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/N21-26feaf6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/N21-26feaf6e/inputs/seq.fa: 1 curr_seq: _GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..((((((((.(((..(((....)))..))).....))))))))..)))...(((((....)))))...................._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 12, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 9, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 1, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 0, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 58, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/N21-26feaf6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/N21-26feaf6e/inputs/seq.fa: 1 curr_seq: _GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..((((((((.(((..(((....)))..))).....))))))))..)))...(((((....)))))...................._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 12, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 9, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 1, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 0, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 58, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/N21-26feaf6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/N21-26feaf6e/inputs/seq.fa: 1 curr_seq: _GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..((((((((.(((..(((....)))..))).....))))))))..)))...(((((....)))))...................._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 12, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 9, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 1, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 0, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 58, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/N21-26feaf6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/N21-26feaf6e/inputs/seq.fa: 1 curr_seq: _GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..((((((((.(((..(((....)))..))).....))))))))..)))...(((((....)))))...................._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 12, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 9, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 1, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 0, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 58, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/N21-26feaf6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/N21-26feaf6e/inputs/seq.fa: 1 curr_seq: _GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..((((((((.(((..(((....)))..))).....))))))))..)))...(((((....)))))...................._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 12, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 9, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 1, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 0, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 58, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/N21-26feaf6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/N21-26feaf6e/inputs/seq.fa: 1 curr_seq: _GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..((((((((.(((..(((....)))..))).....))))))))..)))...(((((....)))))...................._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 12, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 9, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 1, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 0, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 58, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/N21-26feaf6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/N21-26feaf6e/inputs/seq.fa: 1 curr_seq: _GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..((((((((.(((..(((....)))..))).....))))))))..)))...(((((....)))))...................._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 12, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 9, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 1, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 0, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 58, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/N21-26feaf6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/N21-26feaf6e/inputs/seq.fa: 1 curr_seq: _GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..((((((((.(((..(((....)))..))).....))))))))..)))...(((((....)))))...................._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 12, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 9, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 1, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 0, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 58, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/N21-26feaf6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/N21-26feaf6e/inputs/seq.fa: 1 curr_seq: _GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..((((((((.(((..(((....)))..))).....))))))))..)))...(((((....)))))...................._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 12, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 9, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 1, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 0, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 58, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/N21-26feaf6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/N21-26feaf6e/inputs/seq.fa: 1 curr_seq: _GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAUGUUCUAGGCGGUUGAUGAUAGCGUAUGCCACUCUCCUGGGACCCCCCGCCGGAUGGCCACAUCCAGAGUCGCAUAUUGAUCCGA 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..((((((((.(((..(((....)))..))).....))))))))..)))...(((((....)))))...................._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 12, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 9, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 1, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 0, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 58, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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: 1266.466193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1266.466193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253233 (E_RNA) where: Base-Base interactions energy: -12.597 where: short stacking energy: -12.597 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1625.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1266.466193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1266.466193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253233 (E_RNA) where: Base-Base interactions energy: -12.597 where: short stacking energy: -12.597 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1625.719 (S_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: 1266.466193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1266.466193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253233 (E_RNA) where: Base-Base interactions energy: -12.597 where: short stacking energy: -12.597 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1625.719 (S_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: 1266.466193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1266.466193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253233 (E_RNA) where: Base-Base interactions energy: -12.597 where: short stacking energy: -12.597 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1625.719 (S_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: 1266.466193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1266.466193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253233 (E_RNA) where: Base-Base interactions energy: -12.597 where: short stacking energy: -12.597 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1625.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1266.466193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1266.466193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253233 (E_RNA) where: Base-Base interactions energy: -12.597 where: short stacking energy: -12.597 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1625.719 (S_DIST_RNA) chem. 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: 1266.466193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1266.466193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253233 (E_RNA) where: Base-Base interactions energy: -12.597 where: short stacking energy: -12.597 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1625.719 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1266.466193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1266.466193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253233 (E_RNA) where: Base-Base interactions energy: -12.597 where: short stacking energy: -12.597 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1625.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1266.466193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1266.466193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253233 (E_RNA) where: Base-Base interactions energy: -12.597 where: short stacking energy: -12.597 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1625.719 (S_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: 1266.466193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1266.466193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253233 (E_RNA) where: Base-Base interactions energy: -12.597 where: short stacking energy: -12.597 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1625.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -649.931776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.931776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.742985 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -191.723 Base-Backbone interact. energy: -0.300 local terms energy: -253.561148 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 11.811 (S_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: -711.302366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.302366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.430673 (E_RNA) where: Base-Base interactions energy: -460.736 where: short stacking energy: -193.920 Base-Backbone interact. energy: -1.441 local terms energy: -253.253351 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -59.043 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -667.389592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.389592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.956548 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -202.817 Base-Backbone interact. energy: -1.753 local terms energy: -237.875141 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -605.734754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.734754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.653712 (E_RNA) where: Base-Base interactions energy: -374.744 where: short stacking energy: -171.548 Base-Backbone interact. energy: -2.155 local terms energy: -238.754813 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 9.919 (S_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: -604.749023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.749023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.140576 (E_RNA) where: Base-Base interactions energy: -399.898 where: short stacking energy: -182.732 Base-Backbone interact. energy: -0.614 local terms energy: -212.628728 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -587.380534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.380534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.043234 (E_RNA) where: Base-Base interactions energy: -395.686 where: short stacking energy: -152.057 Base-Backbone interact. energy: 3.467 local terms energy: -202.823976 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -546.283093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.283093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797299 (E_RNA) where: Base-Base interactions energy: -359.485 where: short stacking energy: -161.158 Base-Backbone interact. energy: 1.104 local terms energy: -207.416918 where: bonds (distance) C4'-P energy: -52.260 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 19.514 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -557.893962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.893962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.601729 (E_RNA) where: Base-Base interactions energy: -354.783 where: short stacking energy: -156.370 Base-Backbone interact. energy: -2.395 local terms energy: -210.423412 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 9.708 (S_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: -468.777465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.777465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.616949 (E_RNA) where: Base-Base interactions energy: -316.686 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.815 local terms energy: -168.115582 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 16.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -516.580861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.580861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.580126 (E_RNA) where: Base-Base interactions energy: -333.682 where: short stacking energy: -135.741 Base-Backbone interact. energy: 4.615 local terms energy: -193.513379 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -680.543064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.543064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.310404 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -215.480 Base-Backbone interact. energy: -0.483 local terms energy: -268.439154 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -62.446 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -57.088 Dist. restrs. and SS energy: 15.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -711.107402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.107402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.884682 (E_RNA) where: Base-Base interactions energy: -486.624 where: short stacking energy: -164.470 Base-Backbone interact. energy: 0.463 local terms energy: -232.723539 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -718.132175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.132175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.730850 (E_RNA) where: Base-Base interactions energy: -463.628 where: short stacking energy: -219.142 Base-Backbone interact. energy: -1.159 local terms energy: -259.944679 where: bonds (distance) C4'-P energy: -59.892 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -57.519 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -657.286244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.286244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.734406 (E_RNA) where: Base-Base interactions energy: -427.651 where: short stacking energy: -191.826 Base-Backbone interact. energy: -2.171 local terms energy: -235.912427 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 8.448 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -667.452790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.452790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.824621 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -194.190 Base-Backbone interact. energy: -1.549 local terms energy: -239.618485 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 7.372 (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: 3 Temperature: 1.150000 Total energy: -665.092209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.092209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.911378 (E_RNA) where: Base-Base interactions energy: -438.112 where: short stacking energy: -181.652 Base-Backbone interact. energy: -1.445 local terms energy: -230.354568 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -561.866066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.866066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.005107 (E_RNA) where: Base-Base interactions energy: -338.865 where: short stacking energy: -156.595 Base-Backbone interact. energy: -1.709 local terms energy: -230.431050 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -60.209 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -592.325480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.325480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.926787 (E_RNA) where: Base-Base interactions energy: -386.576 where: short stacking energy: -168.119 Base-Backbone interact. energy: -1.247 local terms energy: -214.103742 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 9.601 (S_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: -478.710218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.710218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.389730 (E_RNA) where: Base-Base interactions energy: -301.315 where: short stacking energy: -115.910 Base-Backbone interact. energy: -0.255 local terms energy: -189.819584 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 12.680 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -559.807699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.807699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.282209 (E_RNA) where: Base-Base interactions energy: -381.681 where: short stacking energy: -150.775 Base-Backbone interact. energy: 1.599 local terms energy: -185.200050 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -771.782063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.782063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.694461 (E_RNA) where: Base-Base interactions energy: -540.498 where: short stacking energy: -205.277 Base-Backbone interact. energy: -2.181 local terms energy: -235.015681 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 5.912 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -681.119347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.119347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.994921 (E_RNA) where: Base-Base interactions energy: -455.517 where: short stacking energy: -217.956 Base-Backbone interact. energy: -0.998 local terms energy: -243.479870 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 18.