410 (E_RNA) where: Base-Base interactions energy: -620.782 where: short stacking energy: -249.673 Base-Backbone interact. energy: -0.948 local terms energy: -247.501008 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -70.316 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -867.726931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.726931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.945931 (E_RNA) where: Base-Base interactions energy: -623.873 where: short stacking energy: -258.822 Base-Backbone interact. energy: -3.367 local terms energy: -240.705439 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -834.497631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.497631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.945162 (E_RNA) where: Base-Base interactions energy: -599.567 where: short stacking energy: -249.409 Base-Backbone interact. energy: -0.339 local terms energy: -235.038938 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -67.644 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: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -806.476521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.476521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.940905 (E_RNA) where: Base-Base interactions energy: -588.796 where: short stacking energy: -250.459 Base-Backbone interact. energy: -0.701 local terms energy: -217.443549 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -801.054334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.054334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.816146 (E_RNA) where: Base-Base interactions energy: -569.324 where: short stacking energy: -230.505 Base-Backbone interact. energy: -0.284 local terms energy: -232.207869 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -800.565194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.565194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.775945 (E_RNA) where: Base-Base interactions energy: -578.405 where: short stacking energy: -236.144 Base-Backbone interact. energy: 0.103 local terms energy: -222.473997 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -67.355 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -783.174539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.174539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.214940 (E_RNA) where: Base-Base interactions energy: -556.886 where: short stacking energy: -221.285 Base-Backbone interact. energy: -0.593 local terms energy: -225.736404 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -742.448809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.448809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.537518 (E_RNA) where: Base-Base interactions energy: -537.284 where: short stacking energy: -218.035 Base-Backbone interact. energy: 1.770 local terms energy: -208.023378 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -57.048 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -742.206102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.206102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.880101 (E_RNA) where: Base-Base interactions energy: -542.709 where: short stacking energy: -222.534 Base-Backbone interact. energy: -0.414 local terms energy: -199.756869 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -64.149 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: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -737.405382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.405382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.430913 (E_RNA) where: Base-Base interactions energy: -525.880 where: short stacking energy: -201.616 Base-Backbone interact. energy: 0.531 local terms energy: -213.081792 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -55.567 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -875.931684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.931684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.583749 (E_RNA) where: Base-Base interactions energy: -634.896 where: short stacking energy: -267.640 Base-Backbone interact. energy: 0.006 local terms energy: -241.693483 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -68.907 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -857.544315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.544315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.866855 (E_RNA) where: Base-Base interactions energy: -610.183 where: short stacking energy: -260.615 Base-Backbone interact. energy: -0.021 local terms energy: -247.663070 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -73.942 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -830.959620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.959620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.278327 (E_RNA) where: Base-Base interactions energy: -597.805 where: short stacking energy: -235.569 Base-Backbone interact. energy: 1.206 local terms energy: -234.679862 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -71.119 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -814.159211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.159211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.476244 (E_RNA) where: Base-Base interactions energy: -597.104 where: short stacking energy: -237.476 Base-Backbone interact. energy: -1.503 local terms energy: -215.869753 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -67.218 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: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -788.961723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.961723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.499345 (E_RNA) where: Base-Base interactions energy: -562.412 where: short stacking energy: -219.408 Base-Backbone interact. energy: -0.204 local terms energy: -226.882760 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -63.176 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -787.211756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.211756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.521982 (E_RNA) where: Base-Base interactions energy: -576.286 where: short stacking energy: -225.080 Base-Backbone interact. energy: -1.160 local terms energy: -210.075960 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -789.143790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.143790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.130269 (E_RNA) where: Base-Base interactions energy: -559.124 where: short stacking energy: -230.551 Base-Backbone interact. energy: -0.420 local terms energy: -230.586833 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -67.065 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: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -754.995938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.995938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.860795 (E_RNA) where: Base-Base interactions energy: -550.354 where: short stacking energy: -218.446 Base-Backbone interact. energy: -1.379 local terms energy: -204.127380 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -58.481 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: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -736.996638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.996638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.557763 (E_RNA) where: Base-Base interactions energy: -541.526 where: short stacking energy: -212.592 Base-Backbone interact. energy: -0.622 local terms energy: -195.409146 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -60.843 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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -739.508073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.508073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.586175 (E_RNA) where: Base-Base interactions energy: -541.283 where: short stacking energy: -222.154 Base-Backbone interact. energy: -0.581 local terms energy: -198.722565 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -62.138 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -876.089104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.089104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.315910 (E_RNA) where: Base-Base interactions energy: -627.164 where: short stacking energy: -254.167 Base-Backbone interact. energy: 0.012 local terms energy: -249.163412 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -71.346 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -850.809501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.809501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.395307 (E_RNA) where: Base-Base interactions energy: -604.665 where: short stacking energy: -250.614 Base-Backbone interact. energy: -1.417 local terms energy: -245.313432 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -73.252 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -844.260337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.260337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.560437 (E_RNA) where: Base-Base interactions energy: -611.830 where: short stacking energy: -260.115 Base-Backbone interact. energy: -0.491 local terms energy: -232.239076 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -824.442865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.442865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.751705 (E_RNA) where: Base-Base interactions energy: -589.075 where: short stacking energy: -238.616 Base-Backbone interact. energy: -0.866 local terms energy: -234.811170 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -65.996 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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -809.837644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.837644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.218741 (E_RNA) where: Base-Base interactions energy: -581.657 where: short stacking energy: -238.825 Base-Backbone interact. energy: 0.266 local terms energy: -228.827796 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -68.044 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -790.592157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.592157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.288088 (E_RNA) where: Base-Base interactions energy: -565.449 where: short stacking energy: -232.850 Base-Backbone interact. energy: -0.496 local terms energy: -225.342671 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -68.422 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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -776.647177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.647177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.411460 (E_RNA) where: Base-Base interactions energy: -567.897 where: short stacking energy: -239.181 Base-Backbone interact. energy: -1.116 local terms energy: -208.399246 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -61.758 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: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -763.778072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.778072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.691998 (E_RNA) where: Base-Base interactions energy: -553.539 where: short stacking energy: -236.947 Base-Backbone interact. energy: -0.572 local terms energy: -210.580873 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -69.149 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -732.699491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.699491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.998842 (E_RNA) where: Base-Base interactions energy: -532.687 where: short stacking energy: -208.310 Base-Backbone interact. energy: 0.126 local terms energy: -200.437868 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -717.532776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.057612 (E_RNA) where: Base-Base interactions energy: -519.572 where: short stacking energy: -204.352 Base-Backbone interact. energy: -1.355 local terms energy: -197.130196 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -884.847473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.847473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.277365 (E_RNA) where: Base-Base interactions energy: -629.945 where: short stacking energy: -252.451 Base-Backbone interact. energy: -1.484 local terms energy: -253.848471 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -74.338 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -842.743776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.743776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.097719 (E_RNA) where: Base-Base interactions energy: -609.513 where: short stacking energy: -245.769 Base-Backbone interact. energy: -1.333 local terms energy: -232.251863 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -69.520 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -843.842752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.842752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.170117 (E_RNA) where: Base-Base interactions energy: -602.146 where: short stacking energy: -255.222 Base-Backbone interact. energy: -0.957 local terms energy: -241.067110 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -70.983 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -838.690446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.690446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.980606 (E_RNA) where: Base-Base interactions energy: -600.018 where: short stacking energy: -240.098 Base-Backbone interact. energy: -0.871 local terms energy: -238.091515 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -69.676 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -801.160092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.160092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.394966 (E_RNA) where: Base-Base interactions energy: -578.957 where: short stacking energy: -228.553 Base-Backbone interact. energy: -0.656 local terms energy: -221.781598 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -795.073058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.073058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.037371 (E_RNA) where: Base-Base interactions energy: -565.980 where: short stacking energy: -234.761 Base-Backbone interact. energy: -0.305 local terms energy: -229.752817 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -68.502 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -775.673713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.673713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.915220 (E_RNA) where: Base-Base interactions energy: -557.709 where: short stacking energy: -222.472 Base-Backbone interact. energy: -0.229 local terms energy: -217.978081 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -764.284557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.284557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.807203 (E_RNA) where: Base-Base interactions energy: -545.317 where: short stacking energy: -218.452 Base-Backbone interact. energy: -0.779 local terms energy: -218.711870 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -63.514 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -745.923843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.923843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.650716 (E_RNA) where: Base-Base interactions energy: -544.913 where: short stacking energy: -221.089 Base-Backbone interact. energy: -0.065 local terms energy: -201.671826 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -58.942 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: 160 Temperature: 1.350000 Total energy: -719.763094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.763094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.841420 (E_RNA) where: Base-Base interactions energy: -516.985 where: short stacking energy: -198.304 Base-Backbone interact. energy: -1.246 local terms energy: -202.610761 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -55.998 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -883.619851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.619851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.874275 (E_RNA) where: Base-Base interactions energy: -627.740 where: short stacking energy: -251.630 Base-Backbone interact. energy: -0.824 local terms energy: -255.309836 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -845.508210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.508210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.718748 (E_RNA) where: Base-Base interactions energy: -604.753 where: short stacking energy: -253.840 Base-Backbone interact. energy: 0.649 local terms energy: -241.614843 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -74.181 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -833.013113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.013113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.246288 (E_RNA) where: Base-Base interactions energy: -597.420 where: short stacking energy: -236.112 Base-Backbone interact. energy: -1.162 local terms energy: -234.664556 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -68.771 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -833.186533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.186533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.979626 (E_RNA) where: Base-Base interactions energy: -587.888 where: short stacking energy: -235.538 Base-Backbone interact. energy: -0.716 local terms energy: -245.375743 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -68.297 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -800.023629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.023629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.473041 (E_RNA) where: Base-Base interactions energy: -572.347 where: short stacking energy: -223.133 Base-Backbone interact. energy: -0.405 local terms energy: -227.720591 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -64.546 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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -792.951138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.951138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.377170 (E_RNA) where: Base-Base interactions energy: -571.969 where: short stacking energy: -242.002 Base-Backbone interact. energy: -0.319 local terms energy: -221.089332 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -67.363 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: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -793.652085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.652085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.252766 (E_RNA) where: Base-Base interactions energy: -574.719 where: short stacking energy: -229.874 Base-Backbone interact. energy: -0.693 local terms energy: -218.840876 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -69.024 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -777.091637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.091637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.430722 (E_RNA) where: Base-Base interactions energy: -555.124 where: short stacking energy: -221.250 Base-Backbone interact. energy: 0.054 local terms energy: -222.360007 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -69.396 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: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -743.286426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.286426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.634472 (E_RNA) where: Base-Base interactions energy: -548.084 where: short stacking energy: -215.300 Base-Backbone interact. energy: -2.766 local terms energy: -193.783977 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -65.379 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -743.847459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.847459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.884504 (E_RNA) where: Base-Base interactions energy: -543.648 where: short stacking energy: -213.495 Base-Backbone interact. energy: -0.091 local terms energy: -201.144793 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -69.763 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -878.039435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.039435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.417360 (E_RNA) where: Base-Base interactions energy: -634.987 where: short stacking energy: -264.700 Base-Backbone interact. energy: -1.483 local terms energy: -241.947668 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -71.422 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: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -847.530153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.530153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.935923 (E_RNA) where: Base-Base interactions energy: -601.723 where: short stacking energy: -246.580 Base-Backbone interact. energy: -0.912 local terms energy: -245.300906 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -73.591 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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -843.648752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.648752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.240924 (E_RNA) where: Base-Base interactions energy: -600.118 where: short stacking energy: -250.436 Base-Backbone interact. energy: -0.497 local terms energy: -243.625852 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -75.687 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -820.011328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.011328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.523344 (E_RNA) where: Base-Base interactions energy: -590.461 where: short stacking energy: -241.963 Base-Backbone interact. energy: -0.080 local terms energy: -229.982514 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -69.850 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: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -813.582509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.582509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.387146 (E_RNA) where: Base-Base interactions energy: -582.957 where: short stacking energy: -235.034 Base-Backbone interact. energy: -2.206 local terms energy: -229.224808 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -68.003 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: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -802.445868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.445868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.758447 (E_RNA) where: Base-Base interactions energy: -582.627 where: short stacking energy: -234.433 Base-Backbone interact. energy: -0.057 local terms energy: -221.074677 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -65.427 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: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -779.636566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.636566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.508673 (E_RNA) where: Base-Base interactions energy: -567.797 where: short stacking energy: -223.028 Base-Backbone interact. energy: -0.996 local terms energy: -211.715672 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -65.527 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: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -771.524807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.524807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.118951 (E_RNA) where: Base-Base interactions energy: -575.684 where: short stacking energy: -215.696 Base-Backbone interact. energy: -1.904 local terms energy: -194.530759 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -60.729 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: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -731.826688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.826688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.486036 (E_RNA) where: Base-Base interactions energy: -531.588 where: short stacking energy: -218.362 Base-Backbone interact. energy: 0.010 local terms energy: -200.908279 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -62.975 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: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -721.959562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.959562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.490078 (E_RNA) where: Base-Base interactions energy: -539.614 where: short stacking energy: -210.352 Base-Backbone interact. energy: -1.296 local terms energy: -181.580368 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -62.316 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: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -870.779481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.779481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.278532 (E_RNA) where: Base-Base interactions energy: -631.172 where: short stacking energy: -265.680 Base-Backbone interact. energy: -2.601 local terms energy: -237.505199 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -68.484 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -856.037928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.037928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.276804 (E_RNA) where: Base-Base interactions energy: -615.173 where: short stacking energy: -261.493 Base-Backbone interact. energy: -0.712 local terms energy: -240.391642 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -73.911 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -829.704850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.704850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.019360 (E_RNA) where: Base-Base interactions energy: -588.790 where: short stacking energy: -239.233 Base-Backbone interact. energy: -0.314 local terms energy: -240.915661 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -69.072 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -814.409219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.409219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.474119 (E_RNA) where: Base-Base interactions energy: -577.772 where: short stacking energy: -231.517 Base-Backbone interact. energy: -0.318 local terms energy: -237.384501 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -811.871826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.871826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.474046 (E_RNA) where: Base-Base interactions energy: -585.182 where: short stacking energy: -245.641 Base-Backbone interact. energy: -0.204 local terms energy: -227.088471 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -70.183 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: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -793.356984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.356984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.177304 (E_RNA) where: Base-Base interactions energy: -560.264 where: short stacking energy: -226.966 Base-Backbone interact. energy: -0.190 local terms energy: -233.723223 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -775.485073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.485073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.481953 (E_RNA) where: Base-Base interactions energy: -562.896 where: short stacking energy: -221.373 Base-Backbone interact. energy: -0.883 local terms energy: -212.703145 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -66.015 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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -766.445993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.445993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.030040 (E_RNA) where: Base-Base interactions energy: -561.648 where: short stacking energy: -233.131 Base-Backbone interact. energy: -0.325 local terms energy: -205.056907 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -64.661 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -731.304121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.304121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.676057 (E_RNA) where: Base-Base interactions energy: -540.631 where: short stacking energy: -210.928 Base-Backbone interact. energy: 0.228 local terms energy: -191.272819 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -61.797 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -733.477148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.477148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.926020 (E_RNA) where: Base-Base interactions energy: -536.057 where: short stacking energy: -209.094 Base-Backbone interact. energy: -0.206 local terms energy: -197.663452 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -864.780878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.780878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.117853 (E_RNA) where: Base-Base interactions energy: -620.628 where: short stacking energy: -257.426 Base-Backbone interact. energy: 0.266 local terms energy: -244.755580 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -75.791 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -846.668797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.668797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.082137 (E_RNA) where: Base-Base interactions energy: -596.014 where: short stacking energy: -243.958 Base-Backbone interact. energy: 0.077 local terms energy: -251.145506 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -827.726572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.726572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.104126 (E_RNA) where: Base-Base interactions energy: -593.533 where: short stacking energy: -246.713 Base-Backbone interact. energy: -1.670 local terms energy: -232.900963 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -68.332 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -803.037124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.037124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.518348 (E_RNA) where: Base-Base interactions energy: -578.237 where: short stacking energy: -233.279 Base-Backbone interact. energy: -0.129 local terms energy: -225.152244 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -810.504957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.504957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.830097 (E_RNA) where: Base-Base interactions energy: -595.253 where: short stacking energy: -232.089 Base-Backbone interact. energy: -1.043 local terms energy: -214.534582 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -68.103 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: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -773.341574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.341574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.028471 (E_RNA) where: Base-Base interactions energy: -561.700 where: short stacking energy: -221.145 Base-Backbone interact. energy: -0.213 local terms energy: -212.115736 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -794.747513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.747513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.561336 (E_RNA) where: Base-Base interactions energy: -572.248 where: short stacking energy: -235.452 Base-Backbone interact. energy: -1.433 local terms energy: -221.879818 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -770.789616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.789616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.035955 (E_RNA) where: Base-Base interactions energy: -543.583 where: short stacking energy: -212.149 Base-Backbone interact. energy: -0.747 local terms energy: -226.706089 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -743.915361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.915361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.049339 (E_RNA) where: Base-Base interactions energy: -554.440 where: short stacking energy: -224.876 Base-Backbone interact. energy: 0.537 local terms energy: -191.146544 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -63.542 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -726.883424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.883424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.093374 (E_RNA) where: Base-Base interactions energy: -535.052 where: short stacking energy: -207.995 Base-Backbone interact. energy: -1.729 local terms energy: -191.312333 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -60.961 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -870.178540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.178540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.675326 (E_RNA) where: Base-Base interactions energy: -621.513 where: short stacking energy: -261.455 Base-Backbone interact. energy: -0.034 local terms energy: -249.128578 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -74.496 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: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -850.282404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.282404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.586275 (E_RNA) where: Base-Base interactions energy: -614.891 where: short stacking energy: -250.419 Base-Backbone interact. energy: -1.146 local terms energy: -234.548954 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -70.138 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: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -846.538611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.538611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.801781 (E_RNA) where: Base-Base interactions energy: -607.812 where: short stacking energy: -234.826 Base-Backbone interact. energy: 0.012 local terms energy: -239.002079 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -819.115469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.115469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.399531 (E_RNA) where: Base-Base interactions energy: -586.155 where: short stacking energy: -231.628 Base-Backbone interact. energy: -1.438 local terms energy: -231.806419 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -792.924058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.924058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.331251 (E_RNA) where: Base-Base interactions energy: -574.748 where: short stacking energy: -217.312 Base-Backbone interact. energy: -0.914 local terms energy: -217.669515 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -59.952 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: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -781.215693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.215693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.636580 (E_RNA) where: Base-Base interactions energy: -547.617 where: short stacking energy: -219.043 Base-Backbone interact. energy: -1.246 local terms energy: -232.773684 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -779.229742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.229742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.173917 (E_RNA) where: Base-Base interactions energy: -550.307 where: short stacking energy: -223.841 Base-Backbone interact. energy: -0.117 local terms energy: -229.749269 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -63.673 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -775.151803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.151803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.917752 (E_RNA) where: Base-Base interactions energy: -551.880 where: short stacking energy: -229.354 Base-Backbone interact. energy: -0.568 local terms energy: -223.469364 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -65.329 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -758.340093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.340093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.602553 (E_RNA) where: Base-Base interactions energy: -547.239 where: short stacking energy: -234.373 Base-Backbone interact. energy: -0.149 local terms energy: -213.214163 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -65.525 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: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -732.839571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.839571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.306960 (E_RNA) where: Base-Base interactions energy: -533.638 where: short stacking energy: -209.080 Base-Backbone interact. energy: -0.146 local terms energy: -199.523120 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -59.688 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -876.876382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.876382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.043080 (E_RNA) where: Base-Base interactions energy: -628.046 where: short stacking energy: -261.740 Base-Backbone interact. energy: -0.016 local terms energy: -248.980344 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -72.306 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -845.962686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.962686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.800886 (E_RNA) where: Base-Base interactions energy: -605.161 where: short stacking energy: -253.536 Base-Backbone interact. energy: -0.209 local terms energy: -241.431057 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -72.510 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: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -819.035700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.035700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.920017 (E_RNA) where: Base-Base interactions energy: -581.476 where: short stacking energy: -232.466 Base-Backbone interact. energy: -0.465 local terms energy: -237.979026 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -66.936 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: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -815.255043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.255043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.589268 (E_RNA) where: Base-Base interactions energy: -594.006 where: short stacking energy: -231.892 Base-Backbone interact. energy: -0.764 local terms energy: -220.820013 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -64.036 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -811.478091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.478091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.774520 (E_RNA) where: Base-Base interactions energy: -580.704 where: short stacking energy: -241.540 Base-Backbone interact. energy: -0.701 local terms energy: -230.369403 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -72.099 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -780.529831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.529831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.830955 (E_RNA) where: Base-Base interactions energy: -564.071 where: short stacking energy: -225.491 Base-Backbone interact. energy: -0.287 local terms energy: -216.472726 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -65.901 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -777.762175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.762175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.294832 (E_RNA) where: Base-Base interactions energy: -568.758 where: short stacking energy: -236.301 Base-Backbone interact. energy: -1.011 local terms energy: -208.525905 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -65.643 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: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -759.771690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.771690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.377340 (E_RNA) where: Base-Base interactions energy: -553.883 where: short stacking energy: -221.213 Base-Backbone interact. energy: -0.957 local terms energy: -205.537161 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -731.848385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.848385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.604730 (E_RNA) where: Base-Base interactions energy: -532.489 where: short stacking energy: -211.800 Base-Backbone interact. energy: 1.136 local terms energy: -201.251218 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -55.924 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: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -735.103212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.103212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.870342 (E_RNA) where: Base-Base interactions energy: -527.516 where: short stacking energy: -215.483 Base-Backbone interact. energy: -0.842 local terms energy: -207.511721 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -63.598 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: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -869.041683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.041683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.466056 (E_RNA) where: Base-Base interactions energy: -615.317 where: short stacking energy: -266.889 Base-Backbone interact. energy: -0.294 local terms energy: -253.855139 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -74.698 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: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -831.958537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.958537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.418321 (E_RNA) where: Base-Base interactions energy: -591.575 where: short stacking energy: -240.870 Base-Backbone interact. energy: -0.814 local terms energy: -240.030055 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -69.000 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -838.173241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.173241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.485287 (E_RNA) where: Base-Base interactions energy: -601.801 where: short stacking energy: -259.274 Base-Backbone interact. energy: -0.206 local terms energy: -236.478469 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -74.057 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -828.111673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.111673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.373220 (E_RNA) where: Base-Base interactions energy: -594.881 where: short stacking energy: -235.639 Base-Backbone interact. energy: -2.049 local terms energy: -231.442946 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -67.943 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -807.077955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.077955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.810462 (E_RNA) where: Base-Base interactions energy: -584.402 where: short stacking energy: -238.136 Base-Backbone interact. energy: -0.738 local terms energy: -222.670400 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -66.515 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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -798.923240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.923240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.573862 (E_RNA) where: Base-Base interactions energy: -579.081 where: short stacking energy: -220.982 Base-Backbone interact. energy: -0.404 local terms energy: -220.089384 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -65.572 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -762.771873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.771873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.267151 (E_RNA) where: Base-Base interactions energy: -569.158 where: short stacking energy: -227.975 Base-Backbone interact. energy: -0.745 local terms energy: -193.363409 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -61.900 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -757.793230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.793230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.447561 (E_RNA) where: Base-Base interactions energy: -550.590 where: short stacking energy: -225.433 Base-Backbone interact. energy: 1.511 local terms energy: -209.369375 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -761.701761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.701761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.335600 (E_RNA) where: Base-Base interactions energy: -552.854 where: short stacking energy: -223.469 Base-Backbone interact. energy: -0.630 local terms energy: -208.850870 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -63.676 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: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -737.291045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.291045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.767280 (E_RNA) where: Base-Base interactions energy: -543.912 where: short stacking energy: -210.712 Base-Backbone interact. energy: -0.297 local terms energy: -193.557938 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -867.073664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.073664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.401464 (E_RNA) where: Base-Base interactions energy: -621.930 where: short stacking energy: -266.757 Base-Backbone interact. energy: -0.061 local terms energy: -245.410621 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -76.362 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -842.159469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.159469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.460781 (E_RNA) where: Base-Base interactions energy: -598.233 where: short stacking energy: -239.040 Base-Backbone interact. energy: -0.157 local terms energy: -244.070751 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -70.945 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -829.063647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.063647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.606737 (E_RNA) where: Base-Base interactions energy: -594.940 where: short stacking energy: -250.237 Base-Backbone interact. energy: -0.740 local terms energy: -233.927575 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -70.860 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -834.787340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.787340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.216676 (E_RNA) where: Base-Base interactions energy: -595.419 where: short stacking energy: -252.400 Base-Backbone interact. energy: -0.064 local terms energy: -239.733718 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -76.310 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -810.884203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.884203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.265050 (E_RNA) where: Base-Base interactions energy: -571.192 where: short stacking energy: -231.278 Base-Backbone interact. energy: -0.188 local terms energy: -239.885137 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -70.035 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -801.365809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.365809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.580819 (E_RNA) where: Base-Base interactions energy: -584.845 where: short stacking energy: -232.668 Base-Backbone interact. energy: -0.407 local terms energy: -216.329544 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -783.221289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.221289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.197432 (E_RNA) where: Base-Base interactions energy: -562.730 where: short stacking energy: -234.308 Base-Backbone interact. energy: -0.488 local terms energy: -220.979257 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -63.980 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: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -752.844897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.844897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.547934 (E_RNA) where: Base-Base interactions energy: -554.942 where: short stacking energy: -228.370 Base-Backbone interact. energy: 0.851 local terms energy: -199.456783 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -64.791 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -756.719943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.719943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.727103 (E_RNA) where: Base-Base interactions energy: -561.414 where: short stacking energy: -234.704 Base-Backbone interact. energy: -0.911 local terms energy: -195.402163 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -66.947 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: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -714.956192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.956192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.820636 (E_RNA) where: Base-Base interactions energy: -529.740 where: short stacking energy: -211.395 Base-Backbone interact. energy: 0.377 local terms energy: -186.456788 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -54.489 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -867.159854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.159854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.515865 (E_RNA) where: Base-Base interactions energy: -613.344 where: short stacking energy: -257.185 Base-Backbone interact. energy: -0.010 local terms energy: -254.162409 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -74.378 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -851.139599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.139599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.489520 (E_RNA) where: Base-Base interactions energy: -612.210 where: short stacking energy: -239.615 Base-Backbone interact. energy: -0.926 local terms energy: -238.353556 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -71.285 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -833.835465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.835465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.144727 (E_RNA) where: Base-Base interactions energy: -585.559 where: short stacking energy: -238.722 Base-Backbone interact. energy: -1.596 local terms energy: -246.989844 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -66.308 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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -832.406789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.406789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.669874 (E_RNA) where: Base-Base interactions energy: -599.086 where: short stacking energy: -249.648 Base-Backbone interact. energy: -0.391 local terms energy: -233.193024 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -71.542 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -810.076445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.076445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.533937 (E_RNA) where: Base-Base interactions energy: -583.989 where: short stacking energy: -240.002 Base-Backbone interact. energy: 0.584 local terms energy: -227.128329 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -805.819423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.819423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.198210 (E_RNA) where: Base-Base interactions energy: -587.098 where: short stacking energy: -242.574 Base-Backbone interact. energy: -0.828 local terms energy: -218.272322 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -69.348 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: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -761.957872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.957872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.966509 (E_RNA) where: Base-Base interactions energy: -547.903 where: short stacking energy: -209.395 Base-Backbone interact. energy: -1.152 local terms energy: -213.911221 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -64.675 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: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -762.805488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.805488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.092086 (E_RNA) where: Base-Base interactions energy: -558.686 where: short stacking energy: -226.510 Base-Backbone interact. energy: 0.044 local terms energy: -204.449721 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -64.583 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: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -739.531926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.531926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.314897 (E_RNA) where: Base-Base interactions energy: -530.758 where: short stacking energy: -209.094 Base-Backbone interact. energy: -0.706 local terms energy: -208.850972 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -58.505 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -722.087178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.087178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.768723 (E_RNA) where: Base-Base interactions energy: -525.176 where: short stacking energy: -202.425 Base-Backbone interact. energy: 1.621 local terms energy: -199.213601 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -880.704065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.704065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.136606 (E_RNA) where: Base-Base interactions energy: -632.879 where: short stacking energy: -269.135 Base-Backbone interact. energy: 0.734 local terms energy: -248.991371 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -74.557 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -837.307107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.307107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.600437 (E_RNA) where: Base-Base interactions energy: -600.019 where: short stacking energy: -246.018 Base-Backbone interact. energy: 0.713 local terms energy: -238.294135 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -837.173760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.173760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.535740 (E_RNA) where: Base-Base interactions energy: -589.536 where: short stacking energy: -243.749 Base-Backbone interact. energy: -0.023 local terms energy: -247.976634 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -69.034 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: 170 Temperature: 1.050000 Total energy: -816.769688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.769688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.278837 (E_RNA) where: Base-Base interactions energy: -588.859 where: short stacking energy: -232.204 Base-Backbone interact. energy: -1.381 local terms energy: -227.038890 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -823.330082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.330082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.530407 (E_RNA) where: Base-Base interactions energy: -588.690 where: short stacking energy: -245.026 Base-Backbone interact. energy: 2.231 local terms energy: -237.071633 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -70.756 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -798.093234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.093234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.470769 (E_RNA) where: Base-Base interactions energy: -571.299 where: short stacking energy: -235.531 Base-Backbone interact. energy: -0.069 local terms energy: -227.102201 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -787.342323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.342323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.624846 (E_RNA) where: Base-Base interactions energy: -564.007 where: short stacking energy: -222.877 Base-Backbone interact. energy: -1.403 local terms energy: -222.214394 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -64.202 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: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -745.158555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.158555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.850050 (E_RNA) where: Base-Base interactions energy: -540.685 where: short stacking energy: -226.369 Base-Backbone interact. energy: -0.201 local terms energy: -204.963906 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -59.760 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -751.203931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.203931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.504360 (E_RNA) where: Base-Base interactions energy: -556.423 where: short stacking energy: -215.654 Base-Backbone interact. energy: -0.062 local terms energy: -195.019168 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -739.560796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.560796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.257136 (E_RNA) where: Base-Base interactions energy: -527.473 where: short stacking energy: -214.830 Base-Backbone interact. energy: -0.874 local terms energy: -211.910439 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -870.222643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.222643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.403226 (E_RNA) where: Base-Base interactions energy: -618.003 where: short stacking energy: -259.494 Base-Backbone