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -719.504720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.504720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.458764 (E_RNA) where: Base-Base interactions energy: -473.040 where: short stacking energy: -225.023 Base-Backbone interact. energy: 0.656 local terms energy: -255.074813 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -674.120298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.120298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.648974 (E_RNA) where: Base-Base interactions energy: -432.873 where: short stacking energy: -195.891 Base-Backbone interact. energy: -0.904 local terms energy: -248.871472 where: bonds (distance) C4'-P energy: -59.131 bonds (distance) P-C4' energy: -66.537 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 8.529 (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: 4 Temperature: 1.100000 Total energy: -736.899366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.899366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.675831 (E_RNA) where: Base-Base interactions energy: -497.728 where: short stacking energy: -207.561 Base-Backbone interact. energy: 0.350 local terms energy: -247.297600 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 7.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -656.514423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.514423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.152847 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -171.296 Base-Backbone interact. energy: -1.034 local terms energy: -229.577081 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -688.193668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.193668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.537759 (E_RNA) where: Base-Base interactions energy: -455.675 where: short stacking energy: -209.124 Base-Backbone interact. energy: 0.620 local terms energy: -234.482033 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -524.794705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.794705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.491333 (E_RNA) where: Base-Base interactions energy: -339.835 where: short stacking energy: -155.657 Base-Backbone interact. energy: -1.020 local terms energy: -197.635933 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 13.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -609.496052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.496052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.758607 (E_RNA) where: Base-Base interactions energy: -407.356 where: short stacking energy: -157.024 Base-Backbone interact. energy: 0.172 local terms energy: -206.573959 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -443.791725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.791725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.660047 (E_RNA) where: Base-Base interactions energy: -283.994 where: short stacking energy: -119.745 Base-Backbone interact. energy: 6.933 local terms energy: -182.598764 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 15.868 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -774.952680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.952680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.024830 (E_RNA) where: Base-Base interactions energy: -514.061 where: short stacking energy: -247.276 Base-Backbone interact. energy: -2.595 local terms energy: -266.368444 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -58.863 flat angles P-C4'-P energy: -48.987 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -757.494211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.494211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.699171 (E_RNA) where: Base-Base interactions energy: -506.016 where: short stacking energy: -235.495 Base-Backbone interact. energy: 2.777 local terms energy: -260.460704 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -67.267 Dist. restrs. and SS energy: 6.205 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -671.596094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.596094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.801440 (E_RNA) where: Base-Base interactions energy: -436.188 where: short stacking energy: -204.380 Base-Backbone interact. energy: -1.679 local terms energy: -251.934979 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 18.205 (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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -775.938690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.938690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.254193 (E_RNA) where: Base-Base interactions energy: -516.629 where: short stacking energy: -237.188 Base-Backbone interact. energy: -1.719 local terms energy: -269.905816 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -63.476 Dist. restrs. and SS energy: 12.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -665.937419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.937419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.021530 (E_RNA) where: Base-Base interactions energy: -428.993 where: short stacking energy: -197.134 Base-Backbone interact. energy: 0.593 local terms energy: -243.621108 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -66.341 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -782.398788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.398788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.510379 (E_RNA) where: Base-Base interactions energy: -542.055 where: short stacking energy: -228.034 Base-Backbone interact. energy: -0.239 local terms energy: -242.215533 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: 2.112 (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: 5 Temperature: 1.200000 Total energy: -708.505319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.505319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.301077 (E_RNA) where: Base-Base interactions energy: -490.786 where: short stacking energy: -198.555 Base-Backbone interact. energy: -2.871 local terms energy: -217.644240 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 2.796 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -675.341176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.341176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.317906 (E_RNA) where: Base-Base interactions energy: -465.452 where: short stacking energy: -180.685 Base-Backbone interact. energy: -2.250 local terms energy: -210.615936 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -532.759046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.759046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.723102 (E_RNA) where: Base-Base interactions energy: -340.210 where: short stacking energy: -150.741 Base-Backbone interact. energy: -1.467 local terms energy: -206.045920 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 14.964 (S_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: -437.205364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.205364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.590662 (E_RNA) where: Base-Base interactions energy: -293.195 where: short stacking energy: -117.594 Base-Backbone interact. energy: -0.986 local terms energy: -164.409423 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 21.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -761.404720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.404720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.771390 (E_RNA) where: Base-Base interactions energy: -505.575 where: short stacking energy: -223.789 Base-Backbone interact. energy: -1.706 local terms energy: -261.489873 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 7.367 (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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -760.783810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.783810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.550063 (E_RNA) where: Base-Base interactions energy: -504.978 where: short stacking energy: -240.635 Base-Backbone interact. energy: -2.230 local terms energy: -257.342068 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -65.247 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -816.776521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.776521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.207403 (E_RNA) where: Base-Base interactions energy: -555.851 where: short stacking energy: -253.344 Base-Backbone interact. energy: -1.382 local terms energy: -270.974584 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: 11.431 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -652.043055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.043055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.940546 (E_RNA) where: Base-Base interactions energy: -427.319 where: short stacking energy: -190.439 Base-Backbone interact. energy: -1.063 local terms energy: -239.558582 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -60.722 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 15.897 (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: -817.457831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.457831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.541231 (E_RNA) where: Base-Base interactions energy: -553.230 where: short stacking energy: -245.253 Base-Backbone interact. energy: -1.062 local terms energy: -265.249974 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -65.675 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -702.722586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.722586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.184738 (E_RNA) where: Base-Base interactions energy: -460.492 where: short stacking energy: -200.439 Base-Backbone interact. energy: 0.109 local terms energy: -243.800877 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 1.462 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -723.330519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.330519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.954133 (E_RNA) where: Base-Base interactions energy: -493.855 where: short stacking energy: -204.059 Base-Backbone interact. energy: 1.707 local terms energy: -232.806257 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -55.483 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -681.604031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.604031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.491074 (E_RNA) where: Base-Base interactions energy: -444.231 where: short stacking energy: -189.019 Base-Backbone interact. energy: 0.430 local terms energy: -238.689626 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -591.962902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.962902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.692487 (E_RNA) where: Base-Base interactions energy: -383.463 where: short stacking energy: -161.371 Base-Backbone interact. energy: -2.185 local terms energy: -213.044083 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 6.730 (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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -503.067821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.067821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.129896 (E_RNA) where: Base-Base interactions energy: -347.475 where: short stacking energy: -132.757 Base-Backbone interact. energy: 6.793 local terms energy: -165.448037 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -798.734143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.734143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.858122 (E_RNA) where: Base-Base interactions energy: -530.748 where: short stacking energy: -227.805 Base-Backbone interact. energy: -2.677 local terms energy: -272.433576 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -63.638 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -886.419891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.419891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.626208 (E_RNA) where: Base-Base interactions energy: -609.439 where: short stacking energy: -283.507 Base-Backbone interact. energy: -1.135 local terms energy: -287.051654 where: bonds (distance) C4'-P energy: -57.575 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -79.442 Dist. restrs. and SS energy: 11.206 (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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -738.840511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.840511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.246354 (E_RNA) where: Base-Base interactions energy: -501.285 where: short stacking energy: -224.287 Base-Backbone interact. energy: -0.336 local terms energy: -240.625199 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -842.974841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.974841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.482673 (E_RNA) where: Base-Base interactions energy: -576.934 where: short stacking energy: -233.840 Base-Backbone interact. energy: -1.461 local terms energy: -266.087764 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -63.965 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -622.186085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.186085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.144913 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -177.720 Base-Backbone interact. energy: -0.604 local terms energy: -228.230875 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 17.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -733.507324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.507324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.807465 (E_RNA) where: Base-Base interactions energy: -494.008 where: short stacking energy: -213.255 Base-Backbone interact. energy: 1.336 local terms energy: -242.136054 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -722.519342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.519342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.257945 (E_RNA) where: Base-Base interactions energy: -498.172 where: short stacking energy: -201.054 Base-Backbone interact. energy: 0.384 local terms energy: -226.469369 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -671.776206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.776206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.052927 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -186.462 Base-Backbone interact. energy: -0.918 local terms energy: -226.995779 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -40.426 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -625.802970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.802970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.249138 (E_RNA) where: Base-Base interactions energy: -426.437 where: short stacking energy: -177.629 Base-Backbone interact. energy: 3.501 local terms energy: -206.313044 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -550.330159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.330159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171154 (E_RNA) where: Base-Base interactions energy: -363.554 where: short stacking energy: -152.801 Base-Backbone interact. energy: -0.864 local terms energy: -196.753511 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 10.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -932.682314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.682314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.583612 (E_RNA) where: Base-Base interactions energy: -635.801 where: short stacking energy: -276.388 Base-Backbone interact. energy: -0.818 local terms energy: -306.964978 where: bonds (distance) C4'-P energy: -62.067 bonds (distance) P-C4' energy: -61.744 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -81.143 Dist. restrs. and SS energy: 10.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -781.212187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.212187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.324893 (E_RNA) where: Base-Base interactions energy: -516.228 where: short stacking energy: -218.212 Base-Backbone interact. energy: -1.071 local terms energy: -271.025213 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -65.876 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 7.113 (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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -852.812161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.812161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.825901 (E_RNA) where: Base-Base interactions energy: -571.455 where: short stacking energy: -249.987 Base-Backbone interact. energy: -0.535 local terms energy: -283.836780 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -68.083 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -736.957787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.957787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.898615 (E_RNA) where: Base-Base interactions energy: -488.011 where: short stacking energy: -212.871 Base-Backbone interact. energy: -1.296 local terms energy: -252.592029 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -766.151373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.151373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.313632 (E_RNA) where: Base-Base interactions energy: -520.685 where: short stacking energy: -233.537 Base-Backbone interact. energy: 0.147 local terms energy: -245.775648 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -58.462 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -60.593 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -607.477527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.477527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.616449 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -179.835 Base-Backbone interact. energy: -0.797 local terms energy: -232.868865 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 21.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -744.124133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.124133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.556505 (E_RNA) where: Base-Base interactions energy: -504.544 where: short stacking energy: -217.859 Base-Backbone interact. energy: -1.592 local terms energy: -239.421180 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -57.051 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: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -669.272227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.272227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.105620 (E_RNA) where: Base-Base interactions energy: -443.181 where: short stacking energy: -196.076 Base-Backbone interact. energy: 2.688 local terms energy: -229.611890 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -620.769155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.769155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.792191 (E_RNA) where: Base-Base interactions energy: -408.279 where: short stacking energy: -175.848 Base-Backbone interact. energy: -1.209 local terms energy: -217.304366 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -584.810859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.905622 (E_RNA) where: Base-Base interactions energy: -386.891 where: short stacking energy: -173.356 Base-Backbone interact. energy: 1.329 local terms energy: -207.343205 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -938.497900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.497900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.034780 (E_RNA) where: Base-Base interactions energy: -656.602 where: short stacking energy: -287.555 Base-Backbone interact. energy: -0.164 local terms energy: -294.268486 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -77.006 Dist. restrs. and SS energy: 12.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -922.252991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.252991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.715997 (E_RNA) where: Base-Base interactions energy: -644.689 where: short stacking energy: -283.633 Base-Backbone interact. energy: -0.823 local terms energy: -278.203366 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -790.747424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.747424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.229819 (E_RNA) where: Base-Base interactions energy: -536.312 where: short stacking energy: -236.804 Base-Backbone interact. energy: -0.894 local terms energy: -261.024338 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -61.123 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -781.488966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.488966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.120569 (E_RNA) where: Base-Base interactions energy: -526.334 where: short stacking energy: -218.612 Base-Backbone interact. energy: -0.897 local terms energy: -254.889645 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -54.092 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: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -685.818003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.818003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.458123 (E_RNA) where: Base-Base interactions energy: -452.910 where: short stacking energy: -214.233 Base-Backbone interact. energy: 0.543 local terms energy: -239.091403 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -63.473 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -764.927677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.927677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.103210 (E_RNA) where: Base-Base interactions energy: -522.032 where: short stacking energy: -217.339 Base-Backbone interact. energy: 1.726 local terms energy: -246.796970 where: bonds (distance) C4'-P energy: -50.778 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -60.334 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -614.151022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.151022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.152817 (E_RNA) where: Base-Base interactions energy: -402.966 where: short stacking energy: -188.844 Base-Backbone interact. energy: -1.323 local terms energy: -231.863847 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 22.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -671.113498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.113498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.618770 (E_RNA) where: Base-Base interactions energy: -443.717 where: short stacking energy: -168.565 Base-Backbone interact. energy: -1.740 local terms energy: -226.162136 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -620.091236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.091236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.689405 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -184.418 Base-Backbone interact. energy: -1.320 local terms energy: -201.464855 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 4.598 (S_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: -624.660763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.660763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.952484 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -185.558 Base-Backbone interact. energy: -0.463 local terms energy: -194.704632 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 10.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -958.415917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.415917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.962107 (E_RNA) where: Base-Base interactions energy: -666.950 where: short stacking energy: -312.777 Base-Backbone interact. energy: -0.467 local terms energy: -293.545463 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -70.089 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -85.922 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -922.428797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.428797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.492062 (E_RNA) where: Base-Base interactions energy: -632.270 where: short stacking energy: -271.180 Base-Backbone interact. energy: -2.314 local terms energy: -295.907660 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -67.190 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -78.930 Dist. restrs. and SS energy: 8.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -766.414504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.414504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.389950 (E_RNA) where: Base-Base interactions energy: -512.891 where: short stacking energy: -226.777 Base-Backbone interact. energy: 0.357 local terms energy: -260.855060 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 6.975 (S_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: 10 Temperature: 1.050000 Total energy: -812.816080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.816080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.356629 (E_RNA) where: Base-Base interactions energy: -542.929 where: short stacking energy: -234.073 Base-Backbone interact. energy: -1.319 local terms energy: -269.109170 where: bonds (distance) C4'-P energy: -60.228 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -63.118 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -821.712777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.712777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.283396 (E_RNA) where: Base-Base interactions energy: -544.390 where: short stacking energy: -238.089 Base-Backbone interact. energy: -1.276 local terms energy: -278.617701 where: bonds (distance) C4'-P energy: -56.495 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -696.070600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.070600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.233694 (E_RNA) where: Base-Base interactions energy: -461.090 where: short stacking energy: -213.439 Base-Backbone interact. energy: -1.584 local terms energy: -236.559797 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -61.015 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -730.177486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.177486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.056316 (E_RNA) where: Base-Base interactions energy: -515.317 where: short stacking energy: -201.765 Base-Backbone interact. energy: -0.731 local terms energy: -217.008334 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -613.590482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.590482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.102996 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -195.403 Base-Backbone interact. energy: 1.527 local terms energy: -199.656989 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 21.513 (S_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: -622.975199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.975199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.985647 (E_RNA) where: Base-Base interactions energy: -404.576 where: short stacking energy: -165.440 Base-Backbone interact. energy: -2.043 local terms energy: -223.366856 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 7.010 (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: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -636.062239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.062239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.363893 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.553 local terms energy: -208.569415 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -969.743926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.743926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.696539 (E_RNA) where: Base-Base interactions energy: -649.877 where: short stacking energy: -284.271 Base-Backbone interact. energy: -2.653 local terms energy: -319.165798 where: bonds (distance) C4'-P energy: -60.077 bonds (distance) P-C4' energy: -62.520 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -85.739 Dist. restrs. and SS energy: 1.953 (S_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: 11 Temperature: 0.950000 Total energy: -922.329886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.329886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.206632 (E_RNA) where: Base-Base interactions energy: -640.401 where: short stacking energy: -264.052 Base-Backbone interact. energy: -1.595 local terms energy: -289.211123 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -61.975 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -78.319 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -760.827589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.827589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.188202 (E_RNA) where: Base-Base interactions energy: -521.560 where: short stacking energy: -213.913 Base-Backbone interact. energy: -1.664 local terms energy: -241.964131 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -41.063 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -856.276198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.276198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.438887 (E_RNA) where: Base-Base interactions energy: -573.299 where: short stacking energy: -242.891 Base-Backbone interact. energy: -2.254 local terms energy: -281.885641 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -70.378 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -770.692794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.692794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.747614 (E_RNA) where: Base-Base interactions energy: -502.844 where: short stacking energy: -226.556 Base-Backbone interact. energy: -2.442 local terms energy: -266.461333 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -62.278 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -64.092 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -776.776998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.776998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.257923 (E_RNA) where: Base-Base interactions energy: -522.033 where: short stacking energy: -225.537 Base-Backbone interact. energy: -1.056 local terms energy: -254.168390 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -62.796 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: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -697.160213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.160213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.639775 (E_RNA) where: Base-Base interactions energy: -456.663 where: short stacking energy: -206.939 Base-Backbone interact. energy: -0.649 local terms energy: -243.328023 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -705.405640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.405640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.919511 (E_RNA) where: Base-Base interactions energy: -471.301 where: short stacking energy: -211.818 Base-Backbone interact. energy: 0.338 local terms energy: -237.956302 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -52.672 Dist. restrs. and SS energy: 3.514 (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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -550.069141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.069141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.580744 (E_RNA) where: Base-Base interactions energy: -354.986 where: short stacking energy: -159.135 Base-Backbone interact. energy: -1.297 local terms energy: -212.297630 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -59.085 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 18.512 (S_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: 11 Temperature: 1.350000 Total energy: -656.390304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.390304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.038780 (E_RNA) where: Base-Base interactions energy: -432.756 where: short stacking energy: -186.264 Base-Backbone interact. energy: -1.650 local terms energy: -223.633105 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -953.747766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.747766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.944940 (E_RNA) where: Base-Base interactions energy: -671.463 where: short stacking energy: -271.105 Base-Backbone interact. energy: -0.616 local terms energy: -289.865416 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -940.901296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.901296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.564310 (E_RNA) where: Base-Base interactions energy: -650.514 where: short stacking energy: -284.994 Base-Backbone interact. energy: 1.929 local terms energy: -293.980044 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -60.913 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -77.633 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -863.982038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.982038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.687375 (E_RNA) where: Base-Base interactions energy: -577.182 where: short stacking energy: -251.382 Base-Backbone interact. energy: 1.190 local terms energy: -289.695470 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -66.249 flat angles C4'-P-C4' energy: -61.260 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -792.395949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.395949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.785893 (E_RNA) where: Base-Base interactions energy: -540.164 where: short stacking energy: -221.801 Base-Backbone interact. energy: -3.120 local terms energy: -257.501784 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -64.856 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -844.861447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.861447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.413049 (E_RNA) where: Base-Base interactions energy: -576.699 where: short stacking energy: -261.188 Base-Backbone interact. energy: -1.582 local terms energy: -267.132475 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -66.665 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: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -772.475848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.475848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.037492 (E_RNA) where: Base-Base interactions energy: -516.147 where: short stacking energy: -220.505 Base-Backbone interact. energy: 0.672 local terms energy: -259.563024 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -64.237 Dist. restrs. and SS energy: 2.562 (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: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -735.996290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.996290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.413501 (E_RNA) where: Base-Base interactions energy: -478.434 where: short stacking energy: -213.883 Base-Backbone