interact. energy: -0.944 local terms energy: -251.456642 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -854.884455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.884455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.053554 (E_RNA) where: Base-Base interactions energy: -600.959 where: short stacking energy: -249.368 Base-Backbone interact. energy: -1.912 local terms energy: -252.183046 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -73.789 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -832.016724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.016724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.443633 (E_RNA) where: Base-Base interactions energy: -591.712 where: short stacking energy: -242.488 Base-Backbone interact. energy: 0.737 local terms energy: -241.468745 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -814.119172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.119172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.715803 (E_RNA) where: Base-Base interactions energy: -579.981 where: short stacking energy: -236.963 Base-Backbone interact. energy: -0.192 local terms energy: -234.542751 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -65.418 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: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -815.113113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.113113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.321703 (E_RNA) where: Base-Base interactions energy: -577.296 where: short stacking energy: -228.085 Base-Backbone interact. energy: -0.640 local terms energy: -237.385643 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -69.774 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -789.090698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.090698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.351271 (E_RNA) where: Base-Base interactions energy: -572.390 where: short stacking energy: -223.261 Base-Backbone interact. energy: -0.647 local terms energy: -216.314709 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -66.388 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -771.442155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.442155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.924035 (E_RNA) where: Base-Base interactions energy: -572.434 where: short stacking energy: -235.265 Base-Backbone interact. energy: 4.488 local terms energy: -203.977435 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -64.695 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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -771.353339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.353339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.608940 (E_RNA) where: Base-Base interactions energy: -556.379 where: short stacking energy: -224.413 Base-Backbone interact. energy: -0.580 local terms energy: -215.649989 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -67.348 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: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -756.508550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.508550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.952102 (E_RNA) where: Base-Base interactions energy: -547.968 where: short stacking energy: -221.152 Base-Backbone interact. energy: -1.468 local terms energy: -207.516379 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -65.692 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -718.569540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.569540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.910816 (E_RNA) where: Base-Base interactions energy: -527.154 where: short stacking energy: -204.348 Base-Backbone interact. energy: 0.597 local terms energy: -192.353755 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -864.188254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.188254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.838303 (E_RNA) where: Base-Base interactions energy: -614.552 where: short stacking energy: -262.124 Base-Backbone interact. energy: -1.451 local terms energy: -248.835689 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -74.717 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -859.698716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.698716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.096227 (E_RNA) where: Base-Base interactions energy: -612.248 where: short stacking energy: -255.956 Base-Backbone interact. energy: -0.972 local terms energy: -246.876669 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -73.144 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -852.535107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.535107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.923225 (E_RNA) where: Base-Base interactions energy: -613.042 where: short stacking energy: -249.016 Base-Backbone interact. energy: -0.041 local terms energy: -239.840056 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -68.784 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: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -818.619769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.619769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.752131 (E_RNA) where: Base-Base interactions energy: -582.331 where: short stacking energy: -235.545 Base-Backbone interact. energy: 0.414 local terms energy: -236.834949 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -72.186 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -812.207595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.207595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.471135 (E_RNA) where: Base-Base interactions energy: -581.163 where: short stacking energy: -238.495 Base-Backbone interact. energy: -0.047 local terms energy: -231.260350 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -71.145 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: 172 Temperature: 1.150000 Total energy: -807.469986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.469986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.015884 (E_RNA) where: Base-Base interactions energy: -569.295 where: short stacking energy: -238.862 Base-Backbone interact. energy: -0.713 local terms energy: -238.007125 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -64.463 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -797.662717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.662717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.291905 (E_RNA) where: Base-Base interactions energy: -567.333 where: short stacking energy: -226.295 Base-Backbone interact. energy: -0.203 local terms energy: -230.756385 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -67.246 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: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -762.050739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.050739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.067490 (E_RNA) where: Base-Base interactions energy: -566.314 where: short stacking energy: -237.772 Base-Backbone interact. energy: -0.294 local terms energy: -196.459944 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -68.828 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: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -744.387546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.387546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.265330 (E_RNA) where: Base-Base interactions energy: -534.476 where: short stacking energy: -220.216 Base-Backbone interact. energy: -0.344 local terms energy: -210.445112 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -61.477 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -739.897079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.897079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.125329 (E_RNA) where: Base-Base interactions energy: -537.723 where: short stacking energy: -219.015 Base-Backbone interact. energy: -0.330 local terms energy: -202.072078 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -63.415 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -862.491968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.491968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.896115 (E_RNA) where: Base-Base interactions energy: -611.988 where: short stacking energy: -257.709 Base-Backbone interact. energy: -0.711 local terms energy: -250.196560 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -74.686 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -858.725504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.725504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.020235 (E_RNA) where: Base-Base interactions energy: -611.237 where: short stacking energy: -241.491 Base-Backbone interact. energy: 0.127 local terms energy: -247.910285 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -68.477 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: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -836.458667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.458667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.599509 (E_RNA) where: Base-Base interactions energy: -599.448 where: short stacking energy: -252.376 Base-Backbone interact. energy: -0.323 local terms energy: -236.829110 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -69.115 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -831.390366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.390366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.650022 (E_RNA) where: Base-Base interactions energy: -613.027 where: short stacking energy: -248.121 Base-Backbone interact. energy: -0.897 local terms energy: -217.726259 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -72.561 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -811.320832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.320832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.450177 (E_RNA) where: Base-Base interactions energy: -583.239 where: short stacking energy: -239.916 Base-Backbone interact. energy: -1.282 local terms energy: -227.928974 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -67.318 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -789.455321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.455321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.393651 (E_RNA) where: Base-Base interactions energy: -573.858 where: short stacking energy: -241.126 Base-Backbone interact. energy: -0.184 local terms energy: -216.351345 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -72.857 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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -788.026695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.026695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.759493 (E_RNA) where: Base-Base interactions energy: -564.823 where: short stacking energy: -237.313 Base-Backbone interact. energy: -0.011 local terms energy: -223.925480 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -65.824 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: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -770.238818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.238818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.553939 (E_RNA) where: Base-Base interactions energy: -573.856 where: short stacking energy: -222.128 Base-Backbone interact. energy: 2.533 local terms energy: -199.230926 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -745.911246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.911246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.445785 (E_RNA) where: Base-Base interactions energy: -543.747 where: short stacking energy: -220.361 Base-Backbone interact. energy: -0.027 local terms energy: -202.671765 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -735.572531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.572531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.177585 (E_RNA) where: Base-Base interactions energy: -534.446 where: short stacking energy: -209.785 Base-Backbone interact. energy: -1.225 local terms energy: -200.506533 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -860.513308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.513308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.445110 (E_RNA) where: Base-Base interactions energy: -611.005 where: short stacking energy: -248.009 Base-Backbone interact. energy: -0.647 local terms energy: -249.792269 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -70.863 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: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -845.806276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.806276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.267939 (E_RNA) where: Base-Base interactions energy: -598.093 where: short stacking energy: -250.015 Base-Backbone interact. energy: -0.266 local terms energy: -247.908334 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -66.164 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: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -842.070465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.070465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.457455 (E_RNA) where: Base-Base interactions energy: -602.724 where: short stacking energy: -255.513 Base-Backbone interact. energy: -0.260 local terms energy: -239.473494 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -72.331 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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -831.852943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.852943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.317290 (E_RNA) where: Base-Base interactions energy: -596.466 where: short stacking energy: -253.706 Base-Backbone interact. energy: -0.877 local terms energy: -234.974655 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -75.471 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -796.973309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.973309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.108992 (E_RNA) where: Base-Base interactions energy: -568.676 where: short stacking energy: -235.725 Base-Backbone interact. energy: -0.622 local terms energy: -228.810978 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -71.217 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: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -784.273071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.273071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.207407 (E_RNA) where: Base-Base interactions energy: -567.318 where: short stacking energy: -224.594 Base-Backbone interact. energy: -0.207 local terms energy: -217.682339 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -67.202 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -776.699726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.699726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.047304 (E_RNA) where: Base-Base interactions energy: -551.672 where: short stacking energy: -224.592 Base-Backbone interact. energy: -1.655 local terms energy: -223.720885 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -59.835 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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -763.839244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.839244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.085793 (E_RNA) where: Base-Base interactions energy: -559.358 where: short stacking energy: -219.489 Base-Backbone interact. energy: -1.083 local terms energy: -203.644348 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -56.711 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -770.891919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.891919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.255406 (E_RNA) where: Base-Base interactions energy: -567.740 where: short stacking energy: -229.000 Base-Backbone interact. energy: -0.066 local terms energy: -203.449281 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -59.532 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -725.392954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.392954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.161394 (E_RNA) where: Base-Base interactions energy: -546.563 where: short stacking energy: -215.754 Base-Backbone interact. energy: -1.460 local terms energy: -178.137963 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -877.550351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.550351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.675198 (E_RNA) where: Base-Base interactions energy: -626.989 where: short stacking energy: -253.603 Base-Backbone interact. energy: -0.057 local terms energy: -250.629803 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -71.802 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -853.301229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.301229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.543239 (E_RNA) where: Base-Base interactions energy: -610.127 where: short stacking energy: -249.654 Base-Backbone interact. energy: -0.739 local terms energy: -242.676639 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -68.431 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -837.186631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.186631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.332911 (E_RNA) where: Base-Base interactions energy: -592.528 where: short stacking energy: -247.789 Base-Backbone interact. energy: -0.951 local terms energy: -243.854055 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -72.864 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -827.599065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.599065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.777551 (E_RNA) where: Base-Base interactions energy: -591.900 where: short stacking energy: -243.333 Base-Backbone interact. energy: -1.393 local terms energy: -234.484422 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -68.231 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -796.843316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.843316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.458141 (E_RNA) where: Base-Base interactions energy: -580.176 where: short stacking energy: -230.945 Base-Backbone interact. energy: 1.191 local terms energy: -218.472551 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -66.423 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: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -788.282828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.282828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.775795 (E_RNA) where: Base-Base interactions energy: -573.330 where: short stacking energy: -231.981 Base-Backbone interact. energy: -1.953 local terms energy: -213.492164 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -781.309799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.309799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.662578 (E_RNA) where: Base-Base interactions energy: -562.234 where: short stacking energy: -225.325 Base-Backbone interact. energy: -0.902 local terms energy: -218.527324 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -62.478 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -767.765414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.765414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.339163 (E_RNA) where: Base-Base interactions energy: -557.479 where: short stacking energy: -225.294 Base-Backbone interact. energy: -1.520 local terms energy: -209.340218 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -64.816 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -748.256308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.256308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.286499 (E_RNA) where: Base-Base interactions energy: -545.852 where: short stacking energy: -213.099 Base-Backbone interact. energy: 2.188 local terms energy: -205.621700 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -58.933 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -721.712836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.712836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.562296 (E_RNA) where: Base-Base interactions energy: -529.912 where: short stacking energy: -210.913 Base-Backbone interact. energy: 2.157 local terms energy: -194.807645 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -59.000 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: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -869.788344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.788344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.022007 (E_RNA) where: Base-Base interactions energy: -622.413 where: short stacking energy: -267.696 Base-Backbone interact. energy: -1.566 local terms energy: -246.043022 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -73.154 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -863.340716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.340716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.652115 (E_RNA) where: Base-Base interactions energy: -618.920 where: short stacking energy: -253.534 Base-Backbone interact. energy: -0.114 local terms energy: -244.617628 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -72.761 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: 176 Temperature: 1.000000 Total energy: -829.372073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.372073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.108605 (E_RNA) where: Base-Base interactions energy: -591.407 where: short stacking energy: -240.232 Base-Backbone interact. energy: 4.022 local terms energy: -242.723742 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -65.122 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: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -838.692914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.692914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.153631 (E_RNA) where: Base-Base interactions energy: -600.967 where: short stacking energy: -249.603 Base-Backbone interact. energy: -0.315 local terms energy: -237.871597 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -820.970303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.970303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.236323 (E_RNA) where: Base-Base interactions energy: -598.795 where: short stacking energy: -245.981 Base-Backbone interact. energy: -1.653 local terms energy: -220.788380 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -66.634 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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -784.728275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.728275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.271889 (E_RNA) where: Base-Base interactions energy: -583.011 where: short stacking energy: -232.523 Base-Backbone interact. energy: -0.237 local terms energy: -202.024112 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -61.840 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -768.949264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.949264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.001352 (E_RNA) where: Base-Base interactions energy: -559.804 where: short stacking energy: -238.835 Base-Backbone interact. energy: -0.768 local terms energy: -211.430201 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -68.248 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -755.994572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.994572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.525978 (E_RNA) where: Base-Base interactions energy: -556.271 where: short stacking energy: -218.956 Base-Backbone interact. energy: -0.685 local terms energy: -199.570560 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -765.494085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.494085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.176059 (E_RNA) where: Base-Base interactions energy: -561.403 where: short stacking energy: -228.617 Base-Backbone interact. energy: -0.284 local terms energy: -204.489703 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -62.622 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -720.825252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.825252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.493216 (E_RNA) where: Base-Base interactions energy: -542.281 where: short stacking energy: -214.916 Base-Backbone interact. energy: 1.370 local terms energy: -180.582181 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -61.826 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: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -873.407811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.407811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.628258 (E_RNA) where: Base-Base interactions energy: -616.401 where: short stacking energy: -252.322 Base-Backbone interact. energy: -0.254 local terms energy: -256.973369 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -72.452 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -836.624862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.624862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.914430 (E_RNA) where: Base-Base interactions energy: -598.980 where: short stacking energy: -249.217 Base-Backbone interact. energy: -0.007 local terms energy: -237.928225 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -71.844 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -837.378199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.378199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.868684 (E_RNA) where: Base-Base interactions energy: -604.483 where: short stacking energy: -248.584 Base-Backbone interact. energy: -0.551 local terms energy: -232.834216 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -816.264459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.264459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.777648 (E_RNA) where: Base-Base interactions energy: -580.916 where: short stacking energy: -242.875 Base-Backbone interact. energy: -0.704 local terms energy: -235.157768 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -73.692 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: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -812.287263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.287263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.618526 (E_RNA) where: Base-Base interactions energy: -582.778 where: short stacking energy: -236.079 Base-Backbone interact. energy: -0.181 local terms energy: -229.659460 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -68.177 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: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -791.269635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.269635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.505358 (E_RNA) where: Base-Base interactions energy: -572.609 where: short stacking energy: -232.252 Base-Backbone interact. energy: 0.800 local terms energy: -219.696373 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -791.280463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.280463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.969479 (E_RNA) where: Base-Base interactions energy: -562.183 where: short stacking energy: -234.998 Base-Backbone interact. energy: -1.429 local terms energy: -228.356971 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -72.095 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: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -767.126809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.126809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.416410 (E_RNA) where: Base-Base interactions energy: -563.033 where: short stacking energy: -218.995 Base-Backbone interact. energy: 1.736 local terms energy: -206.118953 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -735.696533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.696533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.498434 (E_RNA) where: Base-Base interactions energy: -543.679 where: short stacking energy: -225.464 Base-Backbone interact. energy: -0.323 local terms energy: -192.496211 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -57.362 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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -730.491384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.491384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.240901 (E_RNA) where: Base-Base interactions energy: -518.127 where: short stacking energy: -205.780 Base-Backbone interact. energy: -1.260 local terms energy: -211.853932 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -60.337 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: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -860.814534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.814534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.186114 (E_RNA) where: Base-Base interactions energy: -605.030 where: short stacking energy: -248.877 Base-Backbone interact. energy: -1.030 local terms energy: -255.126654 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -848.611687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.611687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.490003 (E_RNA) where: Base-Base interactions energy: -609.660 where: short stacking energy: -251.286 Base-Backbone interact. energy: -0.574 local terms energy: -239.255968 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -75.155 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -854.595916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.595916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.960972 (E_RNA) where: Base-Base interactions energy: -608.392 where: short stacking energy: -233.888 Base-Backbone interact. energy: -2.020 local terms energy: -244.549584 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -70.319 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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -817.873201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.873201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.119598 (E_RNA) where: Base-Base interactions energy: -587.167 where: short stacking energy: -233.815 Base-Backbone interact. energy: -1.087 local terms energy: -229.866374 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -824.000814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.000814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.367074 (E_RNA) where: Base-Base interactions energy: -584.940 where: short stacking energy: -235.848 Base-Backbone interact. energy: -0.401 local terms energy: -239.025632 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -71.538 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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -809.538619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.538619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.915239 (E_RNA) where: Base-Base interactions energy: -577.583 where: short stacking energy: -240.869 Base-Backbone interact. energy: -0.177 local terms energy: -232.154947 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -66.885 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -787.508992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.508992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.907195 (E_RNA) where: Base-Base interactions energy: -571.963 where: short stacking energy: -233.782 Base-Backbone interact. energy: -0.041 local terms energy: -215.903998 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -65.836 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -757.618579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.618579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.151142 (E_RNA) where: Base-Base interactions energy: -550.781 where: short stacking energy: -215.891 Base-Backbone interact. energy: -1.473 local terms energy: -205.897482 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -65.537 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: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -761.285027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.285027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.609364 (E_RNA) where: Base-Base interactions energy: -557.789 where: short stacking energy: -227.044 Base-Backbone interact. energy: -0.035 local terms energy: -203.785387 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -69.059 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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -717.181765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.181765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.087961 (E_RNA) where: Base-Base interactions energy: -526.262 where: short stacking energy: -203.237 Base-Backbone interact. energy: -1.082 local terms energy: -190.743848 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -58.022 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: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -867.920172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.920172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.164826 (E_RNA) where: Base-Base interactions energy: -611.435 where: short stacking energy: -267.789 Base-Backbone interact. energy: -0.005 local terms energy: -256.725041 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -75.205 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: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -841.855292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.855292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.291598 (E_RNA) where: Base-Base interactions energy: -600.059 where: short stacking energy: -234.739 Base-Backbone interact. energy: -0.386 local terms energy: -241.846287 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -66.593 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: 179 Temperature: 1.000000 Total energy: -846.287758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.287758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.592512 (E_RNA) where: Base-Base interactions energy: -611.546 where: short stacking energy: -234.503 Base-Backbone interact. energy: -0.591 local terms energy: -234.455548 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -811.682618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.682618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.237307 (E_RNA) where: Base-Base interactions energy: -590.871 where: short stacking energy: -246.352 Base-Backbone interact. energy: -0.351 local terms energy: -221.015634 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -69.385 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: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -825.222040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.222040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.710392 (E_RNA) where: Base-Base interactions energy: -588.927 where: short stacking energy: -233.457 Base-Backbone interact. energy: -1.999 local terms energy: -234.784222 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -69.563 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: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -765.381814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.381814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.250471 (E_RNA) where: Base-Base interactions energy: -560.153 where: short stacking energy: -226.625 Base-Backbone interact. energy: 0.401 local terms energy: -206.499258 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -56.556 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -783.658865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.658865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.288501 (E_RNA) where: Base-Base interactions energy: -567.532 where: short stacking energy: -230.685 Base-Backbone interact. energy: -0.687 local terms energy: -216.069283 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -66.851 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -762.477894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.477894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.934754 (E_RNA) where: Base-Base interactions energy: -557.663 where: short stacking energy: -222.327 Base-Backbone interact. energy: -1.128 local terms energy: -204.144222 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -756.377307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.377307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.730125 (E_RNA) where: Base-Base interactions energy: -568.419 where: short stacking energy: -230.273 Base-Backbone interact. energy: -0.790 local terms energy: -187.521169 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -733.865754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.865754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.301208 (E_RNA) where: Base-Base interactions energy: -539.020 where: short stacking energy: -214.636 Base-Backbone interact. energy: -0.627 local terms energy: -194.654213 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -866.524630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.524630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.737452 (E_RNA) where: Base-Base interactions energy: -615.923 where: short stacking energy: -259.025 Base-Backbone interact. energy: -0.460 local terms energy: -250.354079 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -70.036 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -864.035177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.035177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.444508 (E_RNA) where: Base-Base interactions energy: -618.933 where: short stacking energy: -257.269 Base-Backbone interact. energy: -0.105 local terms energy: -245.406250 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -73.723 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -848.122984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.122984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.593241 (E_RNA) where: Base-Base interactions energy: -616.850 where: short stacking energy: -239.637 Base-Backbone interact. energy: -1.170 local terms energy: -230.573780 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -798.049555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.049555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.491263 (E_RNA) where: Base-Base interactions energy: -569.713 where: short stacking energy: -228.277 Base-Backbone interact. energy: -2.270 local terms energy: -226.508676 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -60.968 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -814.676562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.676562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.923767 (E_RNA) where: Base-Base interactions energy: -573.606 where: short stacking energy: -233.730 Base-Backbone interact. energy: 0.045 local terms energy: -241.362735 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -801.765768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.765768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.341162 (E_RNA) where: Base-Base interactions energy: -585.312 where: short stacking energy: -229.860 Base-Backbone interact. energy: -0.683 local terms energy: -216.345934 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -782.552302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.552302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.918975 (E_RNA) where: Base-Base interactions energy: -570.144 where: short stacking energy: -226.483 Base-Backbone interact. energy: 0.790 local terms energy: -213.565303 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -779.831864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.831864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.178075 (E_RNA) where: Base-Base interactions energy: -562.585 where: short stacking energy: -224.707 Base-Backbone interact. energy: -0.999 local terms energy: -216.593897 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -753.406017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.406017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.038292 (E_RNA) where: Base-Base interactions energy: -553.166 where: short stacking energy: -224.413 Base-Backbone interact. energy: -0.124 local terms energy: -200.748368 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -63.796 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -720.301876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.301876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.647301 (E_RNA) where: Base-Base interactions energy: -510.533 where: short stacking energy: -194.952 Base-Backbone interact. energy: -2.147 local terms energy: -208.967880 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -66.224 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: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -864.061885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.061885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.222212 (E_RNA) where: Base-Base interactions energy: -609.400 where: short stacking energy: -259.767 Base-Backbone interact. energy: -0.300 local terms energy: -254.522904 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -829.983026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.983026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.100009 (E_RNA) where: Base-Base interactions energy: -587.769 where: short stacking energy: -242.641 Base-Backbone interact. energy: -0.309 local terms energy: -243.022273 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -68.721 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: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -843.882833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.882833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.146911 (E_RNA) where: Base-Base interactions energy: -611.686 where: short stacking energy: -248.616 Base-Backbone interact. energy: -1.390 local terms energy: -231.071229 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -823.235734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.235734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.591485 (E_RNA) where: Base-Base interactions energy: -594.600 where: short stacking energy: -241.435 Base-Backbone interact. energy: -0.186 local terms energy: -228.805296 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -68.872 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -816.888673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.888673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.192362 (E_RNA) where: Base-Base interactions energy: -579.509 where: short stacking energy: -240.215 Base-Backbone interact. energy: -0.355 local terms energy: -237.328278 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -70.869 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -799.101982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.101982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.623915 (E_RNA) where: Base-Base interactions energy: -588.532 where: short stacking energy: -240.109 Base-Backbone interact. energy: 0.790 local terms energy: -211.881901 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -65.665 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -784.914131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.914131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.245006 (E_RNA) where: Base-Base interactions energy: -579.211 where: short stacking energy: -234.764 Base-Backbone interact. energy: -0.381 local terms energy: -205.652975 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -69.834 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -775.172751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.172751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.074104 (E_RNA) where: Base-Base interactions energy: -545.299 where: short stacking energy: -226.545 Base-Backbone interact. energy: -0.114 local terms energy: -230.660407 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -69.521 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: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -737.783811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.783811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.078947 (E_RNA) where: Base-Base interactions energy: -532.404 where: short stacking energy: -211.272 Base-Backbone interact. energy: -0.029 local terms energy: -206.646562 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -64.207 Dist. restrs. and SS energy: 1.295 (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: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -718.244983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.244983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.740820 (E_RNA) where: Base-Base interactions energy: -541.946 where: short stacking energy: -198.338 Base-Backbone interact. energy: -1.964 local terms energy: -174.830567 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -52.634 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: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -865.460881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.460881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.738338 (E_RNA) where: Base-Base interactions energy: -623.207 where: short stacking energy: -254.200 Base-Backbone interact. energy: -0.598 local terms energy: -241.933805 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -70.973 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -863.130663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.130663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.493530 (E_RNA) where: Base-Base interactions energy: -616.016 where: short stacking energy: -252.902 Base-Backbone interact. energy: -0.660 local terms energy: -246.816849 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -841.070640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.070640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.291374 (E_RNA) where: Base-Base interactions energy: -595.516 where: short stacking energy: -244.594 Base-Backbone interact. energy: -0.210 local terms energy: -245.565622 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -71.768 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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -825.123864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.123864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.787556 (E_RNA) where: Base-Base interactions energy: -597.903 where: short stacking energy: -248.385 Base-Backbone interact. energy: -1.126 local terms energy: -226.758732 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -809.198763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.198763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.458306 (E_RNA) where: Base-Base interactions energy: -586.465 where: short stacking energy: -239.487 Base-Backbone interact. energy: -0.267 local terms energy: -222.725893 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -65.265 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -787.879688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.879688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.119695 (E_RNA) where: Base-Base interactions energy: -569.575 where: short stacking energy: -240.850 Base-Backbone interact. energy: -0.439 local terms energy: -218.105714 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -65.836 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -771.676604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.676604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.938991 (E_RNA) where: Base-Base interactions energy: -541.117 where: short stacking energy: -222.829 Base-Backbone interact. energy: -1.546 local terms energy: -230.275795 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -66.931 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -766.888406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.888406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.281744 (E_RNA) where: Base-Base interactions energy: -560.803 where: short stacking energy: -237.778 Base-Backbone interact. energy: 0.817 local terms energy: -207.295678 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -66.637 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -737.085872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.085872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.302515 (E_RNA) where: Base-Base interactions energy: -525.907 where: short stacking energy: -211.184 Base-Backbone interact. energy: -0.108 local terms energy: -212.287692 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -61.536 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -734.097890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.097890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.465476 (E_RNA) where: Base-Base interactions energy: -536.969 where: short stacking energy: -212.275 Base-Backbone interact. energy: -0.001 local terms energy: -197.495790 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -873.157296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.157296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.580729 (E_RNA) where: Base-Base interactions energy: -626.440 where: short stacking energy: -268.699 Base-Backbone interact. energy: -0.880 local terms energy: -246.260262 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -76.928 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -859.051027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.051027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.261233 (E_RNA) where: Base-Base interactions energy: -616.790 where: short stacking energy: -255.397 Base-Backbone interact. energy: -0.510 local terms energy: -241.961143 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -71.990 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -841.302516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.302516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.972494 (E_RNA) where: Base-Base interactions energy: -593.746 where: short stacking energy: -250.825 Base-Backbone interact. energy: -1.862 local terms energy: -246.364095 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -71.091 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: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -817.737494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.737494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.580337 (E_RNA) where: Base-Base interactions energy: -586.163 where: short stacking energy: -239.326 Base-Backbone interact. energy: -1.005 local terms energy: -231.412229 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -62.104 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: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -806.167463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.167463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.845535 (E_RNA) where: Base-Base interactions energy: -579.070 where: short stacking energy: -227.478 Base-Backbone interact. energy: -1.123 local terms energy: -227.651995 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -64.406 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -786.259092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.259092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.880364 (E_RNA) where: Base-Base interactions energy: -559.159 where: short stacking energy: -225.156 Base-Backbone interact. energy: -0.309 local terms energy: -227.412779 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -779.726473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.726473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.627433 (E_RNA) where: Base-Base interactions energy: -565.896 where: short stacking energy: -229.153 Base-Backbone interact. energy: -0.609 local terms energy: -214.121934 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -68.190 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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -780.543529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.543529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.206685 (E_RNA) where: Base-Base interactions energy: -569.048 where: short stacking energy: -232.471 Base-Backbone interact. energy: -0.507 local terms energy: -211.651140 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -71.393 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: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -749.336146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.336146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.145545 (E_RNA) where: Base-Base interactions energy: -540.783 where: short stacking energy: -219.551 Base-Backbone interact. energy: -0.747 local terms energy: -208.615303 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -61.086 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -746.949017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.949017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.185055 (E_RNA) where: Base-Base interactions energy: -545.631 where: short stacking energy: -221.826 Base-Backbone interact. energy: -0.356 local terms energy: -202.197917 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -875.907432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.907432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.301167 (E_RNA) where: Base-Base interactions energy: -614.931 where: short stacking energy: -266.599 Base-Backbone interact. energy: -0.709 local terms energy: -260.661249 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -76.878 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -845.197218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.197218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.658055 (E_RNA) where: Base-Base interactions energy: -600.705 where: short stacking energy: -245.624 Base-Backbone interact. energy: -1.988 local terms energy: -242.965116 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -66.743 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: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -839.615063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.615063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.988340 (E_RNA) where: Base-Base interactions energy: -602.895 where: short stacking energy: -258.180 Base-Backbone interact. energy: 0.157 local terms energy: -237.250139 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -70.601 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -811.096302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.096302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.627028 (E_RNA) where: Base-Base interactions energy: -576.877 where: short stacking energy: -227.882 Base-Backbone interact. energy: -1.585 local terms energy: -233.164270 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -63.101 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -837.749302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.749302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.203324 (E_RNA) where: Base-Base interactions energy: -587.256 where: short stacking energy: -235.967 Base-Backbone interact. energy: -1.001 local terms energy: -249.946220 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -776.203829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.203829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.548070 (E_RNA) where: Base-Base interactions energy: -552.477 where: short stacking energy: -222.630 Base-Backbone interact. energy: -0.347 local terms energy: -223.724436 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -61.962 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -778.086281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.086281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.556593 (E_RNA) where: Base-Base interactions energy: -563.071 where: short stacking energy: -234.466 Base-Backbone interact. energy: -1.062 local terms energy: -214.423680 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -69.643 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: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -767.338075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.338075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.664964 (E_RNA) where: Base-Base interactions energy: -552.677 where: short stacking energy: -226.278 Base-Backbone interact. energy: -1.213 local terms energy: -213.774876 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -66.124 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -734.495858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.495858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.946863 (E_RNA) where: Base-Base interactions energy: -535.803 where: short stacking energy: -213.096 Base-Backbone interact. energy: 0.865 local terms energy: -200.008744 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -731.724852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.724852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.704849 (E_RNA) where: Base-Base interactions energy: -540.041 where: short stacking energy: -213.331 Base-Backbone interact. energy: -0.017 local terms energy: -192.647482 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -57.092 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: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -861.681627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.681627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.118777 (E_RNA) where: Base-Base interactions energy: -613.852 where: short stacking energy: -251.691 Base-Backbone interact. energy: -0.939 local terms energy: -247.328560 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -72.584 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: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -849.917701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.917701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.213377 (E_RNA) where: Base-Base interactions energy: -595.637 where: short stacking energy: -251.717 Base-Backbone interact. energy: -0.539 local terms energy: -254.037826 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -74.098 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -854.814898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.814898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.135791 (E_RNA) where: Base-Base interactions energy: -610.123 where: short stacking energy: -239.774 Base-Backbone interact. energy: -0.171 local terms energy: -244.841712 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -67.449 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -825.677624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.677624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.088091 (E_RNA) where: Base-Base interactions energy: -584.435 where: short stacking energy: -236.398 Base-Backbone interact. energy: -0.739 local terms energy: -240.913888 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -69.182 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: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -815.732261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.732261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.078357 (E_RNA) where: Base-Base interactions energy: -578.982 where: short stacking energy: -245.365 Base-Backbone interact. energy: -0.684 local terms energy: -236.411758 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -70.251 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -782.504010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.504010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.824856 (E_RNA) where: Base-Base interactions energy: -573.770 where: short stacking energy: -231.945 Base-Backbone interact. energy: -0.586 local terms energy: -208.468443 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -782.567246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.567246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.884152 (E_RNA) where: Base-Base interactions energy: -563.226 where: short stacking energy: -235.792 Base-Backbone interact. energy: 0.247 local terms energy: -219.904377 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -65.576 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -757.258666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.258666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.633544 (E_RNA) where: Base-Base interactions energy: -547.626 where: short stacking energy: -210.158 Base-Backbone interact. energy: 0.082 local terms energy: -210.089885 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -696.334202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.334202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.027476 (E_RNA) where: Base-Base interactions energy: -521.208 where: short stacking energy: -199.141 Base-Backbone interact. energy: 0.199 local terms energy: -176.019006 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -745.070500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.070500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.406288 (E_RNA) where: Base-Base interactions energy: -543.716 where: short stacking energy: -225.257 Base-Backbone interact. energy: -1.365 local terms energy: -201.324720 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -65.616 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -867.663635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.663635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.128810 (E_RNA) where: Base-Base interactions energy: -615.603 where: short stacking energy: -254.153 Base-Backbone interact. energy: -0.121 local terms energy: -252.405083 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -72.108 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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -852.542036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.542036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.189144 (E_RNA) where: Base-Base interactions energy: -607.205 where: short stacking energy: -253.962 Base-Backbone interact. energy: -0.420 local terms energy: -245.564465 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -69.331 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -851.804621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.804621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.211327 (E_RNA) where: Base-Base interactions energy: -610.341 where: short stacking energy: -249.874 Base-Backbone interact. energy: -0.933 local terms energy: -240.937297 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -73.486 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -810.169892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.169892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.725801 (E_RNA) where: Base-Base interactions energy: -579.989 where: short stacking energy: -234.477 Base-Backbone interact. energy: -0.076 local terms energy: -230.660566 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -812.584936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.584936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.084885 (E_RNA) where: Base-Base interactions energy: -592.908 where: short stacking energy: -244.523 Base-Backbone interact. energy: -0.816 local terms energy: -219.360944 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -69.214 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: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -796.364721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.364721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.826467 (E_RNA) where: Base-Base interactions energy: -576.905 where: short stacking energy: -222.707 Base-Backbone interact. energy: -0.440 local terms energy: -219.481877 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -64.083 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -789.047100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.047100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.351955 (E_RNA) where: Base-Base interactions energy: -561.703 where: short stacking energy: -223.848 Base-Backbone interact. energy: -0.585 local terms energy: -227.063241 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -65.474 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -772.425196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.425196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.969472 (E_RNA) where: Base-Base interactions energy: -560.762 where: short stacking energy: -234.296 Base-Backbone interact. energy: -0.104 local terms energy: -212.103258 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -64.697 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: 186 Temperature: 1.300000 Total energy: -747.858241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.858241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.779734 (E_RNA) where: Base-Base interactions energy: -532.822 where: short stacking energy: -221.976 Base-Backbone interact. energy: -2.104 local terms energy: -213.853604 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -69.465 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: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -722.509899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.509899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.477359 (E_RNA) where: Base-Base interactions energy: -540.825 where: short stacking energy: -211.314 Base-Backbone interact. energy: 0.022 local terms energy: -182.673935 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -867.851877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.851877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.420842 (E_RNA) where: Base-Base interactions energy: -623.404 where: short stacking energy: -261.435 Base-Backbone interact. energy: -1.392 local terms energy: -243.624610 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -71.252 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -853.442702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.442702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.500972 (E_RNA) where: Base-Base interactions energy: -606.887 where: short stacking energy: -249.554 Base-Backbone interact. energy: -1.807 local terms energy: -244.806416 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -74.588 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -830.044487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.044487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.457532 (E_RNA) where: Base-Base interactions energy: -598.463 where: short stacking energy: -244.213 Base-Backbone interact. energy: -0.868 local terms energy: -231.126264 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -71.933 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -820.870089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.870089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.294345 (E_RNA) where: Base-Base interactions energy: -587.531 where: short stacking energy: -241.360 Base-Backbone interact. energy: -1.579 local terms energy: -232.184396 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -71.521 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -793.312483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.312483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.760975 (E_RNA) where: Base-Base interactions energy: -565.489 where: short stacking energy: -224.186 Base-Backbone interact. energy: -1.115 local terms energy: -227.157071 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -63.438 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -791.667630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.667630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.014279 (E_RNA) where: Base-Base interactions energy: -576.938 where: short stacking energy: -233.257 Base-Backbone interact. energy: -1.235 local terms energy: -213.841480 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -778.011413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.011413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.754795 (E_RNA) where: Base-Base interactions energy: -555.036 where: short stacking energy: -225.862 Base-Backbone interact. energy: -1.728 local terms energy: -221.991281 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -65.577 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: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -769.976896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.976896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.575240 (E_RNA) where: Base-Base interactions energy: -563.832 where: short stacking energy: -224.387 Base-Backbone interact. energy: -0.056 local terms energy: -206.686787 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -783.673654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.673654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.837735 (E_RNA) where: Base-Base interactions energy: -557.104 where: short stacking energy: -223.085 Base-Backbone interact. energy: -1.791 local terms energy: -224.942824 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -69.194 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -710.091666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.091666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.619660 (E_RNA) where: Base-Base interactions energy: -537.511 where: short stacking energy: -213.725 Base-Backbone interact. energy: 0.495 local terms energy: -177.603615 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -53.812 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -851.104612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.104612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.726269 (E_RNA) where: Base-Base interactions energy: -611.776 where: short stacking energy: -258.624 Base-Backbone interact. energy: -1.630 local terms energy: -238.319870 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -71.497 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -862.393700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.393700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.559829 (E_RNA) where: Base-Base interactions energy: -614.882 where: short stacking energy: -254.204 Base-Backbone interact. energy: -0.297 local terms energy: -247.381061 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -70.165 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: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -829.284628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.284628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.953387 (E_RNA) where: Base-Base interactions energy: -591.070 where: short stacking energy: -238.435 Base-Backbone interact. energy: -0.395 local terms energy: -238.489066 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -66.097 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: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -840.558508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.558508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.710473 (E_RNA) where: Base-Base interactions energy: -606.342 where: short stacking energy: -246.397 Base-Backbone interact. energy: -1.674 local terms energy: -232.694308 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -74.224 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -806.436812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.436812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.031613 (E_RNA) where: Base-Base interactions energy: -582.997 where: short stacking energy: -230.369 Base-Backbone interact. energy: -2.254 local terms energy: -221.780580 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -62.197 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: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -788.491695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.491695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.968508 (E_RNA) where: Base-Base interactions energy: -563.372 where: short stacking energy: -224.937 Base-Backbone interact. energy: -0.273 local terms energy: -225.323127 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -63.248 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -770.229710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.229710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.524775 (E_RNA) where: Base-Base interactions energy: -557.099 where: short stacking energy: -215.067 Base-Backbone interact. energy: -0.159 local terms energy: -213.266709 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -757.732518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.732518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.697225 (E_RNA) where: Base-Base interactions energy: -532.067 where: short stacking energy: -211.048 Base-Backbone interact. energy: -0.104 local terms energy: -226.526755 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -744.920518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.920518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.642373 (E_RNA) where: Base-Base interactions energy: -534.391 where: short stacking energy: -221.015 Base-Backbone interact. energy: -0.458 local terms energy: -210.793047 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -740.662616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.662616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.206110 (E_RNA) where: Base-Base interactions energy: -527.622 where: short stacking energy: -203.306 Base-Backbone interact. energy: -2.099 local terms energy: -211.485340 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -58.537 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: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -878.586212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.586212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.113448 (E_RNA) where: Base-Base interactions energy: -627.795 where: short stacking energy: -267.945 Base-Backbone interact. energy: -1.337 local terms energy: -249.980889 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -76.817 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: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -849.879049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.879049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.205645 (E_RNA) where: Base-Base interactions energy: -611.075 where: short stacking energy: -254.106 Base-Backbone interact. energy: -0.249 local terms energy: -238.881797 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -75.571 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -860.909641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.909641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.196573 (E_RNA) where: Base-Base interactions energy: -607.929 where: short stacking energy: -250.248 Base-Backbone interact. energy: -0.958 local terms energy: -252.309329 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -77.105 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -816.335692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.335692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.220545 (E_RNA) where: Base-Base interactions energy: -591.909 where: short stacking energy: -230.399 Base-Backbone interact. energy: -1.959 local terms energy: -223.351871 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -792.197852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.197852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.474774 (E_RNA) where: Base-Base interactions energy: -565.451 where: short stacking energy: -225.782 Base-Backbone interact. energy: -1.250 local terms energy: -225.773808 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -807.928090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.928090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.346871 (E_RNA) where: Base-Base interactions energy: -573.706 where: short stacking energy: -240.026 Base-Backbone interact. energy: -1.376 local terms energy: -233.264576 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -60.462 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -768.323050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.323050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.022150 (E_RNA) where: Base-Base interactions energy: -556.939 where: short stacking energy: -223.118 Base-Backbone interact. energy: -0.087 local terms energy: -211.995797 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -764.068863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.068863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.420420 (E_RNA) where: Base-Base interactions energy: -549.906 where: short stacking energy: -222.513 Base-Backbone interact. energy: -0.760 local terms energy: -213.754393 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -62.383 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -768.550915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.550915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.972746 (E_RNA) where: Base-Base interactions energy: -549.343 where: short stacking energy: -216.820 Base-Backbone interact. energy: -0.847 local terms energy: -218.782437 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -65.871 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -748.485741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.485741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.831806 (E_RNA) where: Base-Base interactions energy: -555.459 where: short stacking energy: -226.879 Base-Backbone interact. energy: 0.373 local terms energy: -194.745626 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -58.447 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: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -866.748853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.748853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.255363 (E_RNA) where: Base-Base interactions energy: -621.006 where: short stacking energy: -257.479 Base-Backbone interact. energy: -0.452 local terms energy: -245.797314 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -854.071771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.071771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.156312 (E_RNA) where: Base-Base interactions energy: -610.928 where: short stacking energy: -248.337 Base-Backbone interact. energy: -1.372 local terms energy: -241.856332 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -73.491 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -836.593865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.593865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.163578 (E_RNA) where: Base-Base interactions energy: -600.118 where: short stacking energy: -234.023 Base-Backbone interact. energy: -0.791 local terms energy: -236.254011 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -66.538 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -838.931202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.931202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.062209 (E_RNA) where: Base-Base interactions energy: -601.821 where: short stacking energy: -260.880 Base-Backbone interact. energy: -1.203 local terms energy: -237.038683 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -72.615 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: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -805.811931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.811931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.147993 (E_RNA) where: Base-Base interactions energy: -576.314 where: short stacking energy: -227.375 Base-Backbone interact. energy: -0.103 local terms energy: -229.730817 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -797.071796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.071796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.770402 (E_RNA) where: Base-Base interactions energy: -560.454 where: short stacking energy: -226.679 Base-Backbone interact. energy: -0.228 local terms energy: -237.088259 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -66.282 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -769.436461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.436461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.978145 (E_RNA) where: Base-Base interactions energy: -552.125 where: short stacking energy: -219.347 Base-Backbone interact. energy: -0.381 local terms energy: -217.472467 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -60.426 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -747.285807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.285807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.786656 (E_RNA) where: Base-Base interactions energy: -547.438 where: short stacking energy: -208.872 Base-Backbone interact. energy: -0.375 local terms energy: -199.974326 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -56.118 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: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -754.687407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.687407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.124130 (E_RNA) where: Base-Base interactions energy: -557.613 where: short stacking energy: -222.284 Base-Backbone interact. energy: 0.933 local terms energy: -198.443835 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -61.174 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: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -733.407821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.407821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.081627 (E_RNA) where: Base-Base interactions energy: -530.028 where: short stacking energy: -211.610 Base-Backbone interact. energy: -2.054 local terms energy: -202.000485 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -861.150550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.150550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.411162 (E_RNA) where: Base-Base interactions energy: -602.124 where: short stacking energy: -256.558 Base-Backbone interact. energy: -1.665 local terms energy: -257.622484 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -69.559 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -847.292285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.292285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.871939 (E_RNA) where: Base-Base interactions energy: -603.235 where: short stacking energy: -243.085 Base-Backbone interact. energy: -2.803 local terms energy: -241.833298 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -72.496 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -828.984117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.984117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.540623 (E_RNA) where: Base-Base interactions energy: -592.010 where: short stacking energy: -246.182 Base-Backbone interact. energy: -0.800 local terms energy: -236.730897 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -69.169 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: 191 Temperature: 1.050000 Total energy: -830.017914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.017914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.328402 (E_RNA) where: Base-Base interactions energy: -592.070 where: short stacking energy: -250.386 Base-Backbone interact. energy: -0.290 local terms energy: -237.968925 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -71.410 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: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -810.423372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.423372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.879542 (E_RNA) where: Base-Base interactions energy: -575.694 where: short stacking energy: -237.343 Base-Backbone interact. energy: -0.178 local terms energy: -235.007151 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -782.597719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.597719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.783705 (E_RNA) where: Base-Base interactions energy: -569.644 where: short stacking energy: -219.179 Base-Backbone interact. energy: -0.414 local terms energy: -212.726256 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -783.556886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.556886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.991858 (E_RNA) where: Base-Base interactions energy: -574.759 where: short stacking energy: -235.999 Base-Backbone interact. energy: -1.454 local terms energy: -207.778639 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -62.568 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -760.588690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.588690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.311987 (E_RNA) where: Base-Base interactions energy: -553.460 where: short stacking energy: -222.961 Base-Backbone interact. energy: -0.972 local terms energy: -206.880590 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -58.281 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -743.021461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.021461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.343069 (E_RNA) where: Base-Base interactions energy: -566.857 where: short stacking energy: -217.683 Base-Backbone interact. energy: -0.476 local terms energy: -176.010419 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -730.262423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.262423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.458251 (E_RNA) where: Base-Base interactions energy: -545.681 where: short stacking energy: -214.276 Base-Backbone interact. energy: -0.491 local terms energy: -185.285773 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -59.791 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -851.297337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.297337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.845442 (E_RNA) where: Base-Base interactions energy: -615.006 where: short stacking energy: -243.613 Base-Backbone interact. energy: -1.067 local terms energy: -235.772830 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -71.071 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: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -858.819843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.819843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.092860 (E_RNA) where: Base-Base interactions energy: -627.256 where: short stacking energy: -262.490 Base-Backbone interact. energy: -0.576 local terms energy: -231.261441 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -71.412 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -823.563408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.563408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.663387 (E_RNA) where: Base-Base interactions energy: -586.664 where: short stacking energy: -235.489 Base-Backbone interact. energy: -1.490 local terms energy: -235.508454 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -63.615 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -836.872865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.872865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.278503 (E_RNA) where: Base-Base interactions energy: -594.210 where: short stacking energy: -248.849 Base-Backbone interact. energy: -1.500 local terms energy: -241.568430 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -71.094 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -797.611670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.611670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.161328 (E_RNA) where: Base-Base interactions energy: -568.565 where: short stacking energy: -231.388 Base-Backbone interact. energy: 0.287 local terms energy: -229.882880 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -799.268830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.268830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.762756 (E_RNA) where: Base-Base interactions energy: -575.268 where: short stacking energy: -235.622 Base-Backbone interact. energy: -1.048 local terms energy: -223.446070 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -67.234 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: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -768.676438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.676438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.214878 (E_RNA) where: Base-Base interactions energy: -561.639 where: short stacking energy: -228.070 Base-Backbone interact. energy: -0.976 local terms energy: -206.599838 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -60.648 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -773.429817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.429817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.062791 (E_RNA) where: Base-Base interactions energy: -556.567 where: short stacking energy: -224.641 Base-Backbone interact. energy: -1.274 local terms energy: -216.221877 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -63.376 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: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -744.389323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.389323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.392759 (E_RNA) where: Base-Base interactions energy: -539.825 where: short stacking energy: -220.538 Base-Backbone interact. energy: -0.297 local terms energy: -205.270937 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -59.997 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -739.232691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.232691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.588201 (E_RNA) where: Base-Base interactions energy: -521.957 where: short stacking energy: -206.660 Base-Backbone interact. energy: 0.579 local terms energy: -218.210864 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -61.881 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -857.034082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.034082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.646841 (E_RNA) where: Base-Base interactions energy: -606.755 where: short stacking energy: -252.676 Base-Backbone interact. energy: -1.983 local terms energy: -248.909262 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -72.206 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -866.478445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.478445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.840400 (E_RNA) where: Base-Base interactions energy: -628.239 where: short stacking energy: -260.813 Base-Backbone interact. energy: -1.422 local terms energy: -237.179381 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -69.965 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -815.346365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.346365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.652959 (E_RNA) where: Base-Base interactions energy: -580.728 where: short stacking energy: -234.362 Base-Backbone interact. energy: -0.982 local terms energy: -233.943026 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -66.089 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -829.627228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.627228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.120459 (E_RNA) where: Base-Base interactions energy: -592.120 where: short stacking energy: -236.701 Base-Backbone interact. energy: -0.456 local terms energy: -237.544050 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -69.653 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: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -801.554285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.554285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.380174 (E_RNA) where: Base-Base interactions energy: -577.898 where: short stacking energy: -231.082 Base-Backbone interact. energy: -0.337 local terms energy: -224.144703 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -790.596298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.596298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.621887 (E_RNA) where: Base-Base interactions energy: -580.386 where: short stacking energy: -243.351 Base-Backbone interact. energy: -0.523 local terms energy: -210.713020 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -62.032 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -781.398741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.398741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.020018 (E_RNA) where: Base-Base interactions energy: -565.810 where: short stacking energy: -226.518 Base-Backbone interact. energy: -2.455 local terms energy: -213.755111 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -69.350 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: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -751.500085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.500085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.058317 (E_RNA) where: Base-Base interactions energy: -546.963 where: short stacking energy: -216.247 Base-Backbone interact. energy: -0.345 local terms energy: -204.749845 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -54.644 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: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -742.078932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.078932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.629429 (E_RNA) where: Base-Base interactions energy: -531.722 where: short stacking energy: -215.350 Base-Backbone interact. energy: 1.012 local terms energy: -211.919089 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -718.179183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.179183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.377732 (E_RNA) where: Base-Base interactions energy: -520.851 where: short stacking energy: -198.656 Base-Backbone interact. energy: 0.297 local terms energy: -198.823705 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -871.499794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.499794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.791919 (E_RNA) where: Base-Base interactions energy: -630.278 where: short stacking energy: -259.521 Base-Backbone interact. energy: -0.755 local terms energy: -240.758747 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -864.555478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.555478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.014427 (E_RNA) where: Base-Base interactions energy: -616.164 where: short stacking energy: -252.829 Base-Backbone interact. energy: -0.677 local terms energy: -248.173468 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -75.522 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -839.068420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.068420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.659338 (E_RNA) where: Base-Base interactions energy: -597.346 where: short stacking energy: -237.379 Base-Backbone interact. energy: -0.986 local terms energy: -241.327655 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -69.668 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: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -820.619218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.619218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.458477 (E_RNA) where: Base-Base interactions energy: -595.497 where: short stacking energy: -248.390 Base-Backbone interact. energy: -1.712 local terms energy: -224.249020 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -66.213 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: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -801.660994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.660994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.881701 (E_RNA) where: Base-Base interactions energy: -577.344 where: short stacking energy: -238.183 Base-Backbone interact. energy: -0.295 local terms energy: -224.242749 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -73.514 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -790.235174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.235174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.386010 (E_RNA) where: Base-Base interactions energy: -568.974 where: short stacking energy: -219.689 Base-Backbone interact. energy: -1.133 local terms energy: -220.279699 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -61.625 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -780.217337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.217337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.071842 (E_RNA) where: Base-Base interactions energy: -551.334 where: short stacking energy: -228.020 Base-Backbone interact. energy: -0.708 local terms energy: -229.030025 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -69.085 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: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -761.981813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.981813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.203226 (E_RNA) where: Base-Base interactions energy: -557.076 where: short stacking energy: -220.554 Base-Backbone interact. energy: -0.586 local terms energy: -204.540797 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -59.914 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -742.565290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.565290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.361143 (E_RNA) where: Base-Base interactions energy: -537.767 where: short stacking energy: -207.453 Base-Backbone interact. energy: 1.310 local terms energy: -206.904721 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -60.578 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: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -740.823675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.823675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.394420 (E_RNA) where: Base-Base interactions energy: -542.550 where: short stacking energy: -212.677 Base-Backbone interact. energy: -1.314 local terms energy: -197.530312 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -54.552 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: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -879.724569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.724569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.001515 (E_RNA) where: Base-Base interactions energy: -625.808 where: short stacking energy: -260.421 Base-Backbone interact. energy: -2.158 local terms energy: -252.035246 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -72.628 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -865.809260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.809260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.047864 (E_RNA) where: Base-Base interactions energy: -608.625 where: short stacking energy: -261.232 Base-Backbone interact. energy: -0.308 local terms energy: -257.115010 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -74.715 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -845.351869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.351869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.775691 (E_RNA) where: Base-Base interactions energy: -593.883 where: short stacking energy: -254.317 Base-Backbone interact. energy: 0.032 local terms energy: -251.924425 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -72.507 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -822.720821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.720821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.478069 (E_RNA) where: Base-Base interactions energy: -595.263 where: short stacking energy: -246.615 Base-Backbone interact. energy: -1.509 local terms energy: -226.705261 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -71.336 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: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -795.277226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.277226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.764717 (E_RNA) where: Base-Base interactions energy: -579.144 where: short stacking energy: -230.477 Base-Backbone interact. energy: -0.038 local terms energy: -216.582100 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -66.827 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -791.151549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.151549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.669278 (E_RNA) where: Base-Base interactions energy: -564.962 where: short stacking energy: -224.848 Base-Backbone interact. energy: -0.192 local terms energy: -226.514867 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -67.872 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -774.439272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.439272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.614597 (E_RNA) where: Base-Base interactions energy: -556.176 where: short stacking energy: -228.879 Base-Backbone interact. energy: -0.433 local terms energy: -218.005588 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -761.842093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.842093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.563703 (E_RNA) where: Base-Base interactions energy: -550.834 where: short stacking energy: -224.696 Base-Backbone interact. energy: -1.399 local terms energy: -210.330587 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -63.823 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -756.738203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.738203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.526690 (E_RNA) where: Base-Base interactions energy: -556.121 where: short stacking energy: -223.093 Base-Backbone interact. energy: -1.170 local terms energy: -200.234956 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -61.108 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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -733.673920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.673920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.769579 (E_RNA) where: Base-Base interactions energy: -533.734 where: short stacking energy: -219.114 Base-Backbone interact. energy: -0.571 local terms energy: -200.464712 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -61.718 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -871.524329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.524329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.702714 (E_RNA) where: Base-Base interactions energy: -624.045 where: short stacking energy: -257.332 Base-Backbone interact. energy: -0.473 local terms energy: -247.184799 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -72.609 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -857.676823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.676823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.035713 (E_RNA) where: Base-Base interactions energy: -611.170 where: short stacking energy: -241.700 Base-Backbone interact. energy: -1.145 local terms energy: -245.721345 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -71.175 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -849.171766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.171766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.418011 (E_RNA) where: Base-Base interactions energy: -608.595 where: short stacking energy: -248.823 Base-Backbone interact. energy: -0.354 local terms energy: -240.468355 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -819.589221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.589221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.889055 (E_RNA) where: Base-Base interactions energy: -578.416 where: short stacking energy: -229.908 Base-Backbone interact. energy: -0.176 local terms energy: -241.297003 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -71.656 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -788.175049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.175049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.904794 (E_RNA) where: Base-Base interactions energy: -568.145 where: short stacking energy: -229.609 Base-Backbone interact. energy: 1.040 local terms energy: -221.799854 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -64.301 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: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -796.945808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.945808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.572691 (E_RNA) where: Base-Base interactions energy: -580.904 where: short stacking energy: -232.360 Base-Backbone interact. energy: -1.454 local terms energy: -215.214700 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -66.017 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: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -751.554723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.554723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.015730 (E_RNA) where: Base-Base interactions energy: -551.783 where: short stacking energy: -222.527 Base-Backbone interact. energy: -0.410 local terms energy: -199.823208 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -62.726 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -757.692707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.692707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.149762 (E_RNA) where: Base-Base interactions energy: -556.046 where: short stacking energy: -225.734 Base-Backbone interact. energy: -1.461 local terms energy: -200.642747 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -746.716089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.716089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.216734 (E_RNA) where: Base-Base interactions energy: -547.122 where: short stacking energy: -220.793 Base-Backbone interact. energy: -0.151 local terms energy: -199.944593 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -58.642 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: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -736.196400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.196400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.979016 (E_RNA) where: Base-Base interactions energy: -531.540 where: short stacking energy: -212.066 Base-Backbone interact. energy: -0.859 local terms energy: -204.579526 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -61.260 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: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -872.589934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.589934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.582088 (E_RNA) where: Base-Base interactions energy: -616.305 where: short stacking energy: -255.074 Base-Backbone interact. energy: -0.667 local terms energy: -256.609653 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -74.105 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: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -840.044258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.044258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.172803 (E_RNA) where: Base-Base interactions energy: -603.682 where: short stacking energy: -234.825 Base-Backbone interact. energy: -0.448 local terms energy: -236.042505 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -68.875 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -845.874634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.874634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.308725 (E_RNA) where: Base-Base interactions energy: -608.191 where: short stacking energy: -246.528 Base-Backbone interact. energy: -2.570 local terms energy: -235.547354 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -69.355 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -814.449624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.449624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.040514 (E_RNA) where: Base-Base interactions energy: -580.329 where: short stacking energy: -243.411 Base-Backbone interact. energy: -0.710 local terms energy: -234.001709 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -69.738 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -793.726686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.726686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.025511 (E_RNA) where: Base-Base interactions energy: -553.044 where: short stacking energy: -223.287 Base-Backbone interact. energy: -0.476 local terms energy: -240.505749 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -72.358 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -794.840905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.840905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.009123 (E_RNA) where: Base-Base interactions energy: -579.221 where: short stacking energy: -232.312 Base-Backbone interact. energy: -0.439 local terms energy: -215.348651 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -64.744 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -791.231430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.231430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.643241 (E_RNA) where: Base-Base interactions energy: -561.644 where: short stacking energy: -234.698 Base-Backbone interact. energy: -0.810 local terms energy: -229.189979 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -66.850 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -769.593980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.593980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.965530 (E_RNA) where: Base-Base interactions energy: -570.418 where: short stacking energy: -218.859 Base-Backbone interact. energy: 3.068 local terms energy: -202.616162 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -62.614 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -753.856256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.856256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.387477 (E_RNA) where: Base-Base interactions energy: -557.786 where: short stacking energy: -216.051 Base-Backbone interact. energy: -0.543 local terms energy: -196.058339 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -65.783 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: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -728.244993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.244993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.660679 (E_RNA) where: Base-Base interactions energy: -527.092 where: short stacking energy: -198.204 Base-Backbone interact. energy: -1.900 local terms energy: -199.667956 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -870.983453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.983453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.287794 (E_RNA) where: Base-Base interactions energy: -616.204 where: short stacking energy: -254.755 Base-Backbone interact. energy: -0.002 local terms energy: -255.082188 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -67.180 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: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -865.827643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.827643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.058323 (E_RNA) where: Base-Base interactions energy: -618.699 where: short stacking energy: -261.259 Base-Backbone interact. energy: -0.959 local terms energy: -246.399532 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -75.854 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -839.032876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.032876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.476084 (E_RNA) where: Base-Base interactions energy: -600.908 where: short stacking energy: -255.142 Base-Backbone interact. energy: -0.657 local terms energy: -237.911191 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -74.185 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -825.065436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.065436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.527071 (E_RNA) where: Base-Base interactions energy: -584.323 where: short stacking energy: -239.884 Base-Backbone interact. energy: -0.704 local terms energy: -240.499777 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -68.178 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: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -819.691760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.691760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.023517 (E_RNA) where: Base-Base interactions energy: -573.047 where: short stacking energy: -231.165 Base-Backbone interact. energy: -0.967 local terms energy: -246.009112 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -73.344 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -801.282766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.282766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.702260 (E_RNA) where: Base-Base interactions energy: -568.946 where: short stacking energy: -227.322 Base-Backbone interact. energy: -1.707 local terms energy: -231.049405 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -64.951 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: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -796.072125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.072125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.306147 (E_RNA) where: Base-Base interactions energy: -576.232 where: short stacking energy: -226.793 Base-Backbone interact. energy: 0.852 local terms energy: -220.926623 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -775.342835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.342835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.032942 (E_RNA) where: Base-Base interactions energy: -552.511 where: short stacking energy: -225.341 Base-Backbone interact. energy: -0.240 local terms energy: -223.282239 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -65.362 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: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -732.038161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.038161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.751532 (E_RNA) where: Base-Base interactions energy: -534.055 where: short stacking energy: -214.698 Base-Backbone interact. energy: -0.064 local terms energy: -198.632555 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -51.384 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: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -718.689417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.689417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.879856 (E_RNA) where: Base-Base interactions energy: -513.950 where: short stacking energy: -205.651 Base-Backbone interact. energy: -0.822 local terms energy: -205.107696 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -61.831 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: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -856.178192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.178192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.752909 (E_RNA) where: Base-Base interactions energy: -615.012 where: short stacking energy: -258.827 Base-Backbone interact. energy: -0.793 local terms energy: -240.947792 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -70.759 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: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -857.931485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.931485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.268701 (E_RNA) where: Base-Base interactions energy: -605.186 where: short stacking energy: -256.265 Base-Backbone interact. energy: -0.983 local terms energy: -252.100499 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -73.529 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: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -828.336469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.336469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.716734 (E_RNA) where: Base-Base interactions energy: -593.500 where: short stacking energy: -251.793 Base-Backbone interact. energy: -1.300 local terms energy: -233.916521 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -72.428 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: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -806.701050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.701050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.167599 (E_RNA) where: Base-Base interactions energy: -585.930 where: short stacking energy: -227.606 Base-Backbone interact. energy: -0.336 local terms energy: -220.901777 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -65.414 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: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -806.413361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.413361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.225457 (E_RNA) where: Base-Base interactions energy: -579.896 where: short stacking energy: -233.244 Base-Backbone interact. energy: -1.078 local terms energy: -226.251684 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -69.104 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -793.740757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.740757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.151645 (E_RNA) where: Base-Base interactions energy: -577.932 where: short stacking energy: -226.278 Base-Backbone interact. energy: -0.744 local terms energy: -215.475517 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -67.993 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -772.933449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.933449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.052410 (E_RNA) where: Base-Base interactions energy: -563.047 where: short stacking energy: -224.735 Base-Backbone interact. energy: -1.775 local terms energy: -208.230150 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -802.246378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.246378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.931512 (E_RNA) where: Base-Base interactions energy: -577.980 where: short stacking energy: -244.338 Base-Backbone interact. energy: -0.252 local terms energy: -224.699296 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -69.856 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: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -759.245185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.245185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.551030 (E_RNA) where: Base-Base interactions energy: -551.836 where: short stacking energy: -217.645 Base-Backbone interact. energy: -1.253 local terms energy: -206.462646 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -61.235 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -722.788308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.788308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.697695 (E_RNA) where: Base-Base interactions energy: -520.523 where: short stacking energy: -204.932 Base-Backbone interact. energy: -0.266 local terms energy: -202.908779 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -60.086 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -855.808118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.808118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.266723 (E_RNA) where: Base-Base interactions energy: -618.530 where: short stacking energy: -255.373 Base-Backbone interact. energy: -0.725 local terms energy: -237.011332 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -72.187 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -838.252702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.252702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.857474 (E_RNA) where: Base-Base interactions energy: -599.252 where: short stacking energy: -255.482 Base-Backbone interact. energy: 0.767 local terms energy: -240.372945 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -71.909 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -835.779969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.779969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.849455 (E_RNA) where: Base-Base interactions energy: -609.061 where: short stacking energy: -251.547 Base-Backbone interact. energy: -1.011 local terms energy: -225.777631 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -69.687 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -824.019746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.019746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.879831 (E_RNA) where: Base-Base interactions energy: -578.159 where: short stacking energy: -234.472 Base-Backbone interact. energy: -1.322 local terms energy: -245.398913 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -67.246 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: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -820.604786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.604786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.315710 (E_RNA) where: Base-Base interactions energy: -587.065 where: short stacking energy: -247.760 Base-Backbone interact. energy: -0.557 local terms energy: -233.693794 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -74.667 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: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -796.419433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.419433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.806372 (E_RNA) where: Base-Base interactions energy: -580.315 where: short stacking energy: -242.735 Base-Backbone interact. energy: -0.191 local terms energy: -216.301115 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -67.881 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -761.758518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.758518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.229296 (E_RNA) where: Base-Base interactions energy: -561.786 where: short stacking energy: -223.663 Base-Backbone interact. energy: -0.525 local terms energy: -199.917592 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -64.594 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: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -753.532191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.532191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.697892 (E_RNA) where: Base-Base interactions energy: -551.724 where: short stacking energy: -225.548 Base-Backbone interact. energy: 0.171 local terms energy: -203.145102 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -65.152 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -746.273887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.273887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.864997 (E_RNA) where: Base-Base interactions energy: -547.397 where: short stacking energy: -204.257 Base-Backbone interact. energy: -0.235 local terms energy: -199.232920 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -59.141 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -717.163906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.163906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.058197 (E_RNA) where: Base-Base interactions energy: -529.610 where: short stacking energy: -199.519 Base-Backbone interact. energy: -0.261 local terms energy: -188.187398 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -876.447621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.447621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.946408 (E_RNA) where: Base-Base interactions energy: -621.401 where: short stacking energy: -252.120 Base-Backbone interact. energy: -1.672 local terms energy: -253.873241 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -76.113 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -838.506304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.506304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.883910 (E_RNA) where: Base-Base interactions energy: -608.992 where: short stacking energy: -249.287 Base-Backbone interact. energy: 0.860 local terms energy: -230.751969 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -68.573 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -839.806263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.806263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.339975 (E_RNA) where: Base-Base interactions energy: -602.739 where: short stacking energy: -255.363 Base-Backbone interact. energy: -0.007 local terms energy: -237.594082 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -73.623 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -828.771573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.771573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.148843 (E_RNA) where: Base-Base interactions energy: -603.485 where: short stacking energy: -241.296 Base-Backbone interact. energy: -1.545 local terms energy: -224.118763 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -69.433 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: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -795.858284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.858284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.882891 (E_RNA) where: Base-Base interactions energy: -570.350 where: short stacking energy: -233.472 Base-Backbone interact. energy: -0.785 local terms energy: -225.747603 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -64.923 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -794.563799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.563799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.497152 (E_RNA) where: Base-Base interactions energy: -575.217 where: short stacking energy: -232.602 Base-Backbone interact. energy: -0.103 local terms energy: -220.176790 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -62.368 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: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -774.846925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.846925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.601546 (E_RNA) where: Base-Base interactions energy: -561.937 where: short stacking energy: -235.412 Base-Backbone interact. energy: -1.298 local terms energy: -212.366289 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -65.134 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: 201 Temperature: 1.250000 Total energy: -757.946672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.946672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.778480 (E_RNA) where: Base-Base interactions energy: -558.462 where: short stacking energy: -220.315 Base-Backbone interact. energy: -1.425 local terms energy: -198.892413 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -66.116 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -752.234919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.234919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.753715 (E_RNA) where: Base-Base interactions energy: -550.909 where: short stacking energy: -215.348 Base-Backbone interact. energy: -0.363 local terms energy: -201.481762 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -57.878 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -725.223694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.223694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.899161 (E_RNA) where: Base-Base interactions energy: -526.266 where: short stacking energy: -212.620 Base-Backbone interact. energy: 0.124 local terms energy: -199.757232 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -67.355 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: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -859.226517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.226517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.414180 (E_RNA) where: Base-Base interactions energy: -613.485 where: short stacking energy: -247.768 Base-Backbone interact. energy: -0.822 local terms energy: -245.108048 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -76.273 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -858.865027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.865027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.120863 (E_RNA) where: Base-Base interactions energy: -607.630 where: short stacking energy: -249.894 Base-Backbone interact. energy: -1.449 local terms energy: -250.042210 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -77.134 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -827.836119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.836119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.191793 (E_RNA) where: Base-Base interactions energy: -582.102 where: short stacking energy: -233.165 Base-Backbone interact. energy: -0.085 local terms energy: -246.005164 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -67.917 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -823.090959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.090959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.433579 (E_RNA) where: Base-Base interactions energy: -596.889 where: short stacking energy: -239.959 Base-Backbone interact. energy: -1.246 local terms energy: -225.298366 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -71.629 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -797.317410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.317410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.995854 (E_RNA) where: Base-Base interactions energy: -573.214 where: short stacking energy: -225.525 Base-Backbone interact. energy: -1.477 local terms energy: -223.305120 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -61.261 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: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -790.120646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.120646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.559680 (E_RNA) where: Base-Base interactions energy: -575.710 where: short stacking energy: -234.618 Base-Backbone interact. energy: -0.826 local terms energy: -214.023702 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -68.791 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: 202 Temperature: 1.200000 Total energy: -774.266600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.266600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.350827 (E_RNA) where: Base-Base interactions energy: -562.815 where: short stacking energy: -216.840 Base-Backbone interact. energy: -1.477 local terms energy: -210.058545 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -775.348660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.348660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.808822 (E_RNA) where: Base-Base interactions energy: -568.926 where: short stacking energy: -221.454 Base-Backbone interact. energy: -0.065 local terms energy: -206.817565 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -65.776 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -738.377007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.377007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.469352 (E_RNA) where: Base-Base interactions energy: -543.243 where: short stacking energy: -225.454 Base-Backbone interact. energy: -0.811 local terms energy: -195.415799 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -64.061 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: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -755.142098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.142098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.903626 (E_RNA) where: Base-Base interactions energy: -537.735 where: short stacking energy: -212.916 Base-Backbone interact. energy: 3.202 local terms energy: -221.370189 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -66.727 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -859.863849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.863849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.171731 (E_RNA) where: Base-Base interactions energy: -614.754 where: short stacking energy: -253.208 Base-Backbone interact. energy: -1.243 local terms energy: -244.174530 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -74.903 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -835.574272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.574272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.077451 (E_RNA) where: Base-Base interactions energy: -598.979 where: short stacking energy: -244.658 Base-Backbone interact. energy: -0.783 local terms energy: -236.315505 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -66.531 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: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -849.136564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.136564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.601696 (E_RNA) where: Base-Base interactions energy: -612.575 where: short stacking energy: -251.512 Base-Backbone interact. energy: -0.952 local terms energy: -236.074823 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -74.819 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -839.811418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.811418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.893988 (E_RNA) where: Base-Base interactions energy: -599.273 where: short stacking energy: -254.127 Base-Backbone interact. energy: -1.303 local terms energy: -239.317744 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -76.663 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -792.966795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.966795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.455617 (E_RNA) where: Base-Base interactions energy: -581.845 where: short stacking energy: -225.762 Base-Backbone interact. energy: -0.183 local terms energy: -211.427276 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -59.839 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: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -786.211113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.211113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.130070 (E_RNA) where: Base-Base interactions energy: -564.186 where: short stacking energy: -227.442 Base-Backbone interact. energy: -0.981 local terms energy: -221.963152 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -67.245 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: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -777.935720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.935720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.464915 (E_RNA) where: Base-Base interactions energy: -561.799 where: short stacking energy: -234.478 Base-Backbone interact. energy: -1.173 local terms energy: -215.492406 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -61.069 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: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -782.306926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.306926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.699755 (E_RNA) where: Base-Base interactions energy: -573.679 where: short stacking energy: -238.540 Base-Backbone interact. energy: -1.866 local terms energy: -207.154767 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -67.004 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -755.479836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.479836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.302749 (E_RNA) where: Base-Base interactions energy: -557.620 where: short stacking energy: -219.472 Base-Backbone interact. energy: -1.240 local terms energy: -197.441998 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -729.168568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.168568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.768787 (E_RNA) where: Base-Base interactions energy: -538.570 where: short stacking energy: -203.697 Base-Backbone interact. energy: -0.255 local terms energy: -190.943173 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -854.827180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.827180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.238263 (E_RNA) where: Base-Base interactions energy: -607.907 where: short stacking energy: -245.880 Base-Backbone interact. energy: -3.452 local terms energy: -243.878808 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -71.082 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -851.389137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.389137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.626776 (E_RNA) where: Base-Base interactions energy: -604.913 where: short stacking energy: -245.321 Base-Backbone interact. energy: -0.489 local terms energy: -246.224319 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -69.418 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: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -827.739509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.739509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.198292 (E_RNA) where: Base-Base interactions energy: -593.225 where: short stacking energy: -247.170 Base-Backbone interact. energy: -0.664 local terms energy: -234.308568 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -73.410 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -804.986182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.986182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.940879 (E_RNA) where: Base-Base interactions energy: -579.403 where: short stacking energy: -239.108 Base-Backbone interact. energy: -0.974 local terms energy: -225.564247 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -68.307 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: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -813.059187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.059187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.521795 (E_RNA) where: Base-Base interactions energy: -591.049 where: short stacking energy: -244.916 Base-Backbone interact. energy: 0.168 local terms energy: -222.641001 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -70.848 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -769.702407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.702407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.552184 (E_RNA) where: Base-Base interactions energy: -554.865 where: short stacking energy: -217.161 Base-Backbone interact. energy: -0.166 local terms energy: -215.521405 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -62.184 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: 204 Temperature: 1.200000 Total energy: -768.846023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.846023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.684677 (E_RNA) where: Base-Base interactions energy: -555.364 where: short stacking energy: -236.113 Base-Backbone interact. energy: 0.006 local terms energy: -215.327096 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -766.358741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.358741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.789844 (E_RNA) where: Base-Base interactions energy: -550.899 where: short stacking energy: -227.080 Base-Backbone interact. energy: -0.037 local terms energy: -215.853977 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -63.022 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: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -737.040090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.040090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.464117 (E_RNA) where: Base-Base interactions energy: -545.914 where: short stacking energy: -218.444 Base-Backbone interact. energy: -1.015 local terms energy: -190.534469 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -724.396476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.396476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.504046 (E_RNA) where: Base-Base interactions energy: -545.197 where: short stacking energy: -217.047 Base-Backbone interact. energy: 2.451 local terms energy: -182.758729 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -57.475 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: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -854.966103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.966103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.256364 (E_RNA) where: Base-Base interactions energy: -599.749 where: short stacking energy: -242.408 Base-Backbone interact. energy: -1.570 local terms energy: -253.938149 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -69.678 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: 205 Temperature: 0.950000 Total energy: -862.054828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.054828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.381074 (E_RNA) where: Base-Base interactions energy: -613.570 where: short stacking energy: -260.249 Base-Backbone interact. energy: -0.506 local terms energy: -248.305191 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -76.525 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: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -829.535962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.535962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.264945 (E_RNA) where: Base-Base interactions energy: -591.123 where: short stacking energy: -236.971 Base-Backbone interact. energy: -1.197 local terms energy: -237.944791 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -819.658192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.658192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.961404 (E_RNA) where: Base-Base interactions energy: -589.567 where: short stacking energy: -242.216 Base-Backbone interact. energy: -0.042 local terms energy: -230.352770 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -65.748 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -798.361150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.361150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.558642 (E_RNA) where: Base-Base interactions energy: -579.493 where: short stacking energy: -236.457 Base-Backbone interact. energy: -0.505 local terms energy: -219.560997 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -65.276 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: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -781.870709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.870709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.054743 (E_RNA) where: Base-Base interactions energy: -559.553 where: short stacking energy: -227.622 Base-Backbone interact. energy: -0.780 local terms energy: -222.721490 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -63.794 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: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -778.806374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.806374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.294947 (E_RNA) where: Base-Base interactions energy: -566.701 where: short stacking energy: -228.184 Base-Backbone interact. energy: 0.119 local terms energy: -212.712870 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -64.095 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: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -766.434442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.434442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.996804 (E_RNA) where: Base-Base interactions energy: -558.095 where: short stacking energy: -219.086 Base-Backbone interact. energy: 1.870 local terms energy: -210.771241 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -66.852 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: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -754.771074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.771074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.150695 (E_RNA) where: Base-Base interactions energy: -539.735 where: short stacking energy: -210.837 Base-Backbone interact. energy: 0.739 local terms energy: -216.154553 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -59.815 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: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -721.983154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.983154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.522030 (E_RNA) where: Base-Base interactions energy: -515.926 where: short stacking energy: -195.153 Base-Backbone interact. energy: -1.552 local terms energy: -206.044397 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -59.036 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: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -854.831054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.831054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.195557 (E_RNA) where: Base-Base interactions energy: -606.043 where: short stacking energy: -249.435 Base-Backbone interact. energy: -1.475 local terms energy: -247.677063 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -68.524 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -857.148781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.148781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.573280 (E_RNA) where: Base-Base interactions energy: -614.983 where: short stacking energy: -264.538 Base-Backbone interact. energy: -1.929 local terms energy: -240.660762 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -74.489 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: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -829.375764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.375764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.581104 (E_RNA) where: Base-Base interactions energy: -596.359 where: short stacking energy: -236.779 Base-Backbone interact. energy: -0.248 local terms energy: -232.973736 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -64.379 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: 206 Temperature: 1.050000 Total energy: -821.916495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.916495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.138007 (E_RNA) where: Base-Base interactions energy: -598.523 where: short stacking energy: -253.470 Base-Backbone interact. energy: -0.741 local terms energy: -222.874841 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -70.994 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -811.622241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.622241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.210223 (E_RNA) where: Base-Base interactions energy: -567.244 where: short stacking energy: -241.219 Base-Backbone interact. energy: -0.476 local terms energy: -244.489608 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -67.684 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -800.559260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.559260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.997160 (E_RNA) where: Base-Base interactions energy: -578.602 where: short stacking energy: -233.378 Base-Backbone interact. energy: -1.390 local terms energy: -221.005299 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -68.165 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -775.945845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.945845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.341169 (E_RNA) where: Base-Base interactions energy: -570.243 where: short stacking energy: -234.058 Base-Backbone interact. energy: -1.308 local terms energy: -204.789858 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -64.884 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -757.878247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.878247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.715171 (E_RNA) where: Base-Base interactions energy: -537.095 where: short stacking energy: -221.887 Base-Backbone interact. energy: -0.814 local terms energy: -220.805543 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -61.477 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: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -727.635068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.635068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.801802 (E_RNA) where: Base-Base interactions energy: -533.048 where: short stacking energy: -209.798 Base-Backbone interact. energy: 0.800 local terms energy: -196.553580 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -59.426 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: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -745.881648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.881648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.665439 (E_RNA) where: Base-Base interactions energy: -545.151 where: short stacking energy: -216.665 Base-Backbone interact. energy: -1.435 local terms energy: -200.079555 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -64.095 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -869.249939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.249939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.650759 (E_RNA) where: Base-Base interactions energy: -613.413 where: short stacking energy: -246.288 Base-Backbone interact. energy: -0.571 local terms energy: -255.667447 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -837.469377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.469377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.631668 (E_RNA) where: Base-Base interactions energy: -601.693 where: short stacking energy: -236.833 Base-Backbone interact. energy: -0.680 local terms energy: -235.258007 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -66.806 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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -842.065506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.065506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.416456 (E_RNA) where: Base-Base interactions energy: -606.171 where: short stacking energy: -253.997 Base-Backbone interact. energy: -0.955 local terms energy: -235.290431 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -76.104 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: 207 Temperature: 1.050000 Total energy: -818.035298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.035298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.333009 (E_RNA) where: Base-Base interactions energy: -607.694 where: short stacking energy: -253.445 Base-Backbone interact. energy: 0.895 local terms energy: -211.534045 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -73.991 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -797.758847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.758847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.303863 (E_RNA) where: Base-Base interactions energy: -574.030 where: short stacking energy: -237.821 Base-Backbone interact. energy: -1.048 local terms energy: -223.226152 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -68.782 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -799.610234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.610234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.063107 (E_RNA) where: Base-Base interactions energy: -581.288 where: short stacking energy: -242.677 Base-Backbone interact. energy: -1.247 local terms energy: -217.527778 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -72.093 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -772.405980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.405980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.303611 (E_RNA) where: Base-Base interactions energy: -558.125 where: short stacking energy: -231.848 Base-Backbone interact. energy: -0.411 local terms energy: -214.767442 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -66.736 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: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -728.417159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.417159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.928215 (E_RNA) where: Base-Base interactions energy: -545.840 where: short stacking energy: -217.083 Base-Backbone interact. energy: -0.487 local terms energy: -182.601588 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -55.334 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -749.630287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.630287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.239035 (E_RNA) where: Base-Base interactions energy: -540.547 where: short stacking energy: -216.615 Base-Backbone interact. energy: -0.974 local terms energy: -208.717735 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -734.652962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.652962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.193695 (E_RNA) where: Base-Base interactions energy: -544.999 where: short stacking energy: -210.139 Base-Backbone interact. energy: 0.373 local terms energy: -190.567975 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -860.111200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.111200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.969297 (E_RNA) where: Base-Base interactions energy: -596.693 where: short stacking energy: -251.003 Base-Backbone interact. energy: -1.638 local terms energy: -262.638718 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -74.826 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: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -834.476216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.476216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.168497 (E_RNA) where: Base-Base interactions energy: -587.782 where: short stacking energy: -246.362 Base-Backbone interact. energy: -0.359 local terms energy: -247.027175 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -72.564 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -843.462519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.462519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.049000 (E_RNA) where: Base-Base interactions energy: -604.520 where: short stacking energy: -255.735 Base-Backbone interact. energy: -1.039 local terms energy: -238.489561 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -73.604 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: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -829.484462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.484462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.307679 (E_RNA) where: Base-Base interactions energy: -601.422 where: short stacking energy: -247.532 Base-Backbone interact. energy: -0.008 local terms energy: -228.878264 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -71.584 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -811.676610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.676610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.027786 (E_RNA) where: Base-Base interactions energy: -585.144 where: short stacking energy: -241.021 Base-Backbone interact. energy: -0.999 local terms energy: -225.884288 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -65.897 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -782.479288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.479288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.881075 (E_RNA) where: Base-Base interactions energy: -565.396 where: short stacking energy: -222.610 Base-Backbone interact. energy: -0.614 local terms energy: -216.870329 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -66.322 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: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -776.875516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.875516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.425887 (E_RNA) where: Base-Base interactions energy: -561.175 where: short stacking energy: -229.443 Base-Backbone interact. energy: -0.307 local terms energy: -215.943877 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -755.015980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.015980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.469388 (E_RNA) where: Base-Base interactions energy: -553.383 where: short stacking energy: -222.265 Base-Backbone interact. energy: 2.553 local terms energy: -204.638428 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -61.344 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -755.642530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.642530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.497501 (E_RNA) where: Base-Base interactions energy: -556.490 where: short stacking energy: -231.646 Base-Backbone interact. energy: -0.382 local terms energy: -199.625762 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -752.040315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.040315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.396830 (E_RNA) where: Base-Base interactions energy: -561.141 where: short stacking energy: -219.707 Base-Backbone interact. energy: -0.792 local terms energy: -190.463841 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -63.064 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: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -862.796159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.796159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.495539 (E_RNA) where: Base-Base interactions energy: -615.190 where: short stacking energy: -252.899 Base-Backbone interact. energy: -2.728 local terms energy: -245.577706 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -72.349 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -839.609835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.609835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.354530 (E_RNA) where: Base-Base interactions energy: -597.894 where: short stacking energy: -254.249 Base-Backbone interact. energy: -2.013 local terms energy: -240.447749 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -75.750 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: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -834.257510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.257510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.428535 (E_RNA) where: Base-Base interactions energy: -605.808 where: short stacking energy: -256.431 Base-Backbone interact. energy: -0.180 local terms energy: -228.440356 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -69.199 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -815.457429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.457429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.878126 (E_RNA) where: Base-Base interactions energy: -584.465 where: short stacking energy: -229.354 Base-Backbone interact. energy: -0.471 local terms energy: -230.942638 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -69.121 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -807.479527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.479527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.990177 (E_RNA) where: Base-Base interactions energy: -586.840 where: short stacking energy: -233.838 Base-Backbone interact. energy: -0.704 local terms energy: -220.446470 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -68.026 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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -787.100848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.100848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.725144 (E_RNA) where: Base-Base interactions energy: -582.593 where: short stacking energy: -244.402 Base-Backbone interact. energy: -0.424 local terms energy: -204.708550 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -71.613 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -773.363125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.363125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.101186 (E_RNA) where: Base-Base interactions energy: -563.870 where: short stacking energy: -222.207 Base-Backbone interact. energy: -1.017 local terms energy: -209.214089 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -66.828 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -770.598909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.598909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.874597 (E_RNA) where: Base-Base interactions energy: -563.257 where: short stacking energy: -228.418 Base-Backbone interact. energy: -0.254 local terms energy: -207.363937 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -65.054 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -751.098790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.098790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.026578 (E_RNA) where: Base-Base interactions energy: -550.830 where: short stacking energy: -220.287 Base-Backbone interact. energy: 1.581 local terms energy: -202.777399 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -61.294 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -733.647154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.647154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.258562 (E_RNA) where: Base-Base interactions energy: -537.548 where: short stacking energy: -208.361 Base-Backbone interact. energy: -0.991 local terms energy: -195.720047 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -862.738899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.738899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.266644 (E_RNA) where: Base-Base interactions energy: -613.956 where: short stacking energy: -250.531 Base-Backbone interact. energy: 1.759 local terms energy: -251.069390 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -843.540188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.540188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.107314 (E_RNA) where: Base-Base interactions energy: -606.203 where: short stacking energy: -250.272 Base-Backbone interact. energy: -0.947 local terms energy: -236.957427 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -73.081 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -831.595663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.595663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.029542 (E_RNA) where: Base-Base interactions energy: -608.407 where: short stacking energy: -246.808 Base-Backbone interact. energy: -0.406 local terms energy: -223.217452 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -825.398813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.398813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.213437 (E_RNA) where: Base-Base interactions energy: -592.382 where: short stacking energy: -248.517 Base-Backbone interact. energy: -0.331 local terms energy: -233.500744 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -75.270 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -811.229711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.229711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.464445 (E_RNA) where: Base-Base interactions energy: -573.806 where: short stacking energy: -235.007 Base-Backbone interact. energy: -2.089 local terms energy: -235.569880 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -73.242 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -800.055177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.055177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.436532 (E_RNA) where: Base-Base interactions energy: -586.975 where: short stacking energy: -245.177 Base-Backbone interact. energy: 1.124 local terms energy: -214.585477 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -69.682 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -775.704310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.704310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.397149 (E_RNA) where: Base-Base interactions energy: -568.845 where: short stacking energy: -228.054 Base-Backbone interact. energy: 0.120 local terms energy: -207.672344 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -61.540 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -753.471392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.471392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.013653 (E_RNA) where: Base-Base interactions energy: -544.081 where: short stacking energy: -212.289 Base-Backbone interact. energy: -0.316 local terms energy: -209.616401 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -55.256 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -720.394387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.394387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.172409 (E_RNA) where: Base-Base interactions energy: -513.541 where: short stacking energy: -201.599 Base-Backbone interact. energy: -0.446 local terms energy: -207.184919 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -55.333 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: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -712.138482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.138482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.447884 (E_RNA) where: Base-Base interactions energy: -527.240 where: short stacking energy: -203.418 Base-Backbone interact. energy: -0.465 local terms energy: -185.742487 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -52.237 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: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -852.779814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.779814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.603107 (E_RNA) where: Base-Base interactions energy: -606.242 where: short stacking energy: -250.761 Base-Backbone interact. energy: -0.304 local terms energy: -247.057194 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -71.531 Dist. restrs. and SS energy: 0.823 (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: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -854.910696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.910696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.302104 (E_RNA) where: Base-Base interactions energy: -626.767 where: short stacking energy: -253.434 Base-Backbone interact. energy: -1.325 local terms energy: -227.209793 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -833.458415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.458415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.701585 (E_RNA) where: Base-Base interactions energy: -598.388 where: short stacking energy: -230.957 Base-Backbone interact. energy: -2.114 local terms energy: -233.198973 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -814.985916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.985916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.321881 (E_RNA) where: Base-Base interactions energy: -590.198 where: short stacking energy: -238.653 Base-Backbone interact. energy: -0.522 local terms energy: -224.602147 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -66.878 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: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -807.355710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.355710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.004891 (E_RNA) where: Base-Base interactions energy: -575.667 where: short stacking energy: -240.845 Base-Backbone interact. energy: -0.656 local terms energy: -231.681936 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -793.163722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.163722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.342777 (E_RNA) where: Base-Base interactions energy: -576.942 where: short stacking energy: -229.484 Base-Backbone interact. energy: -1.041 local terms energy: -215.360122 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -66.777 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -792.875235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.875235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.501692 (E_RNA) where: Base-Base interactions energy: -560.578 where: short stacking energy: -234.874 Base-Backbone interact. energy: -0.911 local terms energy: -232.011984 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -76.514 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: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -753.692789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.692789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.171445 (E_RNA) where: Base-Base interactions energy: -561.407 where: short stacking energy: -231.858 Base-Backbone interact. energy: -0.387 local terms energy: -192.377783 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -755.451113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.451113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.827537 (E_RNA) where: Base-Base interactions energy: -540.723 where: short stacking energy: -211.206 Base-Backbone interact. energy: -0.200 local terms energy: -214.904828 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -56.814 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: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -728.599019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.599019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.522193 (E_RNA) where: Base-Base interactions energy: -525.898 where: short stacking energy: -207.743 Base-Backbone interact. energy: -0.830 local terms energy: -202.793665 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -57.101 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: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -863.604279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.604279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.012234 (E_RNA) where: Base-Base interactions energy: -617.492 where: short stacking energy: -266.309 Base-Backbone interact. energy: -1.560 local terms energy: -244.960851 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -72.721 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -861.617842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.617842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.423291 (E_RNA) where: Base-Base interactions energy: -618.529 where: short stacking energy: -244.661 Base-Backbone interact. energy: -0.163 local terms energy: -243.731864 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -71.570 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -829.354329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.354329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.055116 (E_RNA) where: Base-Base interactions energy: -591.955 where: short stacking energy: -242.883 Base-Backbone interact. energy: -1.053 local terms energy: -237.047006 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -70.535 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -806.869707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.869707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.412728 (E_RNA) where: Base-Base interactions energy: -576.931 where: short stacking energy: -229.503 Base-Backbone interact. energy: -0.094 local terms energy: -230.387161 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -59.751 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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -820.188862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.188862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.444618 (E_RNA) where: Base-Base interactions energy: -594.261 where: short stacking energy: -231.814 Base-Backbone interact. energy: -0.330 local terms energy: -225.853313 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -64.517 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -804.602129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.602129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.490465 (E_RNA) where: Base-Base interactions energy: -579.043 where: short stacking energy: -230.680 Base-Backbone interact. energy: 0.630 local terms energy: -227.077669 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -71.312 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: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -778.