interact. energy: -2.980 local terms energy: -256.999320 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -642.993116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.993116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.961313 (E_RNA) where: Base-Base interactions energy: -453.706 where: short stacking energy: -183.086 Base-Backbone interact. energy: -1.073 local terms energy: -193.182572 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 4.968 (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: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -695.580957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.580957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.957744 (E_RNA) where: Base-Base interactions energy: -470.423 where: short stacking energy: -193.530 Base-Backbone interact. energy: 3.289 local terms energy: -229.823290 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -615.506624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.506624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.115475 (E_RNA) where: Base-Base interactions energy: -395.283 where: short stacking energy: -166.381 Base-Backbone interact. energy: 0.340 local terms energy: -228.172123 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -41.105 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -941.911759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.911759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.187324 (E_RNA) where: Base-Base interactions energy: -644.700 where: short stacking energy: -289.197 Base-Backbone interact. energy: -0.576 local terms energy: -304.911758 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -59.057 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -46.348 tors. eta vs tors. theta energy: -77.593 Dist. restrs. and SS energy: 8.276 (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: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -941.801655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.801655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.497463 (E_RNA) where: Base-Base interactions energy: -635.013 where: short stacking energy: -275.491 Base-Backbone interact. energy: -2.826 local terms energy: -306.658749 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -59.933 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -50.554 tors. eta vs tors. theta energy: -78.652 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -857.019635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.019635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.302151 (E_RNA) where: Base-Base interactions energy: -582.746 where: short stacking energy: -238.158 Base-Backbone interact. energy: -1.308 local terms energy: -275.247803 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -64.263 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -69.394 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -854.427340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.427340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.573056 (E_RNA) where: Base-Base interactions energy: -574.047 where: short stacking energy: -264.771 Base-Backbone interact. energy: -1.200 local terms energy: -279.325797 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -74.121 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -805.438815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.438815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.948778 (E_RNA) where: Base-Base interactions energy: -566.252 where: short stacking energy: -235.137 Base-Backbone interact. energy: -2.253 local terms energy: -241.443982 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -60.844 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -757.552098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.552098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.990127 (E_RNA) where: Base-Base interactions energy: -501.816 where: short stacking energy: -203.717 Base-Backbone interact. energy: -1.041 local terms energy: -257.133309 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: 2.438 (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: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -743.651449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.651449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.837779 (E_RNA) where: Base-Base interactions energy: -500.144 where: short stacking energy: -204.738 Base-Backbone interact. energy: -1.731 local terms energy: -241.963051 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -58.758 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -717.799509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.799509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.295720 (E_RNA) where: Base-Base interactions energy: -494.532 where: short stacking energy: -194.924 Base-Backbone interact. energy: -1.224 local terms energy: -222.539353 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -39.529 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: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -617.809504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.809504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.242948 (E_RNA) where: Base-Base interactions energy: -406.064 where: short stacking energy: -176.798 Base-Backbone interact. energy: 5.246 local terms energy: -229.424208 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 12.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -637.863052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.863052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.612022 (E_RNA) where: Base-Base interactions energy: -461.051 where: short stacking energy: -190.717 Base-Backbone interact. energy: -1.267 local terms energy: -181.293248 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -981.415936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.415936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.870042 (E_RNA) where: Base-Base interactions energy: -669.301 where: short stacking energy: -299.564 Base-Backbone interact. energy: 0.617 local terms energy: -315.186092 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -62.779 flat angles C4'-P-C4' energy: -70.278 flat angles P-C4'-P energy: -50.309 tors. eta vs tors. theta energy: -78.694 Dist. restrs. and SS energy: 2.454 (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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -932.670142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.670142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.948871 (E_RNA) where: Base-Base interactions energy: -646.833 where: short stacking energy: -261.701 Base-Backbone interact. energy: 0.122 local terms energy: -291.238372 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -63.492 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -72.454 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -895.917473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.917473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.539499 (E_RNA) where: Base-Base interactions energy: -604.945 where: short stacking energy: -274.793 Base-Backbone interact. energy: -2.124 local terms energy: -289.470734 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -76.442 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: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -824.589334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.589334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.707998 (E_RNA) where: Base-Base interactions energy: -542.705 where: short stacking energy: -233.104 Base-Backbone interact. energy: -0.852 local terms energy: -281.150776 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -49.579 tors. eta vs tors. theta energy: -69.885 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: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -807.965458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.965458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.834880 (E_RNA) where: Base-Base interactions energy: -562.505 where: short stacking energy: -240.999 Base-Backbone interact. energy: -0.317 local terms energy: -251.013059 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -786.388084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.388084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.515860 (E_RNA) where: Base-Base interactions energy: -538.686 where: short stacking energy: -217.578 Base-Backbone interact. energy: -0.432 local terms energy: -252.397747 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -58.908 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -748.390603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.390603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.251609 (E_RNA) where: Base-Base interactions energy: -510.776 where: short stacking energy: -228.893 Base-Backbone interact. energy: -0.388 local terms energy: -239.087397 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -57.993 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -713.021121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.021121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.533012 (E_RNA) where: Base-Base interactions energy: -464.461 where: short stacking energy: -190.962 Base-Backbone interact. energy: -1.573 local terms energy: -247.499285 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -50.286 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: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -630.188381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.188381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.984133 (E_RNA) where: Base-Base interactions energy: -421.645 where: short stacking energy: -182.337 Base-Backbone interact. energy: 1.039 local terms energy: -215.377946 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 5.796 (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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -611.178653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.178653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.534651 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -168.787 Base-Backbone interact. energy: -1.118 local terms energy: -206.168135 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 3.356 (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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -963.345150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.345150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.159711 (E_RNA) where: Base-Base interactions energy: -650.450 where: short stacking energy: -294.757 Base-Backbone interact. energy: 3.469 local terms energy: -318.179016 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -66.265 flat angles P-C4'-P energy: -52.376 tors. eta vs tors. theta energy: -85.589 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -927.083556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.083556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.001128 (E_RNA) where: Base-Base interactions energy: -633.622 where: short stacking energy: -279.379 Base-Backbone interact. energy: -2.826 local terms energy: -299.552363 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -61.940 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -73.459 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -888.653455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.653455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.959441 (E_RNA) where: Base-Base interactions energy: -597.555 where: short stacking energy: -268.416 Base-Backbone interact. energy: 3.794 local terms energy: -295.198078 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -76.553 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -826.076523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.076523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.058907 (E_RNA) where: Base-Base interactions energy: -575.736 where: short stacking energy: -234.899 Base-Backbone interact. energy: 1.255 local terms energy: -256.577964 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -57.522 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -796.924779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.924779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.223456 (E_RNA) where: Base-Base interactions energy: -546.046 where: short stacking energy: -232.802 Base-Backbone interact. energy: -0.809 local terms energy: -250.368437 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -62.382 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: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -797.914700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.914700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.069296 (E_RNA) where: Base-Base interactions energy: -558.524 where: short stacking energy: -225.699 Base-Backbone interact. energy: -0.173 local terms energy: -241.371849 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -749.069681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.069681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.191005 (E_RNA) where: Base-Base interactions energy: -506.295 where: short stacking energy: -229.303 Base-Backbone interact. energy: -2.778 local terms energy: -242.118190 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -728.483259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.483259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.224674 (E_RNA) where: Base-Base interactions energy: -496.994 where: short stacking energy: -207.762 Base-Backbone interact. energy: 0.233 local terms energy: -232.463322 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -48.563 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: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -605.127494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.127494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.426297 (E_RNA) where: Base-Base interactions energy: -388.834 where: short stacking energy: -168.097 Base-Backbone interact. energy: -2.976 local terms energy: -221.616034 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 8.299 (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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -595.345729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.345729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.047722 (E_RNA) where: Base-Base interactions energy: -402.892 where: short stacking energy: -149.387 Base-Backbone interact. energy: -1.242 local terms energy: -191.913427 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -972.716932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.716932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.194628 (E_RNA) where: Base-Base interactions energy: -681.456 where: short stacking energy: -286.661 Base-Backbone interact. energy: 0.677 local terms energy: -293.416000 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -65.225 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -78.439 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -936.793926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.793926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.905795 (E_RNA) where: Base-Base interactions energy: -659.626 where: short stacking energy: -274.770 Base-Backbone interact. energy: 0.612 local terms energy: -286.891941 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -79.467 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -887.834115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.834115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.451520 (E_RNA) where: Base-Base interactions energy: -593.323 where: short stacking energy: -262.668 Base-Backbone interact. energy: -0.403 local terms energy: -294.725295 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -65.931 flat angles P-C4'-P energy: -47.697 tors. eta vs tors. theta energy: -74.031 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -821.827588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.827588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.160913 (E_RNA) where: Base-Base interactions energy: -573.194 where: short stacking energy: -239.613 Base-Backbone interact. energy: 0.540 local terms energy: -253.507026 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: 4.333 (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: 16 Temperature: 1.100000 Total energy: -806.155534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.155534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.810180 (E_RNA) where: Base-Base interactions energy: -565.647 where: short stacking energy: -236.469 Base-Backbone interact. energy: -0.940 local terms energy: -241.223807 where: bonds (distance) C4'-P energy: -51.107 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -70.412 Dist. restrs. and SS energy: 1.655 (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: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -807.686236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.686236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.260936 (E_RNA) where: Base-Base interactions energy: -527.553 where: short stacking energy: -238.674 Base-Backbone interact. energy: -0.485 local terms energy: -280.222711 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -80.854 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: 16 Temperature: 1.200000 Total energy: -735.507976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.507976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.300860 (E_RNA) where: Base-Base interactions energy: -481.202 where: short stacking energy: -218.057 Base-Backbone interact. energy: -1.855 local terms energy: -254.243202 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -725.598647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.598647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.180440 (E_RNA) where: Base-Base interactions energy: -508.742 where: short stacking energy: -213.606 Base-Backbone interact. energy: -0.247 local terms energy: -217.191227 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -58.048 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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -635.205682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.205682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.833303 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -155.421 Base-Backbone interact. energy: -1.682 local terms energy: -215.048956 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -572.201454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.201454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.200351 (E_RNA) where: Base-Base interactions energy: -395.048 where: short stacking energy: -170.195 Base-Backbone interact. energy: -1.050 local terms energy: -187.102442 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 10.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -988.120383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.120383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.409731 (E_RNA) where: Base-Base interactions energy: -686.810 where: short stacking energy: -294.482 Base-Backbone interact. energy: 1.608 local terms energy: -306.208348 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -85.491 Dist. restrs. and SS energy: 3.289 (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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -897.035949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.035949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.864407 (E_RNA) where: Base-Base interactions energy: -594.986 where: short stacking energy: -266.433 Base-Backbone interact. energy: -0.523 local terms energy: -302.355117 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -67.862 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -77.415 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -913.045034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.045034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.108213 (E_RNA) where: Base-Base interactions energy: -638.029 where: short stacking energy: -268.468 Base-Backbone interact. energy: -1.859 local terms energy: -285.220336 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -79.794 Dist. restrs. and SS energy: 12.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -871.288153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.288153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.660374 (E_RNA) where: Base-Base interactions energy: -587.629 where: short stacking energy: -254.880 Base-Backbone interact. energy: -2.060 local terms energy: -283.971439 where: bonds (distance) C4'-P energy: -61.649 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -65.793 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -67.763 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -793.599839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.599839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.711331 (E_RNA) where: Base-Base interactions energy: -530.834 where: short stacking energy: -244.000 Base-Backbone interact. energy: -0.189 local terms energy: -273.687982 where: bonds (distance) C4'-P energy: -58.114 bonds (distance) P-C4' energy: -58.190 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 11.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -808.046782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.046782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.371286 (E_RNA) where: Base-Base interactions energy: -543.104 where: short stacking energy: -247.905 Base-Backbone interact. energy: -0.754 local terms energy: -264.513718 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -70.606 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -769.211126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.211126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.200857 (E_RNA) where: Base-Base interactions energy: -524.287 where: short stacking energy: -221.211 Base-Backbone interact. energy: -0.794 local terms energy: -245.119772 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -58.924 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -63.188 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -765.572176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.572176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.470834 (E_RNA) where: Base-Base interactions energy: -532.189 where: short stacking energy: -236.581 Base-Backbone interact. energy: -0.928 local terms energy: -233.353454 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -60.622 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -673.416589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.416589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.363352 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -202.614 Base-Backbone interact. energy: -0.701 local terms energy: -238.109669 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -602.782169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.782169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.726728 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -163.016 Base-Backbone interact. energy: 3.179 local terms energy: -177.384573 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -991.204432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.204432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.873572 (E_RNA) where: Base-Base interactions energy: -674.821 where: short stacking energy: -284.566 Base-Backbone interact. energy: -0.699 local terms energy: -317.354204 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -60.799 flat angles C4'-P-C4' energy: -71.869 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -87.565 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -885.659567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.659567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.945158 (E_RNA) where: Base-Base interactions energy: -590.470 where: short stacking energy: -267.566 Base-Backbone interact. energy: -0.660 local terms energy: -294.815018 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -74.006 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -929.029473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.029473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.237349 (E_RNA) where: Base-Base interactions energy: -646.920 where: short stacking energy: -279.209 Base-Backbone interact. energy: -0.999 local terms energy: -291.318385 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -85.764 Dist. restrs. and SS energy: 10.208 (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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -844.785704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.785704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.437591 (E_RNA) where: Base-Base interactions energy: -582.145 where: short stacking energy: -279.782 Base-Backbone interact. energy: 0.356 local terms energy: -264.647834 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -75.278 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -809.025217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.025217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.625451 (E_RNA) where: Base-Base interactions energy: -540.630 where: short stacking energy: -241.987 Base-Backbone interact. energy: 0.995 local terms energy: -269.990590 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -70.310 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -754.444537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.444537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.219384 (E_RNA) where: Base-Base interactions energy: -520.847 where: short stacking energy: -206.416 Base-Backbone interact. energy: -1.357 local terms energy: -243.015573 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 10.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -801.103136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.103136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.689120 (E_RNA) where: Base-Base interactions energy: -554.562 where: short stacking energy: -244.030 Base-Backbone interact. energy: 1.179 local terms energy: -248.305884 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -63.846 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -751.809872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.809872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.562342 (E_RNA) where: Base-Base interactions energy: -517.075 where: short stacking energy: -233.002 Base-Backbone interact. energy: -0.874 local terms energy: -234.613343 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -621.433089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.433089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.543443 (E_RNA) where: Base-Base interactions energy: -411.697 where: short stacking energy: -178.784 Base-Backbone interact. energy: 6.510 local terms energy: -219.356695 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 3.110 (S_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: 18 Temperature: 1.350000 Total energy: -615.631230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.631230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.167256 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -181.361 Base-Backbone interact. energy: -0.316 local terms energy: -198.475506 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -997.053049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.053049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.262057 (E_RNA) where: Base-Base interactions energy: -691.308 where: short stacking energy: -303.553 Base-Backbone interact. energy: 0.005 local terms energy: -307.958648 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -61.740 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -90.096 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -904.348192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.348192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.918479 (E_RNA) where: Base-Base interactions energy: -601.958 where: short stacking energy: -269.014 Base-Backbone interact. energy: 0.714 local terms energy: -303.675079 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -57.648 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -72.499 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: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -924.448757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.448757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.308635 (E_RNA) where: Base-Base interactions energy: -637.522 where: short stacking energy: -263.187 Base-Backbone interact. energy: -0.320 local terms energy: -297.466973 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -57.571 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -76.681 Dist. restrs. and SS energy: 10.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -843.562753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.562753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.791704 (E_RNA) where: Base-Base interactions energy: -559.624 where: short stacking energy: -253.876 Base-Backbone interact. energy: 0.392 local terms energy: -284.560071 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -68.041 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: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -825.178709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.178709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.727147 (E_RNA) where: Base-Base interactions energy: -547.948 where: short stacking energy: -248.410 Base-Backbone interact. energy: -2.048 local terms energy: -275.731352 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -73.688 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -836.765670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.765670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.921188 (E_RNA) where: Base-Base interactions energy: -569.123 where: short stacking energy: -244.801 Base-Backbone interact. energy: 0.176 local terms energy: -267.974226 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -69.574 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: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -784.219339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.219339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.177938 (E_RNA) where: Base-Base interactions energy: -553.784 where: short stacking energy: -227.980 Base-Backbone interact. energy: -0.648 local terms energy: -237.746032 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -54.502 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -743.265415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.265415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.235033 (E_RNA) where: Base-Base interactions energy: -491.800 where: short stacking energy: -222.090 Base-Backbone interact. energy: -1.473 local terms energy: -250.962518 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -58.676 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -612.845469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.845469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.891608 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.599 local terms energy: -208.092951 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -660.789238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.789238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.095135 (E_RNA) where: Base-Base interactions energy: -467.074 where: short stacking energy: -172.068 Base-Backbone interact. energy: -1.381 local terms energy: -194.640326 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1001.702545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.702545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.260877 (E_RNA) where: Base-Base interactions energy: -685.506 where: short stacking energy: -305.906 Base-Backbone interact. energy: -0.690 local terms energy: -318.064438 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -89.537 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -908.782642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.782642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.323325 (E_RNA) where: Base-Base interactions energy: -621.368 where: short stacking energy: -278.296 Base-Backbone interact. energy: -0.706 local terms energy: -287.249014 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -77.829 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -916.712604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.712604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.800657 (E_RNA) where: Base-Base interactions energy: -629.093 where: short stacking energy: -274.447 Base-Backbone interact. energy: -1.086 local terms energy: -295.621776 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -56.917 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -81.240 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -835.015581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.015581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.552238 (E_RNA) where: Base-Base interactions energy: -548.712 where: short stacking energy: -251.646 Base-Backbone interact. energy: -0.722 local terms energy: -286.118317 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -63.888 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -76.877 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -845.552189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.552189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.202534 (E_RNA) where: Base-Base interactions energy: -563.763 where: short stacking energy: -247.490 Base-Backbone interact. energy: 0.106 local terms energy: -282.545915 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -78.023 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -828.638509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.638509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.884456 (E_RNA) where: Base-Base interactions energy: -540.464 where: short stacking energy: -239.877 Base-Backbone interact. energy: -1.500 local terms energy: -286.921070 where: bonds (distance) C4'-P energy: -59.556 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -61.763 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -61.496 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -774.358191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.358191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.456677 (E_RNA) where: Base-Base interactions energy: -534.834 where: short stacking energy: -220.441 Base-Backbone interact. energy: -0.907 local terms energy: -246.715555 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -60.097 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -733.489396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.489396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.451231 (E_RNA) where: Base-Base interactions energy: -491.540 where: short stacking energy: -225.740 Base-Backbone interact. energy: 0.539 local terms energy: -243.450178 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -660.897666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.897666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.822533 (E_RNA) where: Base-Base interactions energy: -454.054 where: short stacking energy: -174.957 Base-Backbone interact. energy: -1.174 local terms energy: -208.594895 