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.605008 (E_RNA) where: Base-Base interactions energy: -567.682 where: short stacking energy: -227.848 Base-Backbone interact. energy: -1.886 local terms energy: -210.037170 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -65.027 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -774.350594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.350594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.075598 (E_RNA) where: Base-Base interactions energy: -566.364 where: short stacking energy: -232.292 Base-Backbone interact. energy: -0.712 local terms energy: -207.999552 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -69.928 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -760.699575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.699575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.010722 (E_RNA) where: Base-Base interactions energy: -554.125 where: short stacking energy: -222.647 Base-Backbone interact. energy: -0.716 local terms energy: -206.169687 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -62.523 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -707.617682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.617682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.894816 (E_RNA) where: Base-Base interactions energy: -526.746 where: short stacking energy: -208.489 Base-Backbone interact. energy: -0.635 local terms energy: -181.513355 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -55.797 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: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -854.754602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.754602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.262356 (E_RNA) where: Base-Base interactions energy: -617.883 where: short stacking energy: -261.336 Base-Backbone interact. energy: -0.771 local terms energy: -236.608624 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -72.762 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: 213 Temperature: 0.950000 Total energy: -853.137774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.137774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.428192 (E_RNA) where: Base-Base interactions energy: -601.016 where: short stacking energy: -254.503 Base-Backbone interact. energy: -0.553 local terms energy: -251.858501 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -75.749 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -836.684673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.684673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.970455 (E_RNA) where: Base-Base interactions energy: -593.754 where: short stacking energy: -247.651 Base-Backbone interact. energy: -1.578 local terms energy: -241.638547 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -69.884 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: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -812.105937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.105937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.841082 (E_RNA) where: Base-Base interactions energy: -587.131 where: short stacking energy: -238.152 Base-Backbone interact. energy: 2.145 local terms energy: -227.855108 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -65.287 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -801.016438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.016438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.263900 (E_RNA) where: Base-Base interactions energy: -569.022 where: short stacking energy: -230.491 Base-Backbone interact. energy: -2.158 local terms energy: -230.083487 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -805.052082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.052082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.816256 (E_RNA) where: Base-Base interactions energy: -578.731 where: short stacking energy: -242.591 Base-Backbone interact. energy: 1.039 local terms energy: -228.123412 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -71.760 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: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -773.064812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.064812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.259493 (E_RNA) where: Base-Base interactions energy: -555.736 where: short stacking energy: -233.678 Base-Backbone interact. energy: -0.300 local terms energy: -218.222564 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -62.378 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: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -765.560466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.560466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.215743 (E_RNA) where: Base-Base interactions energy: -562.776 where: short stacking energy: -219.360 Base-Backbone interact. energy: -0.248 local terms energy: -203.192204 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -65.947 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -733.387630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.387630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.435339 (E_RNA) where: Base-Base interactions energy: -529.373 where: short stacking energy: -210.664 Base-Backbone interact. energy: 1.515 local terms energy: -206.576796 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -53.931 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: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -735.566355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.566355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.141072 (E_RNA) where: Base-Base interactions energy: -533.724 where: short stacking energy: -208.680 Base-Backbone interact. energy: -1.743 local terms energy: -200.674471 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -65.132 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -881.722822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.722822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.012954 (E_RNA) where: Base-Base interactions energy: -627.363 where: short stacking energy: -267.335 Base-Backbone interact. energy: -1.202 local terms energy: -253.447386 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -77.672 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: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -845.492344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.492344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.080614 (E_RNA) where: Base-Base interactions energy: -601.343 where: short stacking energy: -248.627 Base-Backbone interact. energy: -1.062 local terms energy: -243.675756 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -75.124 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: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -842.336648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.336648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.603765 (E_RNA) where: Base-Base interactions energy: -601.609 where: short stacking energy: -259.721 Base-Backbone interact. energy: -1.947 local terms energy: -239.048063 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -72.847 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: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -825.080875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.080875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.357494 (E_RNA) where: Base-Base interactions energy: -592.516 where: short stacking energy: -245.016 Base-Backbone interact. energy: -1.251 local terms energy: -231.590474 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -67.565 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -802.505998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.505998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.472717 (E_RNA) where: Base-Base interactions energy: -585.385 where: short stacking energy: -236.452 Base-Backbone interact. energy: -1.025 local terms energy: -217.063596 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -67.606 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: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -802.641407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.641407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.374566 (E_RNA) where: Base-Base interactions energy: -587.249 where: short stacking energy: -240.345 Base-Backbone interact. energy: -0.538 local terms energy: -215.587669 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -762.519623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.519623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.216235 (E_RNA) where: Base-Base interactions energy: -553.009 where: short stacking energy: -222.674 Base-Backbone interact. energy: -0.551 local terms energy: -209.656420 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -68.369 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -766.461248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.461248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.569594 (E_RNA) where: Base-Base interactions energy: -550.187 where: short stacking energy: -225.718 Base-Backbone interact. energy: -1.193 local terms energy: -216.189140 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -59.100 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: 214 Temperature: 1.300000 Total energy: -733.437698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.437698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.827810 (E_RNA) where: Base-Base interactions energy: -525.064 where: short stacking energy: -201.876 Base-Backbone interact. energy: -0.260 local terms energy: -208.504501 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -718.466730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.466730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.204233 (E_RNA) where: Base-Base interactions energy: -520.107 where: short stacking energy: -209.478 Base-Backbone interact. energy: -1.190 local terms energy: -197.907361 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -868.883102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.883102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.236254 (E_RNA) where: Base-Base interactions energy: -619.498 where: short stacking energy: -260.272 Base-Backbone interact. energy: -0.378 local terms energy: -249.360375 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -75.657 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: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -857.353250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.353250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.448659 (E_RNA) where: Base-Base interactions energy: -619.139 where: short stacking energy: -239.644 Base-Backbone interact. energy: -0.730 local terms energy: -237.579086 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -71.781 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -857.432534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.432534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.005402 (E_RNA) where: Base-Base interactions energy: -601.148 where: short stacking energy: -246.999 Base-Backbone interact. energy: -1.724 local terms energy: -255.133747 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -72.629 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: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -814.974746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.974746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.495330 (E_RNA) where: Base-Base interactions energy: -576.517 where: short stacking energy: -240.093 Base-Backbone interact. energy: -0.405 local terms energy: -238.573087 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -69.843 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -797.788291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.788291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.043171 (E_RNA) where: Base-Base interactions energy: -571.968 where: short stacking energy: -238.058 Base-Backbone interact. energy: 0.754 local terms energy: -226.829785 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -69.704 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -791.263800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.263800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.752411 (E_RNA) where: Base-Base interactions energy: -573.490 where: short stacking energy: -230.051 Base-Backbone interact. energy: -0.203 local terms energy: -218.060039 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -65.993 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -761.489932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.489932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.071094 (E_RNA) where: Base-Base interactions energy: -550.740 where: short stacking energy: -233.223 Base-Backbone interact. energy: -0.949 local terms energy: -210.381852 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -68.625 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -766.451964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.451964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.093966 (E_RNA) where: Base-Base interactions energy: -545.793 where: short stacking energy: -213.490 Base-Backbone interact. energy: 2.623 local terms energy: -223.923957 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -66.376 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: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -752.511308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.511308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.240882 (E_RNA) where: Base-Base interactions energy: -558.404 where: short stacking energy: -226.727 Base-Backbone interact. energy: -1.986 local terms energy: -192.851401 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -62.311 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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -723.288846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.288846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.043013 (E_RNA) where: Base-Base interactions energy: -525.614 where: short stacking energy: -206.865 Base-Backbone interact. energy: -0.530 local terms energy: -197.899010 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -58.852 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: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -866.256194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.256194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.398222 (E_RNA) where: Base-Base interactions energy: -604.564 where: short stacking energy: -246.501 Base-Backbone interact. energy: -1.637 local terms energy: -260.197189 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -860.052798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.052798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.351957 (E_RNA) where: Base-Base interactions energy: -611.579 where: short stacking energy: -240.348 Base-Backbone interact. energy: -0.237 local terms energy: -248.535409 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -73.623 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -825.709315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.709315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.955380 (E_RNA) where: Base-Base interactions energy: -595.405 where: short stacking energy: -247.392 Base-Backbone interact. energy: 0.322 local terms energy: -230.872563 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -827.311836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.311836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.993152 (E_RNA) where: Base-Base interactions energy: -593.468 where: short stacking energy: -249.537 Base-Backbone interact. energy: -1.022 local terms energy: -233.503110 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -70.716 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -815.695618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.695618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.926290 (E_RNA) where: Base-Base interactions energy: -580.070 where: short stacking energy: -232.785 Base-Backbone interact. energy: 0.071 local terms energy: -235.927627 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -63.203 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -797.903081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.903081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.337238 (E_RNA) where: Base-Base interactions energy: -568.193 where: short stacking energy: -234.226 Base-Backbone interact. energy: -0.212 local terms energy: -229.931960 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -66.688 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: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -776.227031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.227031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.696838 (E_RNA) where: Base-Base interactions energy: -554.835 where: short stacking energy: -220.851 Base-Backbone interact. energy: -0.876 local terms energy: -220.985720 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -40.721 tors. eta vs tors. theta energy: -61.317 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: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -767.237423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.237423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.796118 (E_RNA) where: Base-Base interactions energy: -548.394 where: short stacking energy: -214.656 Base-Backbone interact. energy: -0.068 local terms energy: -219.334057 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -62.992 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: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -728.453796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.453796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.280373 (E_RNA) where: Base-Base interactions energy: -528.685 where: short stacking energy: -206.518 Base-Backbone interact. energy: -0.489 local terms energy: -200.106609 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -58.019 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: 216 Temperature: 1.350000 Total energy: -746.672988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.672988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.487019 (E_RNA) where: Base-Base interactions energy: -532.222 where: short stacking energy: -207.323 Base-Backbone interact. energy: 0.471 local terms energy: -215.736005 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -57.097 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -857.466924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.466924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.697362 (E_RNA) where: Base-Base interactions energy: -617.661 where: short stacking energy: -250.855 Base-Backbone interact. energy: -0.270 local terms energy: -239.766041 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -70.701 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: 217 Temperature: 0.950000 Total energy: -854.199639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.199639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.602251 (E_RNA) where: Base-Base interactions energy: -598.715 where: short stacking energy: -241.805 Base-Backbone interact. energy: -1.920 local terms energy: -253.967354 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -71.799 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -833.828108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.828108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.269286 (E_RNA) where: Base-Base interactions energy: -593.890 where: short stacking energy: -247.313 Base-Backbone interact. energy: -0.283 local terms energy: -240.096206 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -68.499 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: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -809.633075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.633075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.891410 (E_RNA) where: Base-Base interactions energy: -574.170 where: short stacking energy: -226.022 Base-Backbone interact. energy: -0.103 local terms energy: -235.618402 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -64.171 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -813.864886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.864886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.623010 (E_RNA) where: Base-Base interactions energy: -587.290 where: short stacking energy: -241.560 Base-Backbone interact. energy: -0.076 local terms energy: -227.257214 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -790.189501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.189501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.051487 (E_RNA) where: Base-Base interactions energy: -578.634 where: short stacking energy: -243.327 Base-Backbone interact. energy: -0.994 local terms energy: -211.423652 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -68.530 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -789.709364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.709364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.102070 (E_RNA) where: Base-Base interactions energy: -572.003 where: short stacking energy: -228.776 Base-Backbone interact. energy: -0.588 local terms energy: -217.510995 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -67.430 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -775.498061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.498061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.153200 (E_RNA) where: Base-Base interactions energy: -572.947 where: short stacking energy: -213.230 Base-Backbone interact. energy: -0.100 local terms energy: -203.106426 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -744.182719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.182719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.014053 (E_RNA) where: Base-Base interactions energy: -555.114 where: short stacking energy: -219.534 Base-Backbone interact. energy: -0.938 local terms energy: -188.961960 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -57.779 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -730.361758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.361758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.976779 (E_RNA) where: Base-Base interactions energy: -535.271 where: short stacking energy: -214.901 Base-Backbone interact. energy: 0.997 local terms energy: -196.702651 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -58.731 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -859.683032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.683032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.021919 (E_RNA) where: Base-Base interactions energy: -618.821 where: short stacking energy: -243.154 Base-Backbone interact. energy: -2.111 local terms energy: -239.089768 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -72.384 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -855.836286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.836286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.231881 (E_RNA) where: Base-Base interactions energy: -621.328 where: short stacking energy: -259.588 Base-Backbone interact. energy: -0.541 local terms energy: -234.362258 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -72.985 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -841.772097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.772097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.091837 (E_RNA) where: Base-Base interactions energy: -606.752 where: short stacking energy: -252.801 Base-Backbone interact. energy: -0.022 local terms energy: -235.317557 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -811.503890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.503890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.015389 (E_RNA) where: Base-Base interactions energy: -579.016 where: short stacking energy: -236.474 Base-Backbone interact. energy: -0.160 local terms energy: -232.839237 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -68.377 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: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -815.176685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.176685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.561711 (E_RNA) where: Base-Base interactions energy: -584.794 where: short stacking energy: -245.985 Base-Backbone interact. energy: -2.348 local terms energy: -228.419489 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -72.064 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -798.469438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.469438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.619325 (E_RNA) where: Base-Base interactions energy: -597.816 where: short stacking energy: -241.632 Base-Backbone interact. energy: -0.305 local terms energy: -200.498075 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -66.980 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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -781.665118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.665118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.135014 (E_RNA) where: Base-Base interactions energy: -552.874 where: short stacking energy: -228.180 Base-Backbone interact. energy: -0.060 local terms energy: -229.201561 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -66.698 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -771.688558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.688558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.140020 (E_RNA) where: Base-Base interactions energy: -563.310 where: short stacking energy: -212.003 Base-Backbone interact. energy: -2.529 local terms energy: -206.300513 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -62.411 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -730.570057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.570057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.478401 (E_RNA) where: Base-Base interactions energy: -530.613 where: short stacking energy: -210.633 Base-Backbone interact. energy: -1.035 local terms energy: -199.830374 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -61.690 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: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -737.636376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.636376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.069324 (E_RNA) where: Base-Base interactions energy: -538.767 where: short stacking energy: -221.419 Base-Backbone interact. energy: 0.192 local terms energy: -199.494770 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -862.029392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.029392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.134314 (E_RNA) where: Base-Base interactions energy: -613.976 where: short stacking energy: -250.862 Base-Backbone interact. energy: -1.450 local terms energy: -246.708954 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -72.004 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -855.228770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.228770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.731845 (E_RNA) where: Base-Base interactions energy: -604.685 where: short stacking energy: -241.935 Base-Backbone interact. energy: -0.218 local terms energy: -250.829385 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -72.328 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -845.585649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.585649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.974751 (E_RNA) where: Base-Base interactions energy: -604.579 where: short stacking energy: -254.618 Base-Backbone interact. energy: 0.393 local terms energy: -241.788266 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -73.978 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -844.088865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.088865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.303288 (E_RNA) where: Base-Base interactions energy: -603.667 where: short stacking energy: -251.054 Base-Backbone interact. energy: -0.423 local terms energy: -240.212779 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -74.986 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -806.630383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.630383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.240481 (E_RNA) where: Base-Base interactions energy: -575.157 where: short stacking energy: -238.428 Base-Backbone interact. energy: -1.302 local terms energy: -230.781525 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -69.008 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: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -809.091917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.091917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.009436 (E_RNA) where: Base-Base interactions energy: -579.692 where: short stacking energy: -241.421 Base-Backbone interact. energy: -0.652 local terms energy: -229.665220 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -66.239 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: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -784.408123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.408123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.491307 (E_RNA) where: Base-Base interactions energy: -553.300 where: short stacking energy: -222.112 Base-Backbone interact. energy: -0.311 local terms energy: -231.880444 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -757.060187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.060187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.785735 (E_RNA) where: Base-Base interactions energy: -566.683 where: short stacking energy: -222.475 Base-Backbone interact. energy: -0.248 local terms energy: -190.855674 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -58.724 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: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -741.101195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.101195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.790196 (E_RNA) where: Base-Base interactions energy: -539.693 where: short stacking energy: -218.298 Base-Backbone interact. energy: -0.404 local terms energy: -201.693497 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -58.511 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -724.117930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.117930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.974071 (E_RNA) where: Base-Base interactions energy: -527.659 where: short stacking energy: -211.550 Base-Backbone interact. energy: -1.371 local terms energy: -195.943538 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -67.269 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: 220 Temperature: 0.900000 Total energy: -882.358381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.358381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.763352 (E_RNA) where: Base-Base interactions energy: -626.259 where: short stacking energy: -245.856 Base-Backbone interact. energy: -1.562 local terms energy: -254.941996 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -71.064 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -852.686205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.686205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.199889 (E_RNA) where: Base-Base interactions energy: -604.486 where: short stacking energy: -258.774 Base-Backbone interact. energy: -1.654 local terms energy: -247.060063 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -75.118 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: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -852.702173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.702173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.118042 (E_RNA) where: Base-Base interactions energy: -614.427 where: short stacking energy: -258.280 Base-Backbone interact. energy: -0.827 local terms energy: -237.864497 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -75.844 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: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -823.661417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.661417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.246427 (E_RNA) where: Base-Base interactions energy: -585.015 where: short stacking energy: -237.207 Base-Backbone interact. energy: -1.838 local terms energy: -237.392910 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -816.011183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.011183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.235299 (E_RNA) where: Base-Base interactions energy: -603.325 where: short stacking energy: -237.380 Base-Backbone interact. energy: -0.069 local terms energy: -212.841443 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -68.636 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -794.621401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.621401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.877381 (E_RNA) where: Base-Base interactions energy: -572.567 where: short stacking energy: -247.145 Base-Backbone interact. energy: -0.192 local terms energy: -222.119137 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -65.751 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -779.774709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.774709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.995615 (E_RNA) where: Base-Base interactions energy: -578.195 where: short stacking energy: -238.255 Base-Backbone interact. energy: -0.289 local terms energy: -201.511845 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -68.918 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -758.013808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.013808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.470168 (E_RNA) where: Base-Base interactions energy: -564.434 where: short stacking energy: -223.144 Base-Backbone interact. energy: -1.130 local terms energy: -192.906923 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -62.883 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -749.593780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.593780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.768989 (E_RNA) where: Base-Base interactions energy: -536.346 where: short stacking energy: -212.521 Base-Backbone interact. energy: -1.330 local terms energy: -213.093120 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -63.392 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -719.832367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.832367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.731612 (E_RNA) where: Base-Base interactions energy: -531.633 where: short stacking energy: -206.576 Base-Backbone interact. energy: 1.556 local terms energy: -191.654490 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -64.169 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -872.618049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.618049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.906635 (E_RNA) where: Base-Base interactions energy: -628.612 where: short stacking energy: -247.870 Base-Backbone interact. energy: -1.233 local terms energy: -243.062276 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -67.216 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: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -857.638318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.638318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.915262 (E_RNA) where: Base-Base interactions energy: -601.754 where: short stacking energy: -254.671 Base-Backbone interact. energy: -0.718 local terms energy: -255.442612 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -77.046 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -831.350917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.350917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.550633 (E_RNA) where: Base-Base interactions energy: -595.347 where: short stacking energy: -242.338 Base-Backbone interact. energy: -0.349 local terms energy: -235.854594 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -72.601 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -837.950899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.950899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.089120 (E_RNA) where: Base-Base interactions energy: -597.385 where: short stacking energy: -243.945 Base-Backbone interact. energy: -0.244 local terms energy: -240.459372 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -74.155 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -832.899915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.899915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.473300 (E_RNA) where: Base-Base interactions energy: -606.095 where: short stacking energy: -246.409 Base-Backbone interact. energy: -0.803 local terms energy: -226.575617 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -67.195 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: 221 Temperature: 1.150000 Total energy: -793.374445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.374445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.765256 (E_RNA) where: Base-Base interactions energy: -574.167 where: short stacking energy: -224.737 Base-Backbone interact. energy: -0.295 local terms energy: -219.303421 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -62.385 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -770.641068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.641068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.158862 (E_RNA) where: Base-Base interactions energy: -552.515 where: short stacking energy: -222.341 Base-Backbone interact. energy: -0.098 local terms energy: -218.546161 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -71.108 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -767.229967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.229967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.684402 (E_RNA) where: Base-Base interactions energy: -548.742 where: short stacking energy: -215.249 Base-Backbone interact. energy: -1.122 local terms energy: -217.819919 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -743.131245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.131245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.681510 (E_RNA) where: Base-Base interactions energy: -537.688 where: short stacking energy: -212.916 Base-Backbone interact. energy: -0.491 local terms energy: -205.502730 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -674.706954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.706954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.548042 (E_RNA) where: Base-Base interactions energy: -503.436 where: short stacking energy: -193.795 Base-Backbone interact. energy: -0.828 local terms energy: -173.284677 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -870.051818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.051818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.151342 (E_RNA) where: Base-Base interactions energy: -625.127 where: short stacking energy: -240.321 Base-Backbone interact. energy: -1.565 local terms energy: -243.459840 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -857.513663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.513663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.787708 (E_RNA) where: Base-Base interactions energy: -618.992 where: short stacking energy: -261.560 Base-Backbone interact. energy: -0.620 local terms energy: -238.176276 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -77.954 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -836.119227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.119227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.494239 (E_RNA) where: Base-Base interactions energy: -589.059 where: short stacking energy: -243.445 Base-Backbone interact. energy: -2.676 local terms energy: -244.759303 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -74.231 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: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -834.392887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.392887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.690458 (E_RNA) where: Base-Base interactions energy: -600.847 where: short stacking energy: -250.382 Base-Backbone interact. energy: 0.285 local terms energy: -234.128371 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -806.644317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.644317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.958218 (E_RNA) where: Base-Base interactions energy: -593.574 where: short stacking energy: -247.287 Base-Backbone interact. energy: -0.077 local terms energy: -213.306870 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -797.631292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.631292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.270015 (E_RNA) where: Base-Base interactions energy: -568.382 where: short stacking energy: -232.747 Base-Backbone interact. energy: -0.917 local terms energy: -228.970434 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -63.073 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: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -775.791440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.791440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.277389 (E_RNA) where: Base-Base interactions energy: -552.788 where: short stacking energy: -222.300 Base-Backbone interact. energy: -0.131 local terms energy: -223.358415 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -62.292 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -745.244444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.244444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.762704 (E_RNA) where: Base-Base interactions energy: -554.583 where: short stacking energy: -217.015 Base-Backbone interact. energy: -0.477 local terms energy: -190.702535 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -55.084 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: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -759.337305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.337305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.448279 (E_RNA) where: Base-Base interactions energy: -538.112 where: short stacking energy: -214.937 Base-Backbone interact. energy: -1.270 local terms energy: -221.066364 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -62.129 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -684.815164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.815164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.839829 (E_RNA) where: Base-Base interactions energy: -510.242 where: short stacking energy: -205.172 Base-Backbone interact. energy: -1.703 local terms energy: -173.894867 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -54.262 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -886.581938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.581938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.813853 (E_RNA) where: Base-Base interactions energy: -630.185 where: short stacking energy: -243.308 Base-Backbone interact. energy: -2.079 local terms energy: -254.549241 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -68.517 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -850.115160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.115160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.238913 (E_RNA) where: Base-Base interactions energy: -614.256 where: short stacking energy: -252.725 Base-Backbone interact. energy: -2.672 local terms energy: -233.310412 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -72.368 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -824.111263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.111263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.626106 (E_RNA) where: Base-Base interactions energy: -605.277 where: short stacking energy: -239.766 Base-Backbone interact. energy: -1.023 local terms energy: -218.326513 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -64.838 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: 223 Temperature: 1.050000 Total energy: -827.241278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.241278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.833238 (E_RNA) where: Base-Base interactions energy: -592.167 where: short stacking energy: -240.819 Base-Backbone interact. energy: -0.638 local terms energy: -235.028873 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -71.945 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: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -813.328742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.328742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.620989 (E_RNA) where: Base-Base interactions energy: -573.458 where: short stacking energy: -231.395 Base-Backbone interact. energy: -1.158 local terms energy: -239.004217 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -74.528 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -791.569474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.569474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.415430 (E_RNA) where: Base-Base interactions energy: -579.501 where: short stacking energy: -237.730 Base-Backbone interact. energy: 0.434 local terms energy: -213.348217 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -66.533 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -786.090955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.090955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.164983 (E_RNA) where: Base-Base interactions energy: -572.699 where: short stacking energy: -228.251 Base-Backbone interact. energy: -0.396 local terms energy: -214.070586 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -66.941 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: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -758.844121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.844121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.501082 (E_RNA) where: Base-Base interactions energy: -552.538 where: short stacking energy: -221.446 Base-Backbone interact. energy: -0.941 local terms energy: -206.022583 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -751.334814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.334814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.661959 (E_RNA) where: Base-Base interactions energy: -546.222 where: short stacking energy: -231.269 Base-Backbone interact. energy: -0.736 local terms energy: -205.703939 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -62.313 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -718.248670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.248670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.791784 (E_RNA) where: Base-Base interactions energy: -515.698 where: short stacking energy: -207.066 Base-Backbone interact. energy: -0.034 local terms energy: -203.060477 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -52.247 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: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -860.548075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.548075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.236410 (E_RNA) where: Base-Base interactions energy: -619.642 where: short stacking energy: -255.957 Base-Backbone interact. energy: -0.198 local terms energy: -241.396683 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -71.116 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: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -872.169283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.169283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.701806 (E_RNA) where: Base-Base interactions energy: -626.342 where: short stacking energy: -263.887 Base-Backbone interact. energy: -0.273 local terms energy: -246.086716 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -71.331 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: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -828.239754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.239754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.397674 (E_RNA) where: Base-Base interactions energy: -600.609 where: short stacking energy: -239.967 Base-Backbone interact. energy: -0.439 local terms energy: -227.349777 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -68.709 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: 224 Temperature: 1.050000 Total energy: -820.163111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.163111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.636689 (E_RNA) where: Base-Base interactions energy: -586.124 where: short stacking energy: -242.094 Base-Backbone interact. energy: -0.286 local terms energy: -234.225982 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -74.179 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -799.808671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.808671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.463171 (E_RNA) where: Base-Base interactions energy: -580.121 where: short stacking energy: -230.663 Base-Backbone interact. energy: -0.628 local terms energy: -219.714199 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -66.872 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: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -792.026457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.026457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.236916 (E_RNA) where: Base-Base interactions energy: -583.672 where: short stacking energy: -239.759 Base-Backbone interact. energy: 0.573 local terms energy: -209.137919 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -69.236 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -773.274551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.274551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.272169 (E_RNA) where: Base-Base interactions energy: -552.896 where: short stacking energy: -218.624 Base-Backbone interact. energy: -0.392 local terms energy: -220.983573 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -63.093 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: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -780.950780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.950780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.324063 (E_RNA) where: Base-Base interactions energy: -563.134 where: short stacking energy: -224.623 Base-Backbone interact. energy: -0.633 local terms energy: -217.557178 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -67.734 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -739.824208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.824208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.275402 (E_RNA) where: Base-Base interactions energy: -540.429 where: short stacking energy: -214.018 Base-Backbone interact. energy: -0.562 local terms energy: -199.284098 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -59.335 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -683.814354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.814354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.707133 (E_RNA) where: Base-Base interactions energy: -510.417 where: short stacking energy: -198.166 Base-Backbone interact. energy: 0.144 local terms energy: -174.433512 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -51.458 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: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -870.156433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.156433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.408894 (E_RNA) where: Base-Base interactions energy: -623.445 where: short stacking energy: -263.229 Base-Backbone interact. energy: -0.871 local terms energy: -246.092897 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -77.974 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: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -867.622057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.622057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.930783 (E_RNA) where: Base-Base interactions energy: -616.691 where: short stacking energy: -266.126 Base-Backbone interact. energy: -0.539 local terms energy: -250.700807 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -73.516 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -841.287425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.287425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.617414 (E_RNA) where: Base-Base interactions energy: -596.193 where: short stacking energy: -241.441 Base-Backbone interact. energy: 0.881 local terms energy: -246.305123 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -70.701 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -814.122152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.122152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.452509 (E_RNA) where: Base-Base interactions energy: -584.314 where: short stacking energy: -243.587 Base-Backbone interact. energy: -0.603 local terms energy: -229.535182 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -65.768 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: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -807.772841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.772841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.103232 (E_RNA) where: Base-Base interactions energy: -577.969 where: short stacking energy: -230.015 Base-Backbone interact. energy: -0.693 local terms energy: -229.440562 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -68.978 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -781.899480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.899480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.553620 (E_RNA) where: Base-Base interactions energy: -571.812 where: short stacking energy: -230.383 Base-Backbone interact. energy: -0.737 local terms energy: -210.004267 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -62.857 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: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -779.152780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.152780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.644448 (E_RNA) where: Base-Base interactions energy: -554.762 where: short stacking energy: -219.279 Base-Backbone interact. energy: -0.566 local terms energy: -224.317048 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -757.499696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.499696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.313546 (E_RNA) where: Base-Base interactions energy: -539.929 where: short stacking energy: -211.906 Base-Backbone interact. energy: -0.600 local terms energy: -217.785284 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -65.709 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: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -751.965998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.965998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.235167 (E_RNA) where: Base-Base interactions energy: -554.538 where: short stacking energy: -219.040 Base-Backbone interact. energy: -0.723 local terms energy: -196.973828 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -707.473512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.473512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.089021 (E_RNA) where: Base-Base interactions energy: -519.400 where: short stacking energy: -194.042 Base-Backbone interact. energy: -1.386 local terms energy: -187.303171 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -50.464 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: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -874.932224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.932224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.354176 (E_RNA) where: Base-Base interactions energy: -627.192 where: short stacking energy: -263.249 Base-Backbone interact. energy: -1.353 local terms energy: -246.809684 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -73.852 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: 226 Temperature: 0.950000 Total energy: -859.050185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.050185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.668283 (E_RNA) where: Base-Base interactions energy: -604.198 where: short stacking energy: -250.699 Base-Backbone interact. energy: -0.657 local terms energy: -254.813256 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -75.758 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: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -835.247677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.247677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.849257 (E_RNA) where: Base-Base interactions energy: -598.584 where: short stacking energy: -240.669 Base-Backbone interact. energy: -2.462 local terms energy: -234.803325 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -70.421 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: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -816.095777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.095777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.933173 (E_RNA) where: Base-Base interactions energy: -585.757 where: short stacking energy: -238.530 Base-Backbone interact. energy: -0.218 local terms energy: -230.958121 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -67.198 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: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -801.862722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.862722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.582522 (E_RNA) where: Base-Base interactions energy: -580.427 where: short stacking energy: -232.947 Base-Backbone interact. energy: 0.383 local terms energy: -222.538534 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -62.860 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: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -795.029783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.029783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.574113 (E_RNA) where: Base-Base interactions energy: -580.476 where: short stacking energy: -233.279 Base-Backbone interact. energy: -0.938 local terms energy: -214.160587 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -64.636 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: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -784.895576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.895576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.102290 (E_RNA) where: Base-Base interactions energy: -559.956 where: short stacking energy: -225.112 Base-Backbone interact. energy: -0.994 local terms energy: -225.152602 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -781.108174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.108174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.648067 (E_RNA) where: Base-Base interactions energy: -553.213 where: short stacking energy: -221.138 Base-Backbone interact. energy: 0.103 local terms energy: -228.538210 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -68.294 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: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -731.401257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.401257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.513437 (E_RNA) where: Base-Base interactions energy: -538.677 where: short stacking energy: -204.531 Base-Backbone interact. energy: -0.540 local terms energy: -193.296670 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -58.028 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: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -729.127034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.127034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.011624 (E_RNA) where: Base-Base interactions energy: -535.685 where: short stacking energy: -217.293 Base-Backbone interact. energy: -1.023 local terms energy: -193.303830 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -59.578 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: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -871.443726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.443726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.658435 (E_RNA) where: Base-Base interactions energy: -624.534 where: short stacking energy: -259.857 Base-Backbone interact. energy: -2.841 local terms energy: -244.284144 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -853.499075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.499075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.990668 (E_RNA) where: Base-Base interactions energy: -617.628 where: short stacking energy: -251.726 Base-Backbone interact. energy: -0.646 local terms energy: -235.715956 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -74.014 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: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -831.467216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.467216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.862516 (E_RNA) where: Base-Base interactions energy: -589.533 where: short stacking energy: -242.459 Base-Backbone interact. energy: -0.875 local terms energy: -241.455138 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -69.112 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -825.565230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.565230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.961456 (E_RNA) where: Base-Base interactions energy: -584.316 where: short stacking energy: -244.286 Base-Backbone interact. energy: -1.238 local terms energy: -240.407340 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -72.005 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -806.120877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.120877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.950342 (E_RNA) where: Base-Base interactions energy: -575.852 where: short stacking energy: -226.715 Base-Backbone interact. energy: -1.301 local terms energy: -229.797871 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -65.747 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: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -794.245957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.245957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.765671 (E_RNA) where: Base-Base interactions energy: -566.713 where: short stacking energy: -225.498 Base-Backbone interact. energy: -1.620 local terms energy: -226.432767 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -65.439 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: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -759.243112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.243112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.934591 (E_RNA) where: Base-Base interactions energy: -553.134 where: short stacking energy: -220.546 Base-Backbone interact. energy: -0.814 local terms energy: -205.986229 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -55.229 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -759.189877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.189877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.489904 (E_RNA) where: Base-Base interactions energy: -551.137 where: short stacking energy: -217.185 Base-Backbone interact. energy: 0.361 local terms energy: -208.714348 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -61.622 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -698.588137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.588137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.262669 (E_RNA) where: Base-Base interactions energy: -501.902 where: short stacking energy: -192.957 Base-Backbone interact. energy: -0.347 local terms energy: -198.014251 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -49.322 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: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -721.329858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.329858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.953490 (E_RNA) where: Base-Base interactions energy: -527.047 where: short stacking energy: -203.076 Base-Backbone interact. energy: 1.520 local terms energy: -196.425540 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -871.470472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.470472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.575868 (E_RNA) where: Base-Base interactions energy: -614.435 where: short stacking energy: -268.771 Base-Backbone interact. energy: -1.933 local terms energy: -255.208107 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -73.169 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -865.023971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.023971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.121272 (E_RNA) where: Base-Base interactions energy: -613.612 where: short stacking energy: -262.019 Base-Backbone interact. energy: -0.020 local terms energy: -251.489906 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -75.373 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -830.342558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.342558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.708440 (E_RNA) where: Base-Base interactions energy: -596.081 where: short stacking energy: -243.647 Base-Backbone interact. energy: -1.467 local terms energy: -233.160309 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -65.683 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -824.343289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.343289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.828471 (E_RNA) where: Base-Base interactions energy: -587.082 where: short stacking energy: -242.699 Base-Backbone interact. energy: -0.116 local terms energy: -237.630381 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -69.721 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: 228 Temperature: 1.100000 Total energy: -831.586064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.586064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.825709 (E_RNA) where: Base-Base interactions energy: -599.819 where: short stacking energy: -248.099 Base-Backbone interact. energy: -2.046 local terms energy: -229.960033 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -72.803 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -802.360538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.360538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.964177 (E_RNA) where: Base-Base interactions energy: -571.890 where: short stacking energy: -234.845 Base-Backbone interact. energy: -0.912 local terms energy: -230.162367 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -71.188 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -763.783840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.783840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.793674 (E_RNA) where: Base-Base interactions energy: -551.498 where: short stacking energy: -223.852 Base-Backbone interact. energy: -1.214 local terms energy: -212.082517 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -61.584 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: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -747.647329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.647329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.255982 (E_RNA) where: Base-Base interactions energy: -553.033 where: short stacking energy: -221.484 Base-Backbone interact. energy: -1.513 local terms energy: -193.710047 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -56.970 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: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -740.416289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.416289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.163220 (E_RNA) where: Base-Base interactions energy: -549.326 where: short stacking energy: -215.197 Base-Backbone interact. energy: -1.086 local terms energy: -190.751479 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -60.903 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: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -671.176412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.176412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.828225 (E_RNA) where: Base-Base interactions energy: -495.980 where: short stacking energy: -188.117 Base-Backbone interact. energy: 0.091 local terms energy: -179.940133 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 4.652 (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: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -869.756393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.756393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.070593 (E_RNA) where: Base-Base interactions energy: -619.046 where: short stacking energy: -254.265 Base-Backbone interact. energy: -0.999 local terms energy: -250.025562 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -72.847 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -848.181577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.181577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.498148 (E_RNA) where: Base-Base interactions energy: -607.009 where: short stacking energy: -248.237 Base-Backbone interact. energy: -1.041 local terms energy: -240.448241 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -70.763 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: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -838.445678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.445678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.876527 (E_RNA) where: Base-Base interactions energy: -601.097 where: short stacking energy: -243.980 Base-Backbone interact. energy: -0.308 local terms energy: -237.472202 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -67.487 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -830.106013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.106013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.523649 (E_RNA) where: Base-Base interactions energy: -577.223 where: short stacking energy: -241.678 Base-Backbone interact. energy: -1.017 local terms energy: -252.284286 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -73.971 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -804.059056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.059056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.351448 (E_RNA) where: Base-Base interactions energy: -564.485 where: short stacking energy: -227.000 Base-Backbone interact. energy: -1.010 local terms energy: -238.855731 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -782.777184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.777184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.986138 (E_RNA) where: Base-Base interactions energy: -570.106 where: short stacking energy: -233.918 Base-Backbone interact. energy: -0.783 local terms energy: -212.096663 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -67.454 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -789.249170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.249170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.565385 (E_RNA) where: Base-Base interactions energy: -559.159 where: short stacking energy: -213.894 Base-Backbone interact. energy: -2.122 local terms energy: -228.284628 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -66.196 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -763.974964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.974964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.957162 (E_RNA) where: Base-Base interactions energy: -545.139 where: short stacking energy: -218.278 Base-Backbone interact. energy: 0.400 local terms energy: -220.218161 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -768.403322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.403322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.983924 (E_RNA) where: Base-Base interactions energy: -565.914 where: short stacking energy: -224.617 Base-Backbone interact. energy: -0.358 local terms energy: -202.712719 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -59.845 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -697.072880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.072880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.477810 (E_RNA) where: Base-Base interactions energy: -501.779 where: short stacking energy: -197.150 Base-Backbone interact. energy: 0.385 local terms energy: -200.083911 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -868.695945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.695945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.303844 (E_RNA) where: Base-Base interactions energy: -619.651 where: short stacking energy: -256.738 Base-Backbone interact. energy: -0.370 local terms energy: -249.283169 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -70.633 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: 230 Temperature: 0.950000 Total energy: -859.023812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.023812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.380524 (E_RNA) where: Base-Base interactions energy: -611.854 where: short stacking energy: -258.737 Base-Backbone interact. energy: -1.547 local terms energy: -245.980185 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -74.199 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -853.790431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.790431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.945567 (E_RNA) where: Base-Base interactions energy: -605.138 where: short stacking energy: -260.619 Base-Backbone interact. energy: -0.805 local terms energy: -248.002663 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -75.878 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -818.819095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.819095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.059436 (E_RNA) where: Base-Base interactions energy: -593.436 where: short stacking energy: -231.479 Base-Backbone interact. energy: 2.692 local terms energy: -228.315500 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -796.672055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.672055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.435150 (E_RNA) where: Base-Base interactions energy: -567.157 where: short stacking energy: -221.155 Base-Backbone interact. energy: -1.505 local terms energy: -228.772761 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -64.396 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: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -789.592000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.592000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.882138 (E_RNA) where: Base-Base interactions energy: -575.792 where: short stacking energy: -240.490 Base-Backbone interact. energy: -2.623 local terms energy: -211.466512 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -68.266 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -778.900811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.900811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.494497 (E_RNA) where: Base-Base interactions energy: -568.047 where: short stacking energy: -229.715 Base-Backbone interact. energy: -0.100 local terms energy: -211.347250 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -753.313219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.313219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.123948 (E_RNA) where: Base-Base interactions energy: -549.097 where: short stacking energy: -220.756 Base-Backbone interact. energy: -0.507 local terms energy: -204.520437 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -60.853 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: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -756.862011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.862011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.382620 (E_RNA) where: Base-Base interactions energy: -538.278 where: short stacking energy: -207.434 Base-Backbone interact. energy: -0.051 local terms energy: -219.053483 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -69.000 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -682.600236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.600236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.468085 (E_RNA) where: Base-Base interactions energy: -505.105 where: short stacking energy: -200.962 Base-Backbone interact. energy: 3.175 local terms energy: -186.537913 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 5.868 (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: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -875.875745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.875745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.141416 (E_RNA) where: Base-Base interactions energy: -624.710 where: short stacking energy: -262.363 Base-Backbone interact. energy: -1.638 local terms energy: -249.793542 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -75.279 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -852.283725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.283725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.894524 (E_RNA) where: Base-Base interactions energy: -604.785 where: short stacking energy: -238.074 Base-Backbone interact. energy: -0.833 local terms energy: -247.276036 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -69.658 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: 231 Temperature: 1.000000 Total energy: -828.980739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.980739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.359069 (E_RNA) where: Base-Base interactions energy: -595.901 where: short stacking energy: -252.242 Base-Backbone interact. energy: -0.007 local terms energy: -233.451299 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -73.277 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -816.228256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.228256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.639285 (E_RNA) where: Base-Base interactions energy: -584.951 where: short stacking energy: -236.925 Base-Backbone interact. energy: 0.654 local terms energy: -232.341616 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -71.428 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -810.480124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.480124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.926657 (E_RNA) where: Base-Base interactions energy: -581.335 where: short stacking energy: -247.922 Base-Backbone interact. energy: -0.982 local terms energy: -229.609677 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -73.611 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: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -789.255499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.255499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.533768 (E_RNA) where: Base-Base interactions energy: -560.986 where: short stacking energy: -225.076 Base-Backbone interact. energy: -1.994 local terms energy: -226.553631 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -65.887 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -776.472198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.472198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.011392 (E_RNA) where: Base-Base interactions energy: -552.629 where: short stacking energy: -219.385 Base-Backbone interact. energy: -0.126 local terms energy: -224.256245 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -63.715 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: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -759.454229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.454229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.893019 (E_RNA) where: Base-Base interactions energy: -537.897 where: short stacking energy: -222.085 Base-Backbone interact. energy: -0.738 local terms energy: -221.258062 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -67.305 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -759.224096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.224096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.988774 (E_RNA) where: Base-Base interactions energy: -540.083 where: short stacking energy: -228.971 Base-Backbone interact. energy: 0.591 local terms energy: -220.497108 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -65.560 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: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -676.162394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.162394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.253687 (E_RNA) where: Base-Base interactions energy: -506.598 where: short stacking energy: -200.747 Base-Backbone interact. energy: 1.268 local terms energy: -173.922850 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -54.505 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -866.030853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.030853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.435992 (E_RNA) where: Base-Base interactions energy: -618.383 where: short stacking energy: -257.354 Base-Backbone interact. energy: -0.074 local terms energy: -247.979153 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -77.625 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -851.140285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.140285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.618662 (E_RNA) where: Base-Base interactions energy: -611.251 where: short stacking energy: -239.712 Base-Backbone interact. energy: -1.022 local terms energy: -239.345200 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -65.642 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -837.007237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.007237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.308852 (E_RNA) where: Base-Base interactions energy: -590.983 where: short stacking energy: -242.385 Base-Backbone interact. energy: -1.040 local terms energy: -245.285604 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -69.098 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -817.058932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.058932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.815914 (E_RNA) where: Base-Base interactions energy: -597.529 where: short stacking energy: -240.745 Base-Backbone interact. energy: -0.732 local terms energy: -219.554990 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -72.010 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: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -806.908705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.908705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.525405 (E_RNA) where: Base-Base interactions energy: -589.631 where: short stacking energy: -229.503 Base-Backbone interact. energy: -1.240 local terms energy: -216.653520 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -62.082 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -787.377279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.377279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.844860 (E_RNA) where: Base-Base interactions energy: -567.496 where: short stacking energy: -233.738 Base-Backbone interact. energy: -0.469 local terms energy: -219.879653 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -66.049 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -776.329286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.329286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.671079 (E_RNA) where: Base-Base interactions energy: -557.735 where: short stacking energy: -223.797 Base-Backbone interact. energy: -0.238 local terms energy: -218.698074 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -62.134 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -753.860391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.860391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.526974 (E_RNA) where: Base-Base interactions energy: -547.906 where: short stacking energy: -215.280 Base-Backbone interact. energy: -0.452 local terms energy: -206.168301 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -56.695 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -757.035100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.035100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.977741 (E_RNA) where: Base-Base interactions energy: -535.147 where: short stacking energy: -218.034 Base-Backbone interact. energy: -0.241 local terms energy: -222.589481 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -65.898 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -670.145290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.145290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.070079 (E_RNA) where: Base-Base interactions energy: -486.628 where: short stacking energy: -194.618 Base-Backbone interact. energy: 0.987 local terms energy: -187.429510 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -45.172 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: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -870.141115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.141115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.664850 (E_RNA) where: Base-Base interactions energy: -619.679 where: short stacking energy: -256.361 Base-Backbone interact. energy: -0.532 local terms energy: -250.453890 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -73.608 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -851.841124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.841124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.316079 (E_RNA) where: Base-Base interactions energy: -608.076 where: short stacking energy: -249.295 Base-Backbone interact. energy: -0.543 local terms energy: -243.696315 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -71.833 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: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -820.751552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.751552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.978322 (E_RNA) where: Base-Base interactions energy: -576.986 where: short stacking energy: -235.543 Base-Backbone interact. energy: -2.307 local terms energy: -241.684877 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -69.216 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -821.928887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.928887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.394757 (E_RNA) where: Base-Base interactions energy: -593.153 where: short stacking energy: -248.179 Base-Backbone interact. energy: -1.149 local terms energy: -228.092139 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -75.199 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -794.856835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.856835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.414684 (E_RNA) where: Base-Base interactions energy: -567.107 where: short stacking energy: -250.084 Base-Backbone interact. energy: -0.102 local terms energy: -228.205647 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -65.303 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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -816.037747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.037747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.292861 (E_RNA) where: Base-Base interactions energy: -583.898 where: short stacking energy: -242.581 Base-Backbone interact. energy: -0.596 local terms energy: -231.799002 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -66.167 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -765.051813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.051813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.487308 (E_RNA) where: Base-Base interactions energy: -559.206 where: short stacking energy: -220.678 Base-Backbone interact. energy: -0.822 local terms energy: -205.459272 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -751.259266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.259266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.473446 (E_RNA) where: Base-Base interactions energy: -546.755 where: short stacking energy: -222.589 Base-Backbone interact. energy: 0.892 local terms energy: -206.610063 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -62.362 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: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -752.774004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.774004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.293430 (E_RNA) where: Base-Base interactions energy: -546.527 where: short stacking energy: -226.404 Base-Backbone interact. energy: -0.279 local terms energy: -206.487006 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -63.501 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: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -675.379175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.379175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.990488 (E_RNA) where: Base-Base interactions energy: -500.750 where: short stacking energy: -195.241 Base-Backbone interact. energy: 0.268 local terms energy: -177.508603 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -864.902757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.902757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.502291 (E_RNA) where: Base-Base interactions energy: -616.728 where: short stacking energy: -249.669 Base-Backbone interact. energy: -0.361 local terms energy: -248.412889 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -71.496 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -847.661657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.661657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.537818 (E_RNA) where: Base-Base interactions energy: -608.680 where: short stacking energy: -245.574 Base-Backbone interact. energy: -1.001 local terms energy: -238.857250 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -71.318 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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -840.289055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.289055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.561523 (E_RNA) where: Base-Base interactions energy: -601.726 where: short stacking energy: -252.461 Base-Backbone interact. energy: 0.328 local terms energy: -239.163398 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -77.156 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -815.013873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.013873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.418223 (E_RNA) where: Base-Base interactions energy: -583.062 where: short stacking energy: -238.054 Base-Backbone interact. energy: -0.879 local terms energy: -231.476504 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -67.841 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -805.774810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.774810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.170029 (E_RNA) where: Base-Base interactions energy: -581.582 where: short stacking energy: -239.432 Base-Backbone interact. energy: -1.310 local terms energy: -223.278623 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -72.325 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -784.101998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.101998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.380573 (E_RNA) where: Base-Base interactions energy: -568.485 where: short stacking energy: -231.528 Base-Backbone interact. energy: 1.566 local terms energy: -217.461919 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -58.573 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -773.967874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.967874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.381573 (E_RNA) where: Base-Base interactions energy: -555.894 where: short stacking energy: -223.620 Base-Backbone interact. energy: 0.687 local terms energy: -219.174414 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -60.304 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -757.239873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.239873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.181607 (E_RNA) where: Base-Base interactions energy: -541.396 where: short stacking energy: -228.171 Base-Backbone interact. energy: -0.280 local terms energy: -216.505885 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -63.937 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -742.410796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.410796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.783493 (E_RNA) where: Base-Base interactions energy: -534.434 where: short stacking energy: -214.192 Base-Backbone interact. energy: 0.250 local terms energy: -209.599418 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -64.327 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: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -668.672650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.672650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.156244 (E_RNA) where: Base-Base interactions energy: -488.938 where: short stacking energy: -184.416 Base-Backbone interact. energy: 3.473 local terms energy: -186.691271 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -870.228174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.228174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.382215 (E_RNA) where: Base-Base interactions energy: -621.812 where: short stacking energy: -250.000 Base-Backbone interact. energy: -2.083 local terms energy: -246.487475 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -76.529 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -858.789776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.789776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.056341 (E_RNA) where: Base-Base interactions energy: -608.831 where: short stacking energy: -259.968 Base-Backbone interact. energy: -1.036 local terms energy: -249.188948 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -79.340 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -838.379283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.379283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.700895 (E_RNA) where: Base-Base interactions energy: -591.343 where: short stacking energy: -246.336 Base-Backbone interact. energy: 0.370 local terms energy: -247.727827 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -70.104 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -831.700057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.700057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.462912 (E_RNA) where: Base-Base interactions energy: -596.890 where: short stacking energy: -253.930 Base-Backbone interact. energy: -1.038 local terms energy: -234.535016 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -73.628 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -796.195827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.195827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.716832 (E_RNA) where: Base-Base interactions energy: -565.224 where: short stacking energy: -228.120 Base-Backbone interact. energy: -0.331 local terms energy: -231.162300 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -69.018 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: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -779.948989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.948989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.594582 (E_RNA) where: Base-Base interactions energy: -562.341 where: short stacking energy: -223.501 Base-Backbone interact. energy: -0.288 local terms energy: -217.964929 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -60.118 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: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -769.273180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.273180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.652525 (E_RNA) where: Base-Base interactions energy: -550.858 where: short stacking energy: -221.904 Base-Backbone interact. energy: 0.361 local terms energy: -219.155703 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -53.103 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: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -755.070229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.070229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.640257 (E_RNA) where: Base-Base interactions energy: -562.322 where: short stacking energy: -239.047 Base-Backbone interact. energy: -1.300 local terms energy: -192.018496 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -66.072 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -744.078926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.078926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.693666 (E_RNA) where: Base-Base interactions energy: -538.452 where: short stacking energy: -214.551 Base-Backbone interact. energy: -0.809 local terms energy: -205.431986 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -665.248624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.248624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.991856 (E_RNA) where: Base-Base interactions energy: -485.895 where: short stacking energy: -183.584 Base-Backbone interact. energy: 0.636 local terms energy: -184.733249 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 4.743 (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: 236 Temperature: 0.900000 Total energy: -872.709286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.709286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.974287 (E_RNA) where: Base-Base interactions energy: -623.300 where: short stacking energy: -264.046 Base-Backbone interact. energy: -0.712 local terms energy: -248.962767 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -75.980 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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -845.960281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.960281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.522038 (E_RNA) where: Base-Base interactions energy: -606.658 where: short stacking energy: -249.778 Base-Backbone interact. energy: -1.237 local terms energy: -238.627817 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -74.103 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -829.520835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.520835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.356743 (E_RNA) where: Base-Base interactions energy: -595.010 where: short stacking energy: -246.410 Base-Backbone interact. energy: -0.699 local terms energy: -234.647956 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -70.457 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: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -820.119218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.119218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.717568 (E_RNA) where: Base-Base interactions energy: -579.294 where: short stacking energy: -233.079 Base-Backbone interact. energy: 0.155 local terms energy: -241.579125 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -69.154 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: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -814.278973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.278973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.192654 (E_RNA) where: Base-Base interactions energy: -591.305 where: short stacking energy: -246.946 Base-Backbone interact. energy: -0.267 local terms energy: -223.620376 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -69.357 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: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -793.953300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.953300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.536747 (E_RNA) where: Base-Base interactions energy: -578.556 where: short stacking energy: -246.477 Base-Backbone interact. energy: -0.881 local terms energy: -215.099680 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -72.707 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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -769.194846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.194846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.730281 (E_RNA) where: Base-Base interactions energy: -545.989 where: short stacking energy: -210.667 Base-Backbone interact. energy: -0.683 local terms energy: -223.058134 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -60.985 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -763.703588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.703588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.203970 (E_RNA) where: Base-Base interactions energy: -546.164 where: short stacking energy: -215.092 Base-Backbone interact. energy: -0.096 local terms energy: -217.944009 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -59.794 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: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -743.628358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.628358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.924157 (E_RNA) where: Base-Base interactions energy: -548.211 where: short stacking energy: -225.640 Base-Backbone interact. energy: -0.440 local terms energy: -195.272998 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -655.405481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.405481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.214941 (E_RNA) where: Base-Base interactions energy: -463.691 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.407 local terms energy: -199.116405 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 7.809 (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: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -864.456898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.456898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.648547 (E_RNA) where: Base-Base interactions energy: -607.846 where: short stacking energy: -250.855 Base-Backbone interact. energy: -0.455 local terms energy: -256.347491 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -76.004 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -858.676644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.676644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.147994 (E_RNA) where: Base-Base interactions energy: -624.486 where: short stacking energy: -244.192 Base-Backbone interact. energy: -0.031 local terms energy: -234.630194 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -65.831 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: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -826.254946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.254946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.148920 (E_RNA) where: Base-Base interactions energy: -599.624 where: short stacking energy: -241.790 Base-Backbone interact. energy: -2.067 local terms energy: -225.457817 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -70.740 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: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -808.075425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.075425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.219388 (E_RNA) where: Base-Base interactions energy: -588.456 where: short stacking energy: -235.478 Base-Backbone interact. energy: -1.995 local terms energy: -217.768543 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -63.846 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -798.925236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.925236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.532426 (E_RNA) where: Base-Base interactions energy: -578.583 where: short stacking energy: -248.121 Base-Backbone interact. energy: -0.682 local terms energy: -220.267392 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -72.993 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -783.786608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.786608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.828086 (E_RNA) where: Base-Base interactions energy: -553.133 where: short stacking energy: -227.071 Base-Backbone interact. energy: -0.425 local terms energy: -231.270186 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -65.575 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: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -761.500331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.500331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.544331 (E_RNA) where: Base-Base interactions energy: -549.124 where: short stacking energy: -219.567 Base-Backbone interact. energy: -0.379 local terms energy: -213.041450 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -65.179 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -773.281830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.281830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.654080 (E_RNA) where: Base-Base interactions energy: -543.797 where: short stacking energy: -223.903 Base-Backbone interact. energy: -0.977 local terms energy: -228.880617 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -64.119 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -736.553580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.553580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.025380 (E_RNA) where: Base-Base interactions energy: -552.455 where: short stacking energy: -220.784 Base-Backbone interact. energy: 4.365 local terms energy: -188.935253 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -62.087 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: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -646.886453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.886453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.450295 (E_RNA) where: Base-Base interactions energy: -466.348 where: short stacking energy: -185.133 Base-Backbone interact. energy: 0.963 local terms energy: -187.065043 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -53.689 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -892.945218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.945218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.291413 (E_RNA) where: Base-Base interactions energy: -640.168 where: short stacking energy: -258.872 Base-Backbone interact. energy: -0.137 local terms energy: -252.985649 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -69.499 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -848.566124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.566124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.248822 (E_RNA) where: Base-Base interactions energy: -613.331 where: short stacking energy: -249.737 Base-Backbone interact. energy: 0.516 local terms energy: -236.433877 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -69.712 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: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -830.217065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.217065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.577462 (E_RNA) where: Base-Base interactions energy: -600.337 where: short stacking energy: -243.702 Base-Backbone interact. energy: -0.088 local terms energy: -230.152118 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -67.699 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: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -829.017241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.017241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.573485 (E_RNA) where: Base-Base interactions energy: -589.588 where: short stacking energy: -243.802 Base-Backbone interact. energy: -0.847 local terms energy: -239.139173 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -804.989533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.989533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.295843 (E_RNA) where: Base-Base interactions energy: -578.533 where: short stacking energy: -231.318 Base-Backbone interact. energy: -0.601 local terms energy: -226.162213 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -796.472917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.472917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.396740 (E_RNA) where: Base-Base interactions energy: -565.997 where: short stacking energy: -222.911 Base-Backbone interact. energy: -2.074 local terms energy: -229.325734 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -71.857 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -774.639999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.639999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.525324 (E_RNA) where: Base-Base interactions energy: -557.477 where: short stacking energy: -220.037 Base-Backbone interact. energy: -0.535 local terms energy: -217.512517 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -63.967 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -756.995612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.995612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.040285 (E_RNA) where: Base-Base interactions energy: -553.964 where: short stacking energy: -226.572 Base-Backbone interact. energy: -0.721 local terms energy: -203.355385 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -55.071 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -749.096254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.096254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.483129 (E_RNA) where: Base-Base interactions energy: -532.483 where: short stacking energy: -210.340 Base-Backbone interact. energy: -0.414 local terms energy: -216.586568 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -642.414275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.414275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.230017 (E_RNA) where: Base-Base interactions energy: -463.455 where: short stacking energy: -175.439 Base-Backbone interact. energy: -0.763 local terms energy: -182.011572 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -864.351032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.351032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.704215 (E_RNA) where: Base-Base interactions energy: -628.628 where: short stacking energy: -241.676 Base-Backbone interact. energy: -0.370 local terms energy: -235.705815 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -68.926 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -852.345426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.345426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.783977 (E_RNA) where: Base-Base interactions energy: -611.470 where: short stacking energy: -262.013 Base-Backbone interact. energy: -1.649 local terms energy: -239.664629 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -71.670 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: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -842.365079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.365079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.995471 (E_RNA) where: Base-Base interactions energy: -612.918 where: short stacking energy: -247.678 Base-Backbone interact. energy: -0.596 local terms energy: -229.481261 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -72.636 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: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -817.185997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.185997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.887679 (E_RNA) where: Base-Base interactions energy: -591.742 where: short stacking energy: -238.877 Base-Backbone interact. energy: 0.869 local terms energy: -227.014126 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -68.288 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -818.807564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.807564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.331795 (E_RNA) where: Base-Base interactions energy: -580.925 where: short stacking energy: -238.877 Base-Backbone interact. energy: -0.713 local terms energy: -237.693958 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -68.005 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: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -797.381641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.381641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.701548 (E_RNA) where: Base-Base interactions energy: -594.005 where: short stacking energy: -226.612 Base-Backbone interact. energy: -0.246 local terms energy: -203.451067 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -64.816 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -782.456433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.456433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.782689 (E_RNA) where: Base-Base interactions energy: -567.416 where: short stacking energy: -231.507 Base-Backbone interact. energy: 0.152 local terms energy: -215.519112 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -749.275197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.275197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.267308 (E_RNA) where: Base-Base interactions energy: -543.112 where: short stacking energy: -213.096 Base-Backbone interact. energy: -0.651 local terms energy: -206.504576 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -58.670 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: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -738.213046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.213046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.223334 (E_RNA) where: Base-Base interactions energy: -535.032 where: short stacking energy: -221.029 Base-Backbone interact. energy: -0.639 local terms energy: -203.551574 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -639.025301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.025301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.496836 (E_RNA) where: Base-Base interactions energy: -446.642 where: short stacking energy: -187.383 Base-Backbone interact. energy: 0.339 local terms energy: -198.193917 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -55.691 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -878.934706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.934706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.013662 (E_RNA) where: Base-Base interactions energy: -623.947 where: short stacking energy: -251.353 Base-Backbone interact. energy: -2.077 local terms energy: -252.989091 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -74.959 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -861.194137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.194137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.603774 (E_RNA) where: Base-Base interactions energy: -614.832 where: short stacking energy: -256.276 Base-Backbone