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -619.953166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.953166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.205879 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -165.711 Base-Backbone interact. energy: 0.910 local terms energy: -196.104760 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1021.724148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.724148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.070041 (E_RNA) where: Base-Base interactions energy: -713.062 where: short stacking energy: -298.153 Base-Backbone interact. energy: -4.619 local terms energy: -306.388806 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -65.491 flat angles P-C4'-P energy: -48.281 tors. eta vs tors. theta energy: -86.826 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -979.214288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.214288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.024318 (E_RNA) where: Base-Base interactions energy: -681.432 where: short stacking energy: -293.924 Base-Backbone interact. energy: -1.418 local terms energy: -304.174333 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -62.155 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -44.650 tors. eta vs tors. theta energy: -80.121 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -895.878696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.878696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.241925 (E_RNA) where: Base-Base interactions energy: -601.092 where: short stacking energy: -265.618 Base-Backbone interact. energy: -1.242 local terms energy: -293.907418 where: bonds (distance) C4'-P energy: -61.896 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -66.802 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -70.448 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: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -837.471278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.471278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.862374 (E_RNA) where: Base-Base interactions energy: -562.410 where: short stacking energy: -261.156 Base-Backbone interact. energy: -0.517 local terms energy: -274.935891 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -64.620 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -71.563 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -864.277334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.277334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.604841 (E_RNA) where: Base-Base interactions energy: -581.249 where: short stacking energy: -261.677 Base-Backbone interact. energy: -1.653 local terms energy: -281.703421 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -76.998 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: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -823.781383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.781383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.330409 (E_RNA) where: Base-Base interactions energy: -548.428 where: short stacking energy: -237.971 Base-Backbone interact. energy: -1.262 local terms energy: -274.640312 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -60.196 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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -799.267869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.267869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.122108 (E_RNA) where: Base-Base interactions energy: -556.164 where: short stacking energy: -236.779 Base-Backbone interact. energy: -0.763 local terms energy: -245.195844 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -68.845 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -722.470502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.470502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.674678 (E_RNA) where: Base-Base interactions energy: -489.055 where: short stacking energy: -205.929 Base-Backbone interact. energy: -0.889 local terms energy: -234.731246 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 2.204 (S_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: 21 Temperature: 1.300000 Total energy: -671.712627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.712627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.885119 (E_RNA) where: Base-Base interactions energy: -462.828 where: short stacking energy: -189.359 Base-Backbone interact. energy: -1.386 local terms energy: -212.670973 where: bonds (distance) C4'-P energy: -55.340 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -598.019071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.019071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.852692 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -165.255 Base-Backbone interact. energy: -1.981 local terms energy: -205.471093 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 6.834 (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: 22 Temperature: 0.900000 Total energy: -1005.009756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.009756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.564855 (E_RNA) where: Base-Base interactions energy: -692.222 where: short stacking energy: -297.591 Base-Backbone interact. energy: -2.035 local terms energy: -313.307482 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -48.513 tors. eta vs tors. theta energy: -89.024 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -949.920299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.920299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.113931 (E_RNA) where: Base-Base interactions energy: -658.947 where: short stacking energy: -269.162 Base-Backbone interact. energy: -0.243 local terms energy: -300.924040 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -61.071 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -79.002 Dist. restrs. and SS energy: 10.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -887.904521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.904521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.313085 (E_RNA) where: Base-Base interactions energy: -616.714 where: short stacking energy: -264.287 Base-Backbone interact. energy: -1.021 local terms energy: -270.578102 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -74.766 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: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -849.125417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.125417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.305166 (E_RNA) where: Base-Base interactions energy: -573.586 where: short stacking energy: -253.670 Base-Backbone interact. energy: -1.558 local terms energy: -274.161258 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -70.335 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: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -850.779511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.779511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.118752 (E_RNA) where: Base-Base interactions energy: -572.309 where: short stacking energy: -278.716 Base-Backbone interact. energy: 0.707 local terms energy: -279.517222 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -78.867 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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -817.429622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.429622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.957640 (E_RNA) where: Base-Base interactions energy: -548.247 where: short stacking energy: -247.304 Base-Backbone interact. energy: 1.511 local terms energy: -271.221469 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -55.347 flat angles C4'-P-C4' energy: -59.971 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -59.195 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -833.554168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.554168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.412565 (E_RNA) where: Base-Base interactions energy: -594.901 where: short stacking energy: -245.720 Base-Backbone interact. energy: -1.876 local terms energy: -237.635719 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -68.701 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -57.444 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: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -718.388229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.388229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.329680 (E_RNA) where: Base-Base interactions energy: -480.047 where: short stacking energy: -214.724 Base-Backbone interact. energy: -1.388 local terms energy: -239.895144 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -57.386 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -740.442909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.442909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.830406 (E_RNA) where: Base-Base interactions energy: -495.767 where: short stacking energy: -197.879 Base-Backbone interact. energy: -1.752 local terms energy: -243.311871 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -60.419 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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -599.104721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.104721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.867814 (E_RNA) where: Base-Base interactions energy: -422.359 where: short stacking energy: -176.937 Base-Backbone interact. energy: 1.255 local terms energy: -187.763495 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1002.280260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.280260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.334362 (E_RNA) where: Base-Base interactions energy: -690.008 where: short stacking energy: -293.724 Base-Backbone interact. energy: -0.233 local terms energy: -314.092695 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -67.119 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -94.133 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -943.761405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.761405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.841599 (E_RNA) where: Base-Base interactions energy: -664.422 where: short stacking energy: -276.584 Base-Backbone interact. energy: -1.598 local terms energy: -287.821877 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -72.401 Dist. restrs. and SS energy: 10.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -905.895403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.895403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.234433 (E_RNA) where: Base-Base interactions energy: -611.089 where: short stacking energy: -276.826 Base-Backbone interact. energy: 1.579 local terms energy: -296.724401 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -81.183 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -876.058829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.058829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.311394 (E_RNA) where: Base-Base interactions energy: -590.017 where: short stacking energy: -272.288 Base-Backbone interact. energy: -1.887 local terms energy: -284.407775 where: bonds (distance) C4'-P energy: -57.920 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -61.583 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -78.549 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -825.708451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.708451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.279797 (E_RNA) where: Base-Base interactions energy: -549.166 where: short stacking energy: -245.521 Base-Backbone interact. energy: 0.356 local terms energy: -277.470215 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -67.707 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -73.144 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -852.634379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.634379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.660775 (E_RNA) where: Base-Base interactions energy: -599.863 where: short stacking energy: -253.694 Base-Backbone interact. energy: 1.766 local terms energy: -255.564122 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -68.313 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -61.575 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -795.708018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.708018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.182971 (E_RNA) where: Base-Base interactions energy: -544.287 where: short stacking energy: -229.362 Base-Backbone interact. energy: -1.284 local terms energy: -250.612121 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -63.269 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: 23 Temperature: 1.250000 Total energy: -743.923378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.923378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.061060 (E_RNA) where: Base-Base interactions energy: -515.616 where: short stacking energy: -223.992 Base-Backbone interact. energy: 1.154 local terms energy: -231.599604 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -708.606604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.606604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.380182 (E_RNA) where: Base-Base interactions energy: -494.833 where: short stacking energy: -196.720 Base-Backbone interact. energy: -1.376 local terms energy: -213.171316 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -620.264991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.264991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.141263 (E_RNA) where: Base-Base interactions energy: -422.556 where: short stacking energy: -184.489 Base-Backbone interact. energy: -0.772 local terms energy: -203.812480 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1006.088184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.088184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.335465 (E_RNA) where: Base-Base interactions energy: -701.839 where: short stacking energy: -295.033 Base-Backbone interact. energy: -1.864 local terms energy: -304.632896 where: bonds (distance) C4'-P energy: -62.005 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -88.032 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -960.987161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.987161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.091505 (E_RNA) where: Base-Base interactions energy: -667.948 where: short stacking energy: -269.068 Base-Backbone interact. energy: -0.049 local terms energy: -300.094646 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -67.414 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -78.698 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -897.425337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.425337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.696250 (E_RNA) where: Base-Base interactions energy: -617.443 where: short stacking energy: -282.033 Base-Backbone interact. energy: -3.020 local terms energy: -277.233286 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -80.271 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -866.927053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.927053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.365721 (E_RNA) where: Base-Base interactions energy: -579.783 where: short stacking energy: -273.012 Base-Backbone interact. energy: -0.216 local terms energy: -287.367423 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -63.915 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -79.866 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -882.874089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.874089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.531665 (E_RNA) where: Base-Base interactions energy: -604.121 where: short stacking energy: -259.728 Base-Backbone interact. energy: -1.106 local terms energy: -278.304486 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -73.365 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -822.485516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.485516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.917115 (E_RNA) where: Base-Base interactions energy: -569.264 where: short stacking energy: -238.580 Base-Backbone interact. energy: 0.885 local terms energy: -254.538134 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -777.195078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.195078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.635332 (E_RNA) where: Base-Base interactions energy: -525.000 where: short stacking energy: -237.387 Base-Backbone interact. energy: -0.607 local terms energy: -253.028546 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -796.824205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.824205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.045167 (E_RNA) where: Base-Base interactions energy: -542.005 where: short stacking energy: -251.048 Base-Backbone interact. energy: -0.871 local terms energy: -254.169221 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -69.756 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: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -701.553051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.553051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.321581 (E_RNA) where: Base-Base interactions energy: -482.913 where: short stacking energy: -202.910 Base-Backbone interact. energy: -0.527 local terms energy: -219.881360 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -626.237959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.237959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.775354 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.053 