interact. energy: -1.662 local terms energy: -245.109474 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -72.709 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: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -827.700713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.700713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.510940 (E_RNA) where: Base-Base interactions energy: -585.377 where: short stacking energy: -246.591 Base-Backbone interact. energy: 0.122 local terms energy: -243.255907 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -70.604 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: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -812.761330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.761330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.115805 (E_RNA) where: Base-Base interactions energy: -589.209 where: short stacking energy: -236.381 Base-Backbone interact. energy: -1.014 local terms energy: -222.893059 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -62.705 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: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -782.128141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.128141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.489394 (E_RNA) where: Base-Base interactions energy: -571.644 where: short stacking energy: -235.192 Base-Backbone interact. energy: -0.134 local terms energy: -210.711947 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -792.378255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.378255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.235961 (E_RNA) where: Base-Base interactions energy: -573.527 where: short stacking energy: -235.972 Base-Backbone interact. energy: -2.625 local terms energy: -217.083456 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -67.554 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -770.695758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.695758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.195917 (E_RNA) where: Base-Base interactions energy: -559.414 where: short stacking energy: -224.240 Base-Backbone interact. energy: -1.322 local terms energy: -210.460091 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -771.895229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.895229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.562391 (E_RNA) where: Base-Base interactions energy: -553.947 where: short stacking energy: -224.767 Base-Backbone interact. energy: -0.687 local terms energy: -217.928233 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -67.777 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: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -763.280979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.280979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.624202 (E_RNA) where: Base-Base interactions energy: -568.778 where: short stacking energy: -226.485 Base-Backbone interact. energy: 0.644 local terms energy: -195.490353 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -678.985020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.985020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.570497 (E_RNA) where: Base-Base interactions energy: -490.436 where: short stacking energy: -173.845 Base-Backbone interact. energy: 0.316 local terms energy: -189.450713 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -54.518 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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -881.238192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.238192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.562078 (E_RNA) where: Base-Base interactions energy: -636.657 where: short stacking energy: -251.170 Base-Backbone interact. energy: -1.367 local terms energy: -243.538100 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -70.832 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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -857.446147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.446147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.120374 (E_RNA) where: Base-Base interactions energy: -607.167 where: short stacking energy: -250.260 Base-Backbone interact. energy: 0.653 local terms energy: -251.605598 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -824.504023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.504023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.029560 (E_RNA) where: Base-Base interactions energy: -589.772 where: short stacking energy: -231.361 Base-Backbone interact. energy: -0.404 local terms energy: -234.853363 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -67.815 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -804.253127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.253127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.980080 (E_RNA) where: Base-Base interactions energy: -579.458 where: short stacking energy: -240.207 Base-Backbone interact. energy: -0.952 local terms energy: -224.569863 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -65.740 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: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -791.834914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.834914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.803057 (E_RNA) where: Base-Base interactions energy: -573.423 where: short stacking energy: -231.116 Base-Backbone interact. energy: -1.499 local terms energy: -217.880797 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -66.397 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: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -783.283999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.283999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.133625 (E_RNA) where: Base-Base interactions energy: -560.798 where: short stacking energy: -236.302 Base-Backbone interact. energy: -0.290 local terms energy: -223.045303 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -67.183 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: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -776.920784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.920784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.570543 (E_RNA) where: Base-Base interactions energy: -556.683 where: short stacking energy: -225.478 Base-Backbone interact. energy: -1.658 local terms energy: -219.229736 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -775.267667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.267667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.497752 (E_RNA) where: Base-Base interactions energy: -564.533 where: short stacking energy: -224.812 Base-Backbone interact. energy: 0.074 local terms energy: -211.038730 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -61.403 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -742.241494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.241494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.884386 (E_RNA) where: Base-Base interactions energy: -551.574 where: short stacking energy: -223.350 Base-Backbone interact. energy: -0.258 local terms energy: -191.053012 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -59.399 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: 241 Temperature: 1.350000 Total energy: -691.198242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.198242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.717954 (E_RNA) where: Base-Base interactions energy: -490.051 where: short stacking energy: -186.877 Base-Backbone interact. energy: 1.760 local terms energy: -207.426905 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -877.710581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.710581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.401958 (E_RNA) where: Base-Base interactions energy: -628.192 where: short stacking energy: -266.457 Base-Backbone interact. energy: -0.067 local terms energy: -250.142499 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -73.501 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: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -860.626377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.626377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.108716 (E_RNA) where: Base-Base interactions energy: -618.095 where: short stacking energy: -251.030 Base-Backbone interact. energy: -0.825 local terms energy: -242.188605 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -72.713 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -836.090944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.090944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.617652 (E_RNA) where: Base-Base interactions energy: -589.929 where: short stacking energy: -252.926 Base-Backbone interact. energy: -0.756 local terms energy: -245.933047 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -75.591 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -811.918658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.918658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.585864 (E_RNA) where: Base-Base interactions energy: -585.250 where: short stacking energy: -239.016 Base-Backbone interact. energy: -0.499 local terms energy: -226.837045 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -63.492 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -793.016548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.016548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.235739 (E_RNA) where: Base-Base interactions energy: -568.240 where: short stacking energy: -231.098 Base-Backbone interact. energy: -0.923 local terms energy: -224.073266 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -65.093 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -795.059368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.059368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.852164 (E_RNA) where: Base-Base interactions energy: -581.546 where: short stacking energy: -237.747 Base-Backbone interact. energy: -0.333 local terms energy: -213.973959 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -68.726 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -762.648758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.648758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.114042 (E_RNA) where: Base-Base interactions energy: -543.085 where: short stacking energy: -214.843 Base-Backbone interact. energy: -1.632 local terms energy: -218.396575 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -768.108382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.108382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.358149 (E_RNA) where: Base-Base interactions energy: -556.617 where: short stacking energy: -219.322 Base-Backbone interact. energy: -0.548 local terms energy: -211.193267 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -62.687 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -740.984874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.984874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.609296 (E_RNA) where: Base-Base interactions energy: -543.825 where: short stacking energy: -227.734 Base-Backbone interact. energy: -0.199 local terms energy: -197.584510 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -59.490 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: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -695.588589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.588589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.360087 (E_RNA) where: Base-Base interactions energy: -500.165 where: short stacking energy: -192.964 Base-Backbone interact. energy: -1.293 local terms energy: -195.902295 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -860.565075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.565075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.079026 (E_RNA) where: Base-Base interactions energy: -617.845 where: short stacking energy: -262.965 Base-Backbone interact. energy: -0.021 local terms energy: -243.212612 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -72.313 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: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -855.590063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.590063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.857574 (E_RNA) where: Base-Base interactions energy: -611.483 where: short stacking energy: -253.614 Base-Backbone interact. energy: -0.299 local terms energy: -244.075790 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -70.370 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -849.853610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.853610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.301457 (E_RNA) where: Base-Base interactions energy: -599.344 where: short stacking energy: -252.236 Base-Backbone interact. energy: -0.777 local terms energy: -250.179941 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -72.709 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -811.502164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.502164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.798641 (E_RNA) where: Base-Base interactions energy: -585.817 where: short stacking energy: -234.931 Base-Backbone interact. energy: -2.226 local terms energy: -223.755641 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -64.980 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -812.183748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.183748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.754066 (E_RNA) where: Base-Base interactions energy: -587.434 where: short stacking energy: -237.200 Base-Backbone interact. energy: -0.309 local terms energy: -225.011210 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -65.499 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -802.242193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.242193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.846165 (E_RNA) where: Base-Base interactions energy: -589.271 where: short stacking energy: -230.456 Base-Backbone interact. energy: 1.843 local terms energy: -215.418474 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -65.333 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: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -762.127676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.127676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.033566 (E_RNA) where: Base-Base interactions energy: -554.982 where: short stacking energy: -213.936 Base-Backbone interact. energy: -0.244 local terms energy: -207.808058 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -54.592 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: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -762.068208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.068208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.124888 (E_RNA) where: Base-Base interactions energy: -552.977 where: short stacking energy: -218.952 Base-Backbone interact. energy: -0.560 local terms energy: -209.587879 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -60.445 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -758.170578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.170578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.946592 (E_RNA) where: Base-Base interactions energy: -531.068 where: short stacking energy: -207.751 Base-Backbone interact. energy: -1.231 local terms energy: -226.647460 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -60.682 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -681.785586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.785586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.183942 (E_RNA) where: Base-Base interactions energy: -504.667 where: short stacking energy: -200.089 Base-Backbone interact. energy: -1.214 local terms energy: -179.302039 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -867.119911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.119911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.204144 (E_RNA) where: Base-Base interactions energy: -620.060 where: short stacking energy: -267.046 Base-Backbone interact. energy: -1.526 local terms energy: -246.617394 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -74.395 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: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -841.150277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.150277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.930858 (E_RNA) where: Base-Base interactions energy: -605.672 where: short stacking energy: -247.372 Base-Backbone interact. energy: -0.086 local terms energy: -236.173032 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -64.066 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: 244 Temperature: 1.000000 Total energy: -837.256222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.256222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.772369 (E_RNA) where: Base-Base interactions energy: -594.594 where: short stacking energy: -242.369 Base-Backbone interact. energy: -0.322 local terms energy: -242.856609 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -72.258 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -827.149615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.149615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.830096 (E_RNA) where: Base-Base interactions energy: -575.155 where: short stacking energy: -236.292 Base-Backbone interact. energy: -1.293 local terms energy: -251.382006 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -71.857 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: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -827.321191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.321191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.541554 (E_RNA) where: Base-Base interactions energy: -601.930 where: short stacking energy: -238.952 Base-Backbone interact. energy: -0.012 local terms energy: -225.599926 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -70.905 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: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -808.911640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.911640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.513759 (E_RNA) where: Base-Base interactions energy: -573.894 where: short stacking energy: -231.853 Base-Backbone interact. energy: -0.603 local terms energy: -235.016479 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -68.872 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -759.311752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.311752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.716107 (E_RNA) where: Base-Base interactions energy: -565.245 where: short stacking energy: -214.693 Base-Backbone interact. energy: 0.832 local terms energy: -195.303907 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -61.140 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -760.671360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.671360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.275054 (E_RNA) where: Base-Base interactions energy: -548.772 where: short stacking energy: -217.615 Base-Backbone interact. energy: -0.704 local terms energy: -211.798965 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -67.260 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -745.210440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.210440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.810829 (E_RNA) where: Base-Base interactions energy: -545.627 where: short stacking energy: -219.677 Base-Backbone interact. energy: -0.602 local terms energy: -199.581377 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -62.295 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -703.313783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.313783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.979144 (E_RNA) where: Base-Base interactions energy: -518.487 where: short stacking energy: -204.924 Base-Backbone interact. energy: -0.958 local terms energy: -188.533842 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -52.112 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -861.686084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.686084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.074923 (E_RNA) where: Base-Base interactions energy: -610.515 where: short stacking energy: -251.081 Base-Backbone interact. energy: -0.716 local terms energy: -250.843796 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -71.960 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -857.542333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.542333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.914871 (E_RNA) where: Base-Base interactions energy: -616.460 where: short stacking energy: -249.101 Base-Backbone interact. energy: -1.211 local terms energy: -240.243617 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -69.493 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -840.901545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.901545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.233162 (E_RNA) where: Base-Base interactions energy: -607.274 where: short stacking energy: -249.672 Base-Backbone interact. energy: -0.012 local terms energy: -233.947012 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -68.702 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -821.274718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.274718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.552726 (E_RNA) where: Base-Base interactions energy: -599.689 where: short stacking energy: -249.847 Base-Backbone interact. energy: -1.884 local terms energy: -220.979333 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -75.326 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -812.901349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.901349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.493467 (E_RNA) where: Base-Base interactions energy: -582.994 where: short stacking energy: -229.650 Base-Backbone interact. energy: -0.376 local terms energy: -230.123166 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -65.523 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -786.068363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.068363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.675122 (E_RNA) where: Base-Base interactions energy: -569.629 where: short stacking energy: -231.894 Base-Backbone interact. energy: -0.450 local terms energy: -216.596177 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -778.707417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.707417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.032023 (E_RNA) where: Base-Base interactions energy: -573.739 where: short stacking energy: -228.188 Base-Backbone interact. energy: -0.277 local terms energy: -205.016870 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -765.176030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.176030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.383308 (E_RNA) where: Base-Base interactions energy: -570.332 where: short stacking energy: -230.098 Base-Backbone interact. energy: -0.203 local terms energy: -194.848061 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -62.307 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -742.952135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.952135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.889881 (E_RNA) where: Base-Base interactions energy: -541.759 where: short stacking energy: -212.642 Base-Backbone interact. energy: 1.529 local terms energy: -203.659647 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -56.014 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: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -672.332640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.332640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.869515 (E_RNA) where: Base-Base interactions energy: -491.021 where: short stacking energy: -184.639 Base-Backbone interact. energy: -0.369 local terms energy: -185.479159 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 4.537 (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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -866.584222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.584222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.798249 (E_RNA) where: Base-Base interactions energy: -622.229 where: short stacking energy: -261.414 Base-Backbone interact. energy: -0.903 local terms energy: -243.666371 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -73.515 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -859.710688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.710688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.962366 (E_RNA) where: Base-Base interactions energy: -618.386 where: short stacking energy: -248.295 Base-Backbone interact. energy: -1.911 local terms energy: -239.664539 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -74.292 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -860.916158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.916158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.809871 (E_RNA) where: Base-Base interactions energy: -615.595 where: short stacking energy: -250.532 Base-Backbone interact. energy: -1.906 local terms energy: -244.308877 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -71.497 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: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -827.894574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.894574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.489191 (E_RNA) where: Base-Base interactions energy: -593.388 where: short stacking energy: -244.873 Base-Backbone interact. energy: -0.550 local terms energy: -234.551732 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -75.379 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: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -799.957114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.957114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.235674 (E_RNA) where: Base-Base interactions energy: -579.501 where: short stacking energy: -232.710 Base-Backbone interact. energy: -0.206 local terms energy: -220.528705 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -790.202801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.202801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.527257 (E_RNA) where: Base-Base interactions energy: -562.938 where: short stacking energy: -227.912 Base-Backbone interact. energy: -0.934 local terms energy: -226.655442 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -755.814204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.814204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.790101 (E_RNA) where: Base-Base interactions energy: -548.061 where: short stacking energy: -221.640 Base-Backbone interact. energy: -0.369 local terms energy: -208.360428 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -57.055 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -753.669608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.669608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.435920 (E_RNA) where: Base-Base interactions energy: -534.237 where: short stacking energy: -214.554 Base-Backbone interact. energy: -0.437 local terms energy: -221.761953 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -69.292 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -737.921834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.921834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.911071 (E_RNA) where: Base-Base interactions energy: -540.290 where: short stacking energy: -212.779 Base-Backbone interact. energy: 0.577 local terms energy: -199.197943 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -58.698 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: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -660.163797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.163797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.876790 (E_RNA) where: Base-Base interactions energy: -484.795 where: short stacking energy: -187.269 Base-Backbone interact. energy: 0.937 local terms energy: -178.018360 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -865.854103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.854103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.272808 (E_RNA) where: Base-Base interactions energy: -615.835 where: short stacking energy: -247.935 Base-Backbone interact. energy: -0.244 local terms energy: -250.193568 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -72.386 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: 247 Temperature: 0.950000 Total energy: -858.582786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.582786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.907429 (E_RNA) where: Base-Base interactions energy: -607.947 where: short stacking energy: -250.959 Base-Backbone interact. energy: -0.521 local terms energy: -250.438563 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -74.411 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: 247 Temperature: 1.000000 Total energy: -839.880782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.880782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.486760 (E_RNA) where: Base-Base interactions energy: -604.175 where: short stacking energy: -257.091 Base-Backbone interact. energy: -0.731 local terms energy: -235.581165 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -70.747 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: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -814.668353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.668353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.797202 (E_RNA) where: Base-Base interactions energy: -588.874 where: short stacking energy: -230.553 Base-Backbone interact. energy: -1.556 local terms energy: -224.367437 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -67.973 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -793.386062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.386062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.714010 (E_RNA) where: Base-Base interactions energy: -564.129 where: short stacking energy: -231.172 Base-Backbone interact. energy: -1.249 local terms energy: -229.336792 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -68.409 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -781.034590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.034590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.678868 (E_RNA) where: Base-Base interactions energy: -573.986 where: short stacking energy: -228.330 Base-Backbone interact. energy: -0.192 local terms energy: -207.501126 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -63.365 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: 247 Temperature: 1.200000 Total energy: -777.271230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.271230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.682314 (E_RNA) where: Base-Base interactions energy: -560.531 where: short stacking energy: -225.233 Base-Backbone interact. energy: -0.124 local terms energy: -217.027817 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -63.403 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -760.399965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.399965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.475801 (E_RNA) where: Base-Base interactions energy: -564.105 where: short stacking energy: -235.320 Base-Backbone interact. energy: -0.458 local terms energy: -196.912148 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -66.028 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -752.577739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.577739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.167599 (E_RNA) where: Base-Base interactions energy: -549.574 where: short stacking energy: -222.074 Base-Backbone interact. energy: -1.654 local terms energy: -201.940201 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -68.279 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -677.792445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.792445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.001819 (E_RNA) where: Base-Base interactions energy: -508.509 where: short stacking energy: -192.455 Base-Backbone interact. energy: -1.104 local terms energy: -172.388562 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -892.845527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.845527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.336811 (E_RNA) where: Base-Base interactions energy: -642.092 where: short stacking energy: -250.459 Base-Backbone interact. energy: -1.637 local terms energy: -249.608231 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -69.054 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: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -857.138048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.138048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.320303 (E_RNA) where: Base-Base interactions energy: -616.845 where: short stacking energy: -252.304 Base-Backbone interact. energy: -1.384 local terms energy: -239.091859 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -68.084 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -832.547427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.547427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.032262 (E_RNA) where: Base-Base interactions energy: -597.115 where: short stacking energy: -243.820 Base-Backbone interact. energy: -0.057 local terms energy: -235.860161 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -69.047 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -831.800008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.800008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.951774 (E_RNA) where: Base-Base interactions energy: -602.340 where: short stacking energy: -241.831 Base-Backbone interact. energy: -0.688 local terms energy: -228.923577 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -66.876 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: 248 Temperature: 1.100000 Total energy: -787.428875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.428875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.072420 (E_RNA) where: Base-Base interactions energy: -566.865 where: short stacking energy: -224.463 Base-Backbone interact. energy: -2.011 local terms energy: -219.196720 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -67.016 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: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -790.719387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.719387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.172650 (E_RNA) where: Base-Base interactions energy: -566.647 where: short stacking energy: -227.097 Base-Backbone interact. energy: -0.533 local terms energy: -223.992881 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -65.391 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -786.268223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.268223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.903318 (E_RNA) where: Base-Base interactions energy: -559.435 where: short stacking energy: -222.582 Base-Backbone interact. energy: -1.122 local terms energy: -226.345852 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -66.334 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: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -761.519915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.519915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.089344 (E_RNA) where: Base-Base interactions energy: -546.984 where: short stacking energy: -212.750 Base-Backbone interact. energy: 1.086 local terms energy: -216.191672 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -61.130 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -771.939534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.939534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.182323 (E_RNA) where: Base-Base interactions energy: -548.701 where: short stacking energy: -220.785 Base-Backbone interact. energy: -2.872 local terms energy: -221.608630 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -63.893 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: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -652.980142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.980142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.710626 (E_RNA) where: Base-Base interactions energy: -469.113 where: short stacking energy: -185.587 Base-Backbone interact. energy: -0.875 local terms energy: -184.722749 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -51.940 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: 249 Temperature: 0.900000 Total energy: -870.310585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.310585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.597637 (E_RNA) where: Base-Base interactions energy: -628.217 where: short stacking energy: -244.783 Base-Backbone interact. energy: -1.044 local terms energy: -241.337289 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -70.460 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -862.213295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.213295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.760637 (E_RNA) where: Base-Base interactions energy: -612.884 where: short stacking energy: -248.924 Base-Backbone interact. energy: -1.538 local terms energy: -248.338748 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -67.945 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: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -829.487085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.487085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.938041 (E_RNA) where: Base-Base interactions energy: -591.078 where: short stacking energy: -246.314 Base-Backbone interact. energy: -0.043 local terms energy: -238.817126 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -71.509 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -832.399916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.399916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.515189 (E_RNA) where: Base-Base interactions energy: -610.463 where: short stacking energy: -245.910 Base-Backbone interact. energy: -0.132 local terms energy: -221.920696 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -71.725 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -823.713906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.713906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.981769 (E_RNA) where: Base-Base interactions energy: -582.054 where: short stacking energy: -235.597 Base-Backbone interact. energy: -0.235 local terms energy: -241.692551 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -65.943 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -777.686721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.686721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.174081 (E_RNA) where: Base-Base interactions energy: -558.761 where: short stacking energy: -221.317 Base-Backbone interact. energy: -0.129 local terms energy: -219.284432 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -779.448228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.448228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.352541 (E_RNA) where: Base-Base interactions energy: -558.910 where: short stacking energy: -224.632 Base-Backbone interact. energy: -0.228 local terms energy: -221.214975 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -774.471662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.471662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.985900 (E_RNA) where: Base-Base interactions energy: -554.815 where: short stacking energy: -227.705 Base-Backbone interact. energy: 0.288 local terms energy: -220.458910 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -69.042 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -742.845965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.845965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.072160 (E_RNA) where: Base-Base interactions energy: -547.417 where: short stacking energy: -224.146 Base-Backbone interact. energy: 0.378 local terms energy: -197.033164 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -62.501 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: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -652.290245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.290245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.118084 (E_RNA) where: Base-Base interactions energy: -462.075 where: short stacking energy: -177.853 Base-Backbone interact. energy: -0.870 local terms energy: -195.173031 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -48.591 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: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -870.696263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.696263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.069793 (E_RNA) where: Base-Base interactions energy: -617.723 where: short stacking energy: -255.200 Base-Backbone interact. energy: -1.428 local terms energy: -251.918858 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -70.187 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: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -852.706575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.706575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.050512 (E_RNA) where: Base-Base interactions energy: -613.978 where: short stacking energy: -245.916 Base-Backbone interact. energy: -0.251 local terms energy: -238.822231 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -69.765 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: 250 Temperature: 1.000000 Total energy: -831.939379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.939379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.488446 (E_RNA) where: Base-Base interactions energy: -592.324 where: short stacking energy: -241.266 Base-Backbone interact. energy: -1.560 local terms energy: -238.605050 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -68.757 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: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -809.299645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.299645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.931718 (E_RNA) where: Base-Base interactions energy: -574.636 where: short stacking energy: -240.087 Base-Backbone interact. energy: -0.311 local terms energy: -234.984382 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -68.995 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -815.012262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.012262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.722436 (E_RNA) where: Base-Base interactions energy: -576.096 where: short stacking energy: -229.742 Base-Backbone interact. energy: -0.600 local terms energy: -239.026999 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -67.217 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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -804.630221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.630221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.668936 (E_RNA) where: Base-Base interactions energy: -571.864 where: short stacking energy: -241.167 Base-Backbone interact. energy: -0.569 local terms energy: -233.235329 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -72.596 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -793.706825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.706825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.447173 (E_RNA) where: Base-Base interactions energy: -570.508 where: short stacking energy: -236.774 Base-Backbone interact. energy: -0.261 local terms energy: -223.677717 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -776.493338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.493338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.437409 (E_RNA) where: Base-Base interactions energy: -562.402 where: short stacking energy: -218.748 Base-Backbone interact. energy: -1.466 local terms energy: -213.569781 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -65.804 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -733.468341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.468341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.155950 (E_RNA) where: Base-Base interactions energy: -529.335 where: short stacking energy: -205.838 Base-Backbone interact. energy: 2.250 local terms energy: -207.070540 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -65.741 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -720.652150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.652150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.703762 (E_RNA) where: Base-Base interactions energy: -532.839 where: short stacking energy: -215.720 Base-Backbone interact. energy: 1.228 local terms energy: -190.092586 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -61.213 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -853.678032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.678032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.131568 (E_RNA) where: Base-Base interactions energy: -604.679 where: short stacking energy: -247.686 Base-Backbone interact. energy: -0.528 local terms energy: -248.924347 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -67.482 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -865.100155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.100155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.774548 (E_RNA) where: Base-Base interactions energy: -615.866 where: short stacking energy: -248.863 Base-Backbone interact. energy: -1.910 local terms energy: -247.998478 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -74.034 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -826.629864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.629864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.882953 (E_RNA) where: Base-Base interactions energy: -593.859 where: short stacking energy: -238.851 Base-Backbone interact. energy: -0.267 local terms energy: -232.757614 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -68.421 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: 251 Temperature: 1.050000 Total energy: -816.911847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.911847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.211188 (E_RNA) where: Base-Base interactions energy: -580.699 where: short stacking energy: -234.763 Base-Backbone interact. energy: -0.944 local terms energy: -235.567373 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -823.270820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.270820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.568376 (E_RNA) where: Base-Base interactions energy: -593.584 where: short stacking energy: -247.352 Base-Backbone interact. energy: -0.710 local terms energy: -229.274988 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -69.974 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -800.434195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.434195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.790429 (E_RNA) where: Base-Base interactions energy: -573.199 where: short stacking energy: -240.884 Base-Backbone interact. energy: -0.565 local terms energy: -227.026520 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -67.218 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: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -786.183901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.183901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.735144 (E_RNA) where: Base-Base interactions energy: -566.548 where: short stacking energy: -225.926 Base-Backbone interact. energy: -0.290 local terms energy: -219.896889 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -67.981 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -745.360362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.360362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.083150 (E_RNA) where: Base-Base interactions energy: -535.781 where: short stacking energy: -207.614 Base-Backbone interact. energy: -0.514 local terms energy: -210.788085 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -54.556 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -755.338307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.338307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.906339 (E_RNA) where: Base-Base interactions energy: -547.134 where: short stacking energy: -216.124 Base-Backbone interact. energy: -1.619 local terms energy: -207.153441 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -65.987 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -756.427500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.427500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.862059 (E_RNA) where: Base-Base interactions energy: -554.618 where: short stacking energy: -224.628 Base-Backbone interact. energy: -1.217 local terms energy: -201.026542 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -68.013 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -864.891520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.891520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.980550 (E_RNA) where: Base-Base interactions energy: -625.452 where: short stacking energy: -247.785 Base-Backbone interact. energy: -0.523 local terms energy: -239.005382 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -78.057 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -862.161661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.161661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.618938 (E_RNA) where: Base-Base interactions energy: -619.633 where: short stacking energy: -258.971 Base-Backbone interact. energy: -1.915 local terms energy: -241.070402 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -74.995 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -836.932793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.932793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.210465 (E_RNA) where: Base-Base interactions energy: -600.598 where: short stacking energy: -251.520 Base-Backbone interact. energy: -0.699 local terms energy: -235.913510 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -68.727 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -818.000112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.000112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.442799 (E_RNA) where: Base-Base interactions energy: -590.566 where: short stacking energy: -235.287 Base-Backbone interact. energy: -0.675 local terms energy: -227.202241 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -69.008 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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -810.404683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.404683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.909754 (E_RNA) where: Base-Base interactions energy: -583.779 where: short stacking energy: -236.050 Base-Backbone interact. energy: 1.007 local terms energy: -228.137822 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -67.264 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -798.293480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.293480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.751985 (E_RNA) where: Base-Base interactions energy: -582.210 where: short stacking energy: -235.458 Base-Backbone interact. energy: -2.268 local terms energy: -214.273601 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -67.138 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -774.384306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.384306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.009654 (E_RNA) where: Base-Base interactions energy: -558.349 where: short stacking energy: -223.633 Base-Backbone interact. energy: -0.194 local terms energy: -216.466287 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -65.052 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -698.315984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.315984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.688740 (E_RNA) where: Base-Base interactions energy: -520.586 where: short stacking energy: -203.226 Base-Backbone interact. energy: -0.159 local terms energy: -178.943294 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -52.513 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -753.152725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.152725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.928829 (E_RNA) where: Base-Base interactions energy: -562.740 where: short stacking energy: -215.842 Base-Backbone interact. energy: -0.195 local terms energy: -192.994330 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -65.498 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -757.416535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.416535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.250763 (E_RNA) where: Base-Base interactions energy: -547.997 where: short stacking energy: -222.425 Base-Backbone interact. energy: -0.174 local terms energy: -210.079130 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -60.444 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -873.709564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.709564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.863513 (E_RNA) where: Base-Base interactions energy: -618.191 where: short stacking energy: -258.077 Base-Backbone interact. energy: -0.011 local terms energy: -256.661420 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -77.859 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: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -851.973148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.973148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.331594 (E_RNA) where: Base-Base interactions energy: -611.482 where: short stacking energy: -252.161 Base-Backbone interact. energy: -1.237 local terms energy: -239.612426 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -830.163591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.163591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.526825 (E_RNA) where: Base-Base interactions energy: -585.377 where: short stacking energy: -236.732 Base-Backbone interact. energy: -0.386 local terms energy: -244.762896 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -72.152 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: 253 Temperature: 1.050000 Total energy: -804.741586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.741586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.382311 (E_RNA) where: Base-Base interactions energy: -573.016 where: short stacking energy: -230.202 Base-Backbone interact. energy: 2.060 local terms energy: -234.426305 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -61.097 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: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -810.532362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.532362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.095338 (E_RNA) where: Base-Base interactions energy: -582.168 where: short stacking energy: -250.557 Base-Backbone interact. energy: -0.918 local terms energy: -228.009889 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -70.966 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -806.866091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.866091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.256050 (E_RNA) where: Base-Base interactions energy: -563.053 where: short stacking energy: -218.397 Base-Backbone interact. energy: -0.823 local terms energy: -243.379828 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -788.653591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.653591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.918202 (E_RNA) where: Base-Base interactions energy: -553.622 where: short stacking energy: -227.871 Base-Backbone interact. energy: 2.411 local terms energy: -238.707237 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -72.261 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: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -752.513050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.513050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.936600 (E_RNA) where: Base-Base interactions energy: -539.270 where: short stacking energy: -215.518 Base-Backbone interact. energy: 1.963 local terms energy: -215.630089 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -700.606717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.606717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.224878 (E_RNA) where: Base-Base interactions energy: -510.921 where: short stacking energy: -201.737 Base-Backbone interact. energy: -0.814 local terms energy: -189.490155 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -47.909 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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -742.073676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.073676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.276460 (E_RNA) where: Base-Base interactions energy: -546.375 where: short stacking energy: -211.197 Base-Backbone interact. energy: -0.331 local terms energy: -196.570020 