local terms energy: -198.800481 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1010.515821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.515821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.318215 (E_RNA) where: Base-Base interactions energy: -697.087 where: short stacking energy: -297.153 Base-Backbone interact. energy: -1.421 local terms energy: -314.810775 where: bonds (distance) C4'-P energy: -57.512 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -67.944 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -90.225 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -925.851955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.851955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.232550 (E_RNA) where: Base-Base interactions energy: -636.410 where: short stacking energy: -266.711 Base-Backbone interact. energy: -0.156 local terms energy: -293.666112 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -66.769 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -879.559419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.559419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.169999 (E_RNA) where: Base-Base interactions energy: -606.438 where: short stacking energy: -267.830 Base-Backbone interact. energy: -0.868 local terms energy: -272.863493 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -64.562 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -70.722 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -919.103186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.103186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.685769 (E_RNA) where: Base-Base interactions energy: -639.054 where: short stacking energy: -257.182 Base-Backbone interact. energy: -2.052 local terms energy: -278.580029 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -69.314 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -847.912585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.912585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.427454 (E_RNA) where: Base-Base interactions energy: -568.779 where: short stacking energy: -256.891 Base-Backbone interact. energy: 0.170 local terms energy: -279.818464 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -74.980 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -819.106701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.106701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.941313 (E_RNA) where: Base-Base interactions energy: -573.342 where: short stacking energy: -239.795 Base-Backbone interact. energy: -1.586 local terms energy: -245.013417 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -62.027 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -789.655540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.655540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.870592 (E_RNA) where: Base-Base interactions energy: -526.319 where: short stacking energy: -233.784 Base-Backbone interact. energy: 0.150 local terms energy: -265.701281 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -57.469 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -782.746182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.746182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.750265 (E_RNA) where: Base-Base interactions energy: -526.878 where: short stacking energy: -217.702 Base-Backbone interact. energy: 0.620 local terms energy: -257.492260 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -62.926 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: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -713.718160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.718160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.914064 (E_RNA) where: Base-Base interactions energy: -499.677 where: short stacking energy: -214.597 Base-Backbone interact. energy: -1.194 local terms energy: -215.042945 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -593.528118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.528118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.466387 (E_RNA) where: Base-Base interactions energy: -388.384 where: short stacking energy: -166.694 Base-Backbone interact. energy: -2.531 local terms energy: -204.551941 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1012.326281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.326281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.622425 (E_RNA) where: Base-Base interactions energy: -702.817 where: short stacking energy: -281.006 Base-Backbone interact. energy: -1.781 local terms energy: -310.024344 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -63.849 flat angles P-C4'-P energy: -51.391 tors. eta vs tors. theta energy: -86.173 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -936.962209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.962209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.479525 (E_RNA) where: Base-Base interactions energy: -647.173 where: short stacking energy: -263.374 Base-Backbone interact. energy: -0.911 local terms energy: -290.395655 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -69.979 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -931.538329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.538329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.270613 (E_RNA) where: Base-Base interactions energy: -648.003 where: short stacking energy: -267.456 Base-Backbone interact. energy: -0.649 local terms energy: -283.618885 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -75.993 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -859.399924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.399924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.949339 (E_RNA) where: Base-Base interactions energy: -574.676 where: short stacking energy: -263.288 Base-Backbone interact. energy: -0.288 local terms energy: -284.985598 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -63.107 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -75.263 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -834.473431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.473431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.768619 (E_RNA) where: Base-Base interactions energy: -570.975 where: short stacking energy: -252.222 Base-Backbone interact. energy: 0.434 local terms energy: -264.227425 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -71.009 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: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -822.964650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.964650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.106339 (E_RNA) where: Base-Base interactions energy: -560.660 where: short stacking energy: -226.694 Base-Backbone interact. energy: -3.538 local terms energy: -260.908741 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -47.941 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -757.578512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.578512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.550218 (E_RNA) where: Base-Base interactions energy: -528.742 where: short stacking energy: -242.519 Base-Backbone interact. energy: -0.631 local terms energy: -231.176999 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -788.300233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.300233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.892146 (E_RNA) where: Base-Base interactions energy: -545.524 where: short stacking energy: -246.052 Base-Backbone interact. energy: -0.265 local terms energy: -243.102824 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -73.117 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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -689.599965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.599965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.193008 (E_RNA) where: Base-Base interactions energy: -462.038 where: short stacking energy: -199.877 Base-Backbone interact. energy: -1.558 local terms energy: -228.596743 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -590.691666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214785 (E_RNA) where: Base-Base interactions energy: -377.800 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.679 local terms energy: -218.736098 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1020.297094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.297094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.687584 (E_RNA) where: Base-Base interactions energy: -700.652 where: short stacking energy: -299.109 Base-Backbone interact. energy: -3.781 local terms energy: -318.254431 where: bonds (distance) C4'-P energy: -58.697 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -94.183 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -946.318136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.318136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.251447 (E_RNA) where: Base-Base interactions energy: -642.958 where: short stacking energy: -278.245 Base-Backbone interact. energy: -1.819 local terms energy: -305.474531 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -58.644 flat angles C4'-P-C4' energy: -71.395 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -79.552 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -919.543399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.543399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.077901 (E_RNA) where: Base-Base interactions energy: -642.601 where: short stacking energy: -263.013 Base-Backbone interact. energy: -1.422 local terms energy: -276.055215 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -71.521 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -875.553519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.553519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.893584 (E_RNA) where: Base-Base interactions energy: -617.219 where: short stacking energy: -273.492 Base-Backbone interact. energy: -0.902 local terms energy: -258.772455 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -68.307 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -842.037515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.037515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.385366 (E_RNA) where: Base-Base interactions energy: -565.259 where: short stacking energy: -253.934 Base-Backbone interact. energy: -0.549 local terms energy: -276.577270 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -69.507 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -809.847146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.847146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.513067 (E_RNA) where: Base-Base interactions energy: -540.421 where: short stacking energy: -239.708 Base-Backbone interact. energy: -0.552 local terms energy: -271.540232 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -70.185 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -728.723759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.723759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.751783 (E_RNA) where: Base-Base interactions energy: -482.466 where: short stacking energy: -207.382 Base-Backbone interact. energy: -0.756 local terms energy: -246.529153 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: 1.028 (S_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: -733.457282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.457282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.693852 (E_RNA) where: Base-Base interactions energy: -495.230 where: short stacking energy: -208.156 Base-Backbone interact. energy: -0.265 local terms energy: -240.199399 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -59.057 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -58.803 Dist. restrs. and SS energy: 2.237 (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: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -769.114480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.114480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.292224 (E_RNA) where: Base-Base interactions energy: -524.481 where: short stacking energy: -232.834 Base-Backbone interact. energy: -0.165 local terms energy: -245.646035 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -581.785306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.468275 (E_RNA) where: Base-Base interactions energy: -401.155 where: short stacking energy: -182.932 Base-Backbone interact. energy: 1.347 local terms energy: -187.659898 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1016.798480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.798480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.768160 (E_RNA) where: Base-Base interactions energy: -709.311 where: short stacking energy: -298.408 Base-Backbone interact. energy: -0.640 local terms energy: -308.817279 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -62.309 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -88.564 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -944.435770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.435770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.379809 (E_RNA) where: Base-Base interactions energy: -651.326 where: short stacking energy: -283.821 Base-Backbone interact. energy: -0.644 local terms energy: -295.409632 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -64.869 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -76.607 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -926.671222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.671222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.455882 (E_RNA) where: Base-Base interactions energy: -618.108 where: short stacking energy: -271.245 Base-Backbone interact. energy: -1.170 local terms energy: -308.178073 where: bonds (distance) C4'-P energy: -57.803 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -65.533 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -81.085 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: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -879.114989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.114989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.760263 (E_RNA) where: Base-Base interactions energy: -607.024 where: short stacking energy: -262.437 Base-Backbone interact. energy: -0.671 local terms energy: -272.065525 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -73.457 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -831.594581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.594581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.525843 (E_RNA) where: Base-Base interactions energy: -578.504 where: short stacking energy: -243.041 Base-Backbone interact. energy: -0.474 local terms energy: -254.547873 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -66.679 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -809.496339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.496339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.978678 (E_RNA) where: Base-Base interactions energy: -550.637 where: short stacking energy: -253.861 Base-Backbone interact. energy: -0.272 local terms energy: -259.069641 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -66.144 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: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -762.403220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.403220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.725460 (E_RNA) where: Base-Base interactions energy: -522.480 where: short stacking energy: -205.063 Base-Backbone interact. energy: 2.952 local terms energy: -245.197790 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -58.249 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -746.063390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.063390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.469930 (E_RNA) where: Base-Base interactions energy: -509.668 where: short stacking energy: -223.729 Base-Backbone interact. energy: 0.341 local terms energy: -238.143274 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -747.263758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.263758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.336861 (E_RNA) where: Base-Base interactions energy: -492.267 where: short stacking energy: -214.830 Base-Backbone interact. energy: -1.730 local terms energy: -255.340266 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -62.570 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -632.322574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.322574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.940905 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.186 local terms energy: -208.413887 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1017.002474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.002474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.697793 (E_RNA) where: Base-Base interactions energy: -698.832 where: short stacking energy: -293.477 Base-Backbone interact. energy: -2.140 local terms energy: -317.726568 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -67.542 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -91.688 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -940.318683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.318683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.822183 (E_RNA) where: Base-Base interactions energy: -659.639 where: short stacking energy: -277.062 Base-Backbone interact. energy: -2.116 local terms energy: -279.066982 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -60.710 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -68.525 