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -56.850 Dist. restrs. and SS energy: 1.203 (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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -869.001146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.001146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.332309 (E_RNA) where: Base-Base interactions energy: -617.501 where: short stacking energy: -258.848 Base-Backbone interact. energy: -0.408 local terms energy: -251.423022 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -74.668 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -860.861978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.861978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.271070 (E_RNA) where: Base-Base interactions energy: -616.884 where: short stacking energy: -253.724 Base-Backbone interact. energy: -0.078 local terms energy: -244.309166 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -72.261 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -823.767665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.767665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.063906 (E_RNA) where: Base-Base interactions energy: -575.725 where: short stacking energy: -237.639 Base-Backbone interact. energy: -0.150 local terms energy: -248.189572 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -68.396 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -836.663966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.663966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.875208 (E_RNA) where: Base-Base interactions energy: -602.052 where: short stacking energy: -241.588 Base-Backbone interact. energy: -0.875 local terms energy: -233.947814 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -71.313 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -813.446045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.446045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.851992 (E_RNA) where: Base-Base interactions energy: -593.227 where: short stacking energy: -248.477 Base-Backbone interact. energy: -2.785 local terms energy: -217.839542 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -74.142 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: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -793.418774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.418774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.969948 (E_RNA) where: Base-Base interactions energy: -576.798 where: short stacking energy: -244.186 Base-Backbone interact. energy: -0.648 local terms energy: -216.524202 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -71.788 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: 254 Temperature: 1.200000 Total energy: -771.238910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.238910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.113970 (E_RNA) where: Base-Base interactions energy: -564.504 where: short stacking energy: -232.273 Base-Backbone interact. energy: -0.072 local terms energy: -207.537835 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -792.197713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.197713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.820127 (E_RNA) where: Base-Base interactions energy: -569.617 where: short stacking energy: -226.061 Base-Backbone interact. energy: -0.088 local terms energy: -223.115424 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -739.894724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.894724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.851297 (E_RNA) where: Base-Base interactions energy: -545.955 where: short stacking energy: -208.404 Base-Backbone interact. energy: -3.119 local terms energy: -191.777858 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -717.232090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.232090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.329466 (E_RNA) where: Base-Base interactions energy: -526.385 where: short stacking energy: -207.186 Base-Backbone interact. energy: 1.434 local terms energy: -193.377984 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -58.335 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -876.247853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.247853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.447693 (E_RNA) where: Base-Base interactions energy: -630.107 where: short stacking energy: -250.865 Base-Backbone interact. energy: -0.711 local terms energy: -245.629411 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -69.204 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: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -856.280480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.280480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.733177 (E_RNA) where: Base-Base interactions energy: -609.414 where: short stacking energy: -252.650 Base-Backbone interact. energy: -0.067 local terms energy: -247.252031 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -72.560 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -820.807729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.807729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.152649 (E_RNA) where: Base-Base interactions energy: -588.068 where: short stacking energy: -242.592 Base-Backbone interact. energy: -0.028 local terms energy: -233.056974 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -817.806183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.806183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.534543 (E_RNA) where: Base-Base interactions energy: -598.945 where: short stacking energy: -250.026 Base-Backbone interact. energy: -1.675 local terms energy: -217.915149 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -801.630758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.630758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.969635 (E_RNA) where: Base-Base interactions energy: -570.880 where: short stacking energy: -242.134 Base-Backbone interact. energy: -0.881 local terms energy: -230.209360 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -67.452 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -802.241658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.241658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.513932 (E_RNA) where: Base-Base interactions energy: -592.810 where: short stacking energy: -240.605 Base-Backbone interact. energy: -0.229 local terms energy: -209.475177 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -62.658 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -781.913332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.913332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.504398 (E_RNA) where: Base-Base interactions energy: -564.847 where: short stacking energy: -231.490 Base-Backbone interact. energy: -0.800 local terms energy: -216.857526 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -757.610110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.610110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.014024 (E_RNA) where: Base-Base interactions energy: -556.126 where: short stacking energy: -223.580 Base-Backbone interact. energy: 0.184 local terms energy: -202.072260 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -748.578490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.578490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.607900 (E_RNA) where: Base-Base interactions energy: -548.258 where: short stacking energy: -208.519 Base-Backbone interact. energy: 0.086 local terms energy: -201.436069 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -57.093 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: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -708.308967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.308967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.428980 (E_RNA) where: Base-Base interactions energy: -511.747 where: short stacking energy: -205.005 Base-Backbone interact. energy: -0.899 local terms energy: -197.783542 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -858.912513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.912513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.525579 (E_RNA) where: Base-Base interactions energy: -613.002 where: short stacking energy: -255.948 Base-Backbone interact. energy: -1.442 local terms energy: -245.081761 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -72.310 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: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -849.057353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.057353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.459622 (E_RNA) where: Base-Base interactions energy: -605.952 where: short stacking energy: -253.115 Base-Backbone interact. energy: -0.162 local terms energy: -243.346215 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -68.317 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -843.343925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.343925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.626773 (E_RNA) where: Base-Base interactions energy: -600.982 where: short stacking energy: -254.814 Base-Backbone interact. energy: -0.880 local terms energy: -241.763918 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -68.914 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -820.265725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.265725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.803396 (E_RNA) where: Base-Base interactions energy: -583.555 where: short stacking energy: -232.427 Base-Backbone interact. energy: -1.094 local terms energy: -236.154581 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -63.951 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: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -835.835418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.835418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.036047 (E_RNA) where: Base-Base interactions energy: -596.003 where: short stacking energy: -244.986 Base-Backbone interact. energy: -1.335 local terms energy: -238.697752 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -75.435 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -785.417957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.417957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.945152 (E_RNA) where: Base-Base interactions energy: -560.958 where: short stacking energy: -233.355 Base-Backbone interact. energy: -0.471 local terms energy: -224.516628 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -66.722 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: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -776.940411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.940411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.448488 (E_RNA) where: Base-Base interactions energy: -569.956 where: short stacking energy: -227.533 Base-Backbone interact. energy: -0.753 local terms energy: -206.738682 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -754.929853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.929853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.145604 (E_RNA) where: Base-Base interactions energy: -555.171 where: short stacking energy: -216.438 Base-Backbone interact. energy: -2.723 local terms energy: -198.251362 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -58.556 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -716.152198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.152198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.104495 (E_RNA) where: Base-Base interactions energy: -517.502 where: short stacking energy: -201.434 Base-Backbone interact. energy: 0.668 local terms energy: -200.269823 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -57.218 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -723.192947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.192947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.737710 (E_RNA) where: Base-Base interactions energy: -527.057 where: short stacking energy: -208.109 Base-Backbone interact. energy: -0.832 local terms energy: -195.848969 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -58.636 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -873.978891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.978891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.299849 (E_RNA) where: Base-Base interactions energy: -622.561 where: short stacking energy: -260.386 Base-Backbone interact. energy: -1.576 local terms energy: -250.163145 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -75.354 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: 257 Temperature: 0.950000 Total energy: -860.815858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.815858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.201379 (E_RNA) where: Base-Base interactions energy: -613.058 where: short stacking energy: -262.102 Base-Backbone interact. energy: -0.448 local terms energy: -247.696154 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -73.091 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -848.922316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.922316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.986767 (E_RNA) where: Base-Base interactions energy: -607.723 where: short stacking energy: -243.295 Base-Backbone interact. energy: -0.584 local terms energy: -240.680157 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -70.545 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -814.163401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.163401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.555845 (E_RNA) where: Base-Base interactions energy: -583.616 where: short stacking energy: -242.006 Base-Backbone interact. energy: -1.878 local terms energy: -229.062050 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -802.070950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.070950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.358699 (E_RNA) where: Base-Base interactions energy: -589.180 where: short stacking energy: -245.439 Base-Backbone interact. energy: -0.099 local terms energy: -213.079588 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -68.965 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -786.259274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.259274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.627667 (E_RNA) where: Base-Base interactions energy: -568.891 where: short stacking energy: -219.347 Base-Backbone interact. energy: -0.883 local terms energy: -216.853648 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -61.683 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -768.546906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.546906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.408348 (E_RNA) where: Base-Base interactions energy: -563.654 where: short stacking energy: -229.414 Base-Backbone interact. energy: -0.054 local terms energy: -205.700310 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -59.897 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -757.884148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.884148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.545353 (E_RNA) where: Base-Base interactions energy: -544.689 where: short stacking energy: -215.280 Base-Backbone interact. energy: -0.847 local terms energy: -213.009814 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -62.458 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: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -734.851001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.851001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.409512 (E_RNA) where: Base-Base interactions energy: -526.705 where: short stacking energy: -206.819 Base-Backbone interact. energy: -0.830 local terms energy: -207.873870 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -736.875936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.875936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.386696 (E_RNA) where: Base-Base interactions energy: -544.695 where: short stacking energy: -214.087 Base-Backbone interact. energy: -0.490 local terms energy: -192.202301 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -55.295 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: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -865.564593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.564593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.914092 (E_RNA) where: Base-Base interactions energy: -612.074 where: short stacking energy: -253.553 Base-Backbone interact. energy: -0.593 local terms energy: -253.247782 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -75.710 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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -848.462156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.462156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.009420 (E_RNA) where: Base-Base interactions energy: -610.925 where: short stacking energy: -248.565 Base-Backbone interact. energy: -0.329 local terms energy: -237.755646 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -71.164 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -831.703724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.703724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.300526 (E_RNA) where: Base-Base interactions energy: -582.685 where: short stacking energy: -240.130 Base-Backbone interact. energy: -3.045 local terms energy: -246.569948 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -70.381 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -811.001007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.001007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.293706 (E_RNA) where: Base-Base interactions energy: -581.444 where: short stacking energy: -240.695 Base-Backbone interact. energy: 0.142 local terms energy: -229.992072 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -67.700 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -805.040582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.040582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.479051 (E_RNA) where: Base-Base interactions energy: -576.659 where: short stacking energy: -237.326 Base-Backbone interact. energy: -0.222 local terms energy: -228.598288 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -65.005 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -788.869311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.869311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.080519 (E_RNA) where: Base-Base interactions energy: -575.545 where: short stacking energy: -231.964 Base-Backbone interact. energy: 0.658 local terms energy: -214.193388 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -60.826 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -806.168193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.168193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.487115 (E_RNA) where: Base-Base interactions energy: -584.067 where: short stacking energy: -240.000 Base-Backbone interact. energy: -0.345 local terms energy: -222.074763 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -71.078 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -764.083011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.083011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.243113 (E_RNA) where: Base-Base interactions energy: -559.345 where: short stacking energy: -226.109 Base-Backbone interact. energy: -0.924 local terms energy: -203.974855 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -747.105182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.105182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.727457 (E_RNA) where: Base-Base interactions energy: -553.141 where: short stacking energy: -215.369 Base-Backbone interact. energy: -0.425 local terms energy: -194.161370 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -56.412 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: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -721.298572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.298572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.636557 (E_RNA) where: Base-Base interactions energy: -527.962 where: short stacking energy: -210.733 Base-Backbone interact. energy: 0.782 local terms energy: -194.456444 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -859.938482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.938482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.433069 (E_RNA) where: Base-Base interactions energy: -620.472 where: short stacking energy: -257.601 Base-Backbone interact. energy: -0.569 local terms energy: -239.391990 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -73.593 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -856.880634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.880634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.223728 (E_RNA) where: Base-Base interactions energy: -597.482 where: short stacking energy: -247.954 Base-Backbone interact. energy: -0.070 local terms energy: -259.670992 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -75.489 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -827.036785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.036785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.748432 (E_RNA) where: Base-Base interactions energy: -593.693 where: short stacking energy: -240.601 Base-Backbone interact. energy: 1.333 local terms energy: -235.388623 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -66.052 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -833.313311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.313311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.732006 (E_RNA) where: Base-Base interactions energy: -609.299 where: short stacking energy: -245.941 Base-Backbone interact. energy: -1.484 local terms energy: -222.948626 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -69.496 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -797.754940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.754940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.140964 (E_RNA) where: Base-Base interactions energy: -577.674 where: short stacking energy: -226.675 Base-Backbone interact. energy: 2.472 local terms energy: -222.938479 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -66.538 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -791.951211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.951211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.518817 (E_RNA) where: Base-Base interactions energy: -561.555 where: short stacking energy: -222.951 Base-Backbone interact. energy: -0.046 local terms energy: -230.917933 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -64.115 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: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -772.462494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.462494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.904989 (E_RNA) where: Base-Base interactions energy: -550.016 where: short stacking energy: -219.988 Base-Backbone interact. energy: -0.801 local terms energy: -223.087796 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -68.983 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: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -753.990721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.990721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.227382 (E_RNA) where: Base-Base interactions energy: -542.487 where: short stacking energy: -214.010 Base-Backbone interact. energy: -1.444 local terms energy: -210.296565 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -758.571942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.571942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.248803 (E_RNA) where: Base-Base interactions energy: -552.691 where: short stacking energy: -220.950 Base-Backbone interact. energy: -1.140 local terms energy: -205.416907 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -724.885152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.885152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.508413 (E_RNA) where: Base-Base interactions energy: -532.728 where: short stacking energy: -203.443 Base-Backbone interact. energy: -0.963 local terms energy: -191.817351 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -878.281133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.281133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.717745 (E_RNA) where: Base-Base interactions energy: -616.784 where: short stacking energy: -263.452 Base-Backbone interact. energy: -1.647 local terms energy: -260.286451 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -77.579 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -846.418919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.418919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.399653 (E_RNA) where: Base-Base interactions energy: -597.982 where: short stacking energy: -264.415 Base-Backbone interact. energy: -0.211 local terms energy: -249.207348 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -72.582 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -825.045760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.045760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.738888 (E_RNA) where: Base-Base interactions energy: -606.529 where: short stacking energy: -250.983 Base-Backbone interact. energy: -0.528 local terms energy: -218.681131 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -68.448 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: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -849.863742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.863742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.307104 (E_RNA) where: Base-Base interactions energy: -603.143 where: short stacking energy: -234.037 Base-Backbone interact. energy: 0.392 local terms energy: -247.555213 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -68.822 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: 260 Temperature: 1.100000 Total energy: -808.303808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.303808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.785121 (E_RNA) where: Base-Base interactions energy: -577.594 where: short stacking energy: -228.854 Base-Backbone interact. energy: -0.296 local terms energy: -230.895644 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -67.682 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: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -801.409993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.409993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.782199 (E_RNA) where: Base-Base interactions energy: -572.218 where: short stacking energy: -238.257 Base-Backbone interact. energy: -0.130 local terms energy: -229.434431 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -764.640369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.640369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.096672 (E_RNA) where: Base-Base interactions energy: -561.376 where: short stacking energy: -230.402 Base-Backbone interact. energy: 2.317 local terms energy: -206.037778 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -65.923 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: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -750.355712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.355712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.711349 (E_RNA) where: Base-Base interactions energy: -540.426 where: short stacking energy: -212.186 Base-Backbone interact. energy: -1.174 local terms energy: -209.111032 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -62.177 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -741.857299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.857299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.638428 (E_RNA) where: Base-Base interactions energy: -541.883 where: short stacking energy: -209.486 Base-Backbone interact. energy: -1.411 local terms energy: -199.344737 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -56.969 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: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -724.326388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.326388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.158333 (E_RNA) where: Base-Base interactions energy: -546.300 where: short stacking energy: -218.337 Base-Backbone interact. energy: -0.893 local terms energy: -177.966165 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -846.184349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.184349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.526240 (E_RNA) where: Base-Base interactions energy: -596.076 where: short stacking energy: -250.536 Base-Backbone interact. energy: -0.700 local terms energy: -249.750843 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -76.854 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: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -850.858202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.858202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.764386 (E_RNA) where: Base-Base interactions energy: -604.880 where: short stacking energy: -258.438 Base-Backbone interact. energy: -0.737 local terms energy: -246.147384 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -72.714 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: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -833.397944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.397944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.677836 (E_RNA) where: Base-Base interactions energy: -597.247 where: short stacking energy: -253.786 Base-Backbone interact. energy: -0.427 local terms energy: -236.003697 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -68.674 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -822.202697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.202697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.658779 (E_RNA) where: Base-Base interactions energy: -577.193 where: short stacking energy: -228.855 Base-Backbone interact. energy: -1.478 local terms energy: -243.987710 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -71.812 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -810.933131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.933131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.837486 (E_RNA) where: Base-Base interactions energy: -587.520 where: short stacking energy: -236.732 Base-Backbone interact. energy: -0.468 local terms energy: -223.849862 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -66.408 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: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -792.419390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.419390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.310009 (E_RNA) where: Base-Base interactions energy: -564.484 where: short stacking energy: -228.408 Base-Backbone interact. energy: -0.934 local terms energy: -227.891851 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -66.269 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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -787.394237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.394237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.324649 (E_RNA) where: Base-Base interactions energy: -569.188 where: short stacking energy: -235.610 Base-Backbone interact. energy: -0.826 local terms energy: -218.309957 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -60.304 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: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -734.787728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.787728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.306332 (E_RNA) where: Base-Base interactions energy: -526.611 where: short stacking energy: -204.675 Base-Backbone interact. energy: 0.204 local terms energy: -208.898685 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -729.851560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.851560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.337672 (E_RNA) where: Base-Base interactions energy: -532.687 where: short stacking energy: -208.936 Base-Backbone interact. energy: -0.386 local terms energy: -197.264540 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -741.136937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.136937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.850983 (E_RNA) where: Base-Base interactions energy: -524.420 where: short stacking energy: -207.226 Base-Backbone interact. energy: -0.111 local terms energy: -217.319898 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -60.788 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -872.515872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.515872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.814722 (E_RNA) where: Base-Base interactions energy: -627.388 where: short stacking energy: -260.127 Base-Backbone interact. energy: -0.744 local terms energy: -244.682248 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -72.709 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -846.830878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.830878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.384396 (E_RNA) where: Base-Base interactions energy: -601.299 where: short stacking energy: -252.205 Base-Backbone interact. energy: -0.948 local terms energy: -245.136840 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -70.190 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: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -839.694171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.694171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.304278 (E_RNA) where: Base-Base interactions energy: -611.556 where: short stacking energy: -250.571 Base-Backbone interact. energy: -0.288 local terms energy: -228.460050 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -70.451 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -847.463661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.463661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.683744 (E_RNA) where: Base-Base interactions energy: -608.761 where: short stacking energy: -233.669 Base-Backbone interact. energy: -1.460 local terms energy: -237.462728 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -72.950 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -813.489848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.489848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.043267 (E_RNA) where: Base-Base interactions energy: -594.590 where: short stacking energy: -240.924 Base-Backbone interact. energy: 0.065 local terms energy: -219.517805 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -67.815 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: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -799.365439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.365439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.480908 (E_RNA) where: Base-Base interactions energy: -557.519 where: short stacking energy: -227.544 Base-Backbone interact. energy: -0.111 local terms energy: -241.850410 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -67.797 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -785.484790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.484790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.886086 (E_RNA) where: Base-Base interactions energy: -559.981 where: short stacking energy: -216.246 Base-Backbone interact. energy: 0.619 local terms energy: -226.523891 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -733.510393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.510393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.094286 (E_RNA) where: Base-Base interactions energy: -536.710 where: short stacking energy: -208.309 Base-Backbone interact. energy: 0.768 local terms energy: -198.152464 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -61.402 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: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -733.665430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.665430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.559372 (E_RNA) where: Base-Base interactions energy: -532.957 where: short stacking energy: -212.388 Base-Backbone interact. energy: -0.450 local terms energy: -201.153106 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -56.961 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: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -735.518788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.518788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.038923 (E_RNA) where: Base-Base interactions energy: -539.211 where: short stacking energy: -208.943 Base-Backbone interact. energy: -0.774 local terms energy: -196.054558 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -61.857 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -864.190225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.190225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.346753 (E_RNA) where: Base-Base interactions energy: -620.973 where: short stacking energy: -260.724 Base-Backbone interact. energy: -0.087 local terms energy: -243.286983 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -73.083 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -846.653869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.653869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.668703 (E_RNA) where: Base-Base interactions energy: -609.807 where: short stacking energy: -251.880 Base-Backbone interact. energy: 1.319 local terms energy: -239.180532 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -840.785452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.785452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.182306 (E_RNA) where: Base-Base interactions energy: -605.788 where: short stacking energy: -250.461 Base-Backbone interact. energy: -1.169 local terms energy: -234.225018 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -71.899 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -844.651619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.651619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.114852 (E_RNA) where: Base-Base interactions energy: -596.403 where: short stacking energy: -248.841 Base-Backbone interact. energy: -0.735 local terms energy: -247.976011 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -79.195 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -799.840177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.840177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.238643 (E_RNA) where: Base-Base interactions energy: -565.301 where: short stacking energy: -229.632 Base-Backbone interact. energy: -0.772 local terms energy: -234.165119 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -66.021 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: 263 Temperature: 1.150000 Total energy: -768.176117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.176117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.724681 (E_RNA) where: Base-Base interactions energy: -550.117 where: short stacking energy: -206.873 Base-Backbone interact. energy: 0.820 local terms energy: -219.427724 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -57.636 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -787.179979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.179979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.817074 (E_RNA) where: Base-Base interactions energy: -570.278 where: short stacking energy: -236.110 Base-Backbone interact. energy: -0.267 local terms energy: -217.272209 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -760.368955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.368955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.234082 (E_RNA) where: Base-Base interactions energy: -542.477 where: short stacking energy: -213.095 Base-Backbone interact. energy: -1.030 local terms energy: -217.727265 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -57.040 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -731.224138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.224138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.822758 (E_RNA) where: Base-Base interactions energy: -540.107 where: short stacking energy: -217.778 Base-Backbone interact. energy: -0.179 local terms energy: -192.536933 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -58.941 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: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -739.182513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.182513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.514373 (E_RNA) where: Base-Base interactions energy: -548.923 where: short stacking energy: -218.972 Base-Backbone interact. energy: -1.047 local terms energy: -190.543967 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -867.453168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.453168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.586132 (E_RNA) where: Base-Base interactions energy: -614.170 where: short stacking energy: -245.449 Base-Backbone interact. energy: -0.748 local terms energy: -252.668267 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -75.683 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -844.232134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.232134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.771254 (E_RNA) where: Base-Base interactions energy: -597.301 where: short stacking energy: -248.082 Base-Backbone interact. energy: -1.243 local terms energy: -246.227553 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -839.557031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.557031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.894030 (E_RNA) where: Base-Base interactions energy: -593.719 where: short stacking energy: -246.662 Base-Backbone interact. energy: -1.342 local terms energy: -244.832323 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -70.210 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -830.109784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.109784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.309834 (E_RNA) where: Base-Base interactions energy: -584.423 where: short stacking energy: -239.596 Base-Backbone interact. energy: -2.133 local terms energy: -243.754382 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -71.605 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -811.865810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.865810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.600908 (E_RNA) where: Base-Base interactions energy: -584.474 where: short stacking energy: -242.601 Base-Backbone interact. energy: 0.014 local terms energy: -228.140430 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -71.410 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: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -769.866342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.866342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.197610 (E_RNA) where: Base-Base interactions energy: -544.639 where: short stacking energy: -215.505 Base-Backbone interact. energy: 2.026 local terms energy: -227.584869 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -61.855 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -774.181375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.181375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.828566 (E_RNA) where: Base-Base interactions energy: -563.995 where: short stacking energy: -219.755 Base-Backbone interact. energy: -0.354 local terms energy: -210.479835 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -54.559 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: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -758.951730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.951730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.332449 (E_RNA) where: Base-Base interactions energy: -546.323 where: short stacking energy: -216.798 Base-Backbone interact. energy: -0.719 local terms energy: -212.289830 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -736.701217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.701217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.269030 (E_RNA) where: Base-Base interactions energy: -544.703 where: short stacking energy: -219.974 Base-Backbone interact. energy: -0.038 local terms energy: -192.527743 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -58.988 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -723.526034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.526034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.239610 (E_RNA) where: Base-Base interactions energy: -521.946 where: short stacking energy: -203.899 Base-Backbone interact. energy: -0.308 local terms energy: -201.985545 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -863.746362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.746362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.831182 (E_RNA) where: Base-Base interactions energy: -614.758 where: short stacking energy: -238.452 Base-Backbone interact. energy: -0.764 local terms energy: -248.308697 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -70.930 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -851.573548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.573548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.775436 (E_RNA) where: Base-Base interactions energy: -595.665 where: short stacking energy: -247.528 Base-Backbone interact. energy: -0.692 local terms energy: -255.418292 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -76.116 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -836.754651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.754651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.984960 (E_RNA) where: Base-Base interactions energy: -609.832 where: short stacking energy: -249.494 Base-Backbone interact. energy: -1.389 local terms energy: -225.763914 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -72.010 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -822.810816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.810816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.779342 (E_RNA) where: Base-Base interactions energy: -583.475 where: short stacking energy: -241.727 Base-Backbone interact. energy: -0.432 local terms energy: -239.872192 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -69.570 Dist. restrs. and SS energy: 0.969 (S_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: 265 Temperature: 1.100000 Total energy: -790.928127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.928127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.009475 (E_RNA) where: Base-Base interactions energy: -576.717 where: short stacking energy: -240.316 Base-Backbone interact. energy: 0.377 local terms energy: -214.669505 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -800.950894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.950894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.505941 (E_RNA) where: Base-Base interactions energy: -571.479 where: short stacking energy: -232.994 Base-Backbone interact. energy: -0.599 local terms energy: -229.428019 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -764.232030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.232030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.955406 (E_RNA) where: Base-Base interactions energy: -558.262 where: short stacking energy: -223.267 Base-Backbone interact. energy: -0.401 local terms energy: -206.292067 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -66.087 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: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -765.698057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.698057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.099221 (E_RNA) where: Base-Base interactions energy: -565.510 where: short stacking energy: -226.604 Base-Backbone interact. energy: -3.106 local terms energy: -197.483045 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -65.822 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -738.053222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.053222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.520153 (E_RNA) where: Base-Base interactions energy: -546.276 where: short stacking energy: -218.374 Base-Backbone interact. energy: -0.323 local terms energy: -191.921250 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -731.328547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.328547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.418424 (E_RNA) where: Base-Base interactions energy: -525.050 where: short stacking energy: -214.503 Base-Backbone interact. energy: -0.369 local terms energy: -206.999012 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -66.091 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -879.266502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.266502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.825642 (E_RNA) where: Base-Base interactions energy: -620.797 where: short stacking energy: -246.627 Base-Backbone interact. energy: -1.653 local terms energy: -257.375047 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -70.087 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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -854.981109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.981109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.130052 (E_RNA) where: Base-Base interactions energy: -605.664 where: short stacking energy: -246.241 Base-Backbone interact. energy: -0.321 local terms energy: -249.144876 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -847.820559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.820559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.183538 (E_RNA) where: Base-Base interactions energy: -607.464 where: short stacking energy: -249.097 Base-Backbone interact. energy: -0.554 local terms energy: -240.165966 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -72.904 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: 266 Temperature: 1.050000 Total energy: -816.115909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.115909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.660921 (E_RNA) where: Base-Base interactions energy: -586.817 where: short stacking energy: -238.201 Base-Backbone interact. energy: -0.875 local terms energy: -228.969261 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -68.144 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -798.636973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.636973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.016079 (E_RNA) where: Base-Base interactions energy: -584.097 where: short stacking energy: -239.779 Base-Backbone interact. energy: -0.506 local terms energy: -214.412558 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -758.387408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.387408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.130538 (E_RNA) where: Base-Base interactions energy: -551.489 where: short stacking energy: -213.839 Base-Backbone interact. energy: -1.013 local terms energy: -207.628599 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -60.701 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: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -762.699907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.699907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.385862 (E_RNA) where: Base-Base interactions energy: -546.203 where: short stacking energy: -218.071 Base-Backbone interact. energy: -1.671 local terms energy: -215.511766 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -66.246 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: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -769.358867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.358867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.180151 (E_RNA) where: Base-Base interactions energy: -547.190 where: short stacking energy: -226.659 Base-Backbone interact. energy: -0.307 local terms energy: -222.683242 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -69.867 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: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -747.945580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.945580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.054669 (E_RNA) where: Base-Base interactions energy: -538.472 where: short stacking energy: -219.046 Base-Backbone interact. energy: -0.713 local terms energy: -209.869383 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -60.350 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -750.913429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.913429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.527634 (E_RNA) where: Base-Base interactions energy: -552.383 where: short stacking energy: -223.418 Base-Backbone interact. energy: -0.666 local terms energy: -198.478506 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -60.781 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: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -885.876859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.876859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.320746 (E_RNA) where: Base-Base interactions energy: -637.860 where: short stacking energy: -256.842 Base-Backbone interact. energy: -2.411 local terms energy: -246.049818 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -71.193 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: 267 Temperature: 0.950000 Total energy: -864.928649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.928649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.431843 (E_RNA) where: Base-Base interactions energy: -611.319 where: short stacking energy: -255.944 Base-Backbone interact. energy: -0.184 local terms energy: -253.928518 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -77.959 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -844.136943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.136943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.243700 (E_RNA) where: Base-Base interactions energy: -599.967 where: short stacking energy: -254.164 Base-Backbone interact. energy: 0.214 local terms energy: -244.490544 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -75.409 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -820.797207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.797207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.170747 (E_RNA) where: Base-Base interactions energy: -600.312 where: short stacking energy: -244.092 Base-Backbone interact. energy: -1.119 local terms energy: -219.740065 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -795.992497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.992497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.651416 (E_RNA) where: Base-Base interactions energy: -584.168 where: short stacking energy: -232.721 Base-Backbone interact. energy: -0.675 local terms energy: -211.807816 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -66.844 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -797.431860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.431860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.115530 (E_RNA) where: Base-Base interactions energy: -585.922 where: short stacking energy: -242.956 Base-Backbone interact. energy: -0.011 local terms energy: -212.181932 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -69.688 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: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -770.896974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.896974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.430681 (E_RNA) where: Base-Base interactions energy: -555.081 where: short stacking energy: -221.778 Base-Backbone interact. energy: -1.949 local terms energy: -214.400369 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -61.626 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: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -744.356169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.356169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.907045 (E_RNA) where: Base-Base interactions energy: -540.839 where: short stacking energy: -208.825 Base-Backbone interact. energy: 0.259 local terms energy: -204.326850 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -56.282 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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -740.239795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.239795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.732822 (E_RNA) where: Base-Base interactions energy: -553.971 where: short stacking energy: -211.818 Base-Backbone interact. energy: -0.842 local terms energy: -185.919477 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -728.442791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.442791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.165741 (E_RNA) where: Base-Base interactions energy: -533.776 where: short stacking energy: -214.399 Base-Backbone interact. energy: 3.982 local terms energy: -199.372017 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -57.924 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)