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: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -908.604425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.604425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.710113 (E_RNA) where: Base-Base interactions energy: -634.254 where: short stacking energy: -269.464 Base-Backbone interact. energy: -2.012 local terms energy: -277.444555 where: bonds (distance) C4'-P energy: -55.881 bonds (distance) P-C4' energy: -59.636 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -74.552 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -871.672798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.672798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.603211 (E_RNA) where: Base-Base interactions energy: -586.636 where: short stacking energy: -254.497 Base-Backbone interact. energy: -0.703 local terms energy: -285.264047 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -60.993 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -40.972 tors. eta vs tors. theta energy: -73.692 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: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -821.797465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.797465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.862744 (E_RNA) where: Base-Base interactions energy: -546.617 where: short stacking energy: -241.054 Base-Backbone interact. energy: -0.890 local terms energy: -276.355782 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -69.710 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -809.053505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.053505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.553414 (E_RNA) where: Base-Base interactions energy: -532.515 where: short stacking energy: -238.892 Base-Backbone interact. energy: -0.405 local terms energy: -280.633316 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -63.319 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -68.231 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -764.175237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.175237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.277181 (E_RNA) where: Base-Base interactions energy: -524.255 where: short stacking energy: -229.356 Base-Backbone interact. energy: -1.395 local terms energy: -240.626583 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -750.966720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.966720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.390947 (E_RNA) where: Base-Base interactions energy: -507.727 where: short stacking energy: -210.787 Base-Backbone interact. energy: -1.958 local terms energy: -243.706123 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -744.495367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.495367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.668873 (E_RNA) where: Base-Base interactions energy: -514.790 where: short stacking energy: -208.534 Base-Backbone interact. energy: -2.681 local terms energy: -229.197911 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -655.371653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.371653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.515549 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -200.505 Base-Backbone interact. energy: -0.421 local terms energy: -216.429673 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1011.247528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.247528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.215017 (E_RNA) where: Base-Base interactions energy: -706.971 where: short stacking energy: -299.449 Base-Backbone interact. energy: -0.580 local terms energy: -305.664577 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -66.851 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -90.289 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -934.997036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.997036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.225443 (E_RNA) where: Base-Base interactions energy: -646.548 where: short stacking energy: -266.818 Base-Backbone interact. energy: -1.620 local terms energy: -287.057313 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -62.075 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -75.987 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -908.282941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.282941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.433012 (E_RNA) where: Base-Base interactions energy: -630.480 where: short stacking energy: -273.041 Base-Backbone interact. energy: -1.237 local terms energy: -280.716373 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -76.403 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -860.521540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.521540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.727884 (E_RNA) where: Base-Base interactions energy: -584.343 where: short stacking energy: -255.796 Base-Backbone interact. energy: -1.651 local terms energy: -274.733937 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -79.645 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -837.836727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.836727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.817906 (E_RNA) where: Base-Base interactions energy: -572.086 where: short stacking energy: -257.247 Base-Backbone interact. energy: -1.608 local terms energy: -266.123447 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -67.559 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -809.826648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.826648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.969188 (E_RNA) where: Base-Base interactions energy: -546.792 where: short stacking energy: -215.893 Base-Backbone interact. energy: 0.257 local terms energy: -268.434269 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -60.911 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -774.447333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.447333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.236705 (E_RNA) where: Base-Base interactions energy: -531.091 where: short stacking energy: -215.467 Base-Backbone interact. energy: -1.053 local terms energy: -245.092410 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -734.158554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.158554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.709295 (E_RNA) where: Base-Base interactions energy: -509.288 where: short stacking energy: -200.988 Base-Backbone interact. energy: -1.129 local terms energy: -225.292254 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -685.238128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.238128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.868502 (E_RNA) where: Base-Base interactions energy: -477.572 where: short stacking energy: -197.723 Base-Backbone interact. energy: -2.066 local terms energy: -206.230145 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -684.308119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.308119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.829158 (E_RNA) where: Base-Base interactions energy: -488.704 where: short stacking energy: -202.619 Base-Backbone interact. energy: -0.316 local terms energy: -195.809493 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1022.015172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.015172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.887283 (E_RNA) where: Base-Base interactions energy: -711.244 where: short stacking energy: -303.421 Base-Backbone interact. energy: 0.583 local terms energy: -313.226345 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -67.561 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -87.269 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -930.087228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.087228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.536913 (E_RNA) where: Base-Base interactions energy: -639.056 where: short stacking energy: -268.464 Base-Backbone interact. energy: -1.311 local terms energy: -291.170421 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -65.530 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -74.342 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -930.913203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.913203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.968882 (E_RNA) where: Base-Base interactions energy: -635.083 where: short stacking energy: -248.417 Base-Backbone interact. energy: -1.105 local terms energy: -296.780779 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -63.188 flat angles C4'-P-C4' energy: -65.103 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -76.931 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -859.193432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.193432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.478082 (E_RNA) where: Base-Base interactions energy: -591.638 where: short stacking energy: -259.714 Base-Backbone interact. energy: -1.499 local terms energy: -268.341424 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -834.255668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.255668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.028899 (E_RNA) where: Base-Base interactions energy: -564.976 where: short stacking energy: -238.670 Base-Backbone interact. energy: 0.112 local terms energy: -270.164850 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -69.773 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: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -807.341766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.341766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.807556 (E_RNA) where: Base-Base interactions energy: -547.889 where: short stacking energy: -243.826 Base-Backbone interact. energy: -0.267 local terms energy: -260.651326 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -81.597 Dist. restrs. and SS energy: 1.466 (S_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: 31 Temperature: 1.200000 Total energy: -770.432498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.432498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.996444 (E_RNA) where: Base-Base interactions energy: -525.836 where: short stacking energy: -227.966 Base-Backbone interact. energy: -0.814 local terms energy: -246.346898 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -669.337650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.337650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.672705 (E_RNA) where: Base-Base interactions energy: -460.625 where: short stacking energy: -203.401 Base-Backbone interact. energy: 2.494 local terms energy: -211.542321 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -735.295347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.295347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.182208 (E_RNA) where: Base-Base interactions energy: -516.154 where: short stacking energy: -216.566 Base-Backbone interact. energy: -1.623 local terms energy: -222.405946 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -636.685179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.685179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.185120 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -178.140 Base-Backbone interact. energy: 0.332 local terms energy: -211.538203 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1018.635234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.635234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.434032 (E_RNA) where: Base-Base interactions energy: -709.075 where: short stacking energy: -291.377 Base-Backbone interact. energy: -1.455 local terms energy: -309.904682 where: bonds (distance) C4'-P energy: -56.782 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -67.356 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -79.244 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -950.190338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.190338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.419314 (E_RNA) where: Base-Base interactions energy: -657.824 where: short stacking energy: -282.818 Base-Backbone interact. energy: -0.685 local terms energy: -291.909804 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -78.947 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -922.169484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.169484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.538604 (E_RNA) where: Base-Base interactions energy: -629.958 where: short stacking energy: -270.747 Base-Backbone interact. energy: -1.621 local terms energy: -293.959604 where: bonds (distance) C4'-P energy: -60.830 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -77.706 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -872.316621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.316621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.270885 (E_RNA) where: Base-Base interactions energy: -606.256 where: short stacking energy: -273.931 Base-Backbone interact. energy: -0.910 local terms energy: -271.105508 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -81.085 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -826.707463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.707463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.908008 (E_RNA) where: Base-Base interactions energy: -596.876 where: short stacking energy: -254.832 Base-Backbone interact. energy: 2.606 local terms energy: -232.637773 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -61.810 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: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -786.769819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.769819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.090766 (E_RNA) where: Base-Base interactions energy: -541.383 where: short stacking energy: -236.225 Base-Backbone interact. energy: -0.474 local terms energy: -247.233745 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -66.762 Dist. restrs. and SS energy: 2.321 (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: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -734.326555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.326555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.462920 (E_RNA) where: Base-Base interactions energy: -504.602 where: short stacking energy: -216.331 Base-Backbone interact. energy: 1.161 local terms energy: -233.021851 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -731.360640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.360640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.711853 (E_RNA) where: Base-Base interactions energy: -491.818 where: short stacking energy: -209.571 Base-Backbone interact. energy: 0.445 local terms energy: -242.338968 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -62.177 Dist. restrs. and SS energy: 2.351 (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: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -726.358544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.358544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.122554 (E_RNA) where: Base-Base interactions energy: -498.881 where: short stacking energy: -206.011 Base-Backbone interact. energy: -1.018 local terms energy: -231.223979 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -620.753544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.753544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.707111 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -200.989 Base-Backbone interact. energy: -0.786 local terms energy: -190.682252 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 8.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1013.910995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.910995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.748923 (E_RNA) where: Base-Base interactions energy: -699.592 where: short stacking energy: -291.401 Base-Backbone interact. energy: -2.839 local terms energy: -313.317937 where: bonds (distance) C4'-P energy: -59.550 bonds (distance) P-C4' energy: -61.323 flat angles C4'-P-C4' energy: -64.737 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -85.616 Dist. restrs. and SS energy: 1.838 (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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -955.925105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.925105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.220373 (E_RNA) where: Base-Base interactions energy: -664.944 where: short stacking energy: -281.507 Base-Backbone interact. energy: -0.545 local terms energy: -290.731555 where: bonds (distance) C4'-P energy: -62.147 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -75.235 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -924.054643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.054643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.195097 (E_RNA) where: Base-Base interactions energy: -650.050 where: short stacking energy: -280.649 Base-Backbone interact. energy: -1.169 local terms energy: -275.976448 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -64.659 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -80.427 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -868.601603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.601603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.076257 (E_RNA) where: Base-Base interactions energy: -605.259 where: short stacking energy: -267.012 Base-Backbone interact. energy: 1.796 local terms energy: -271.613164 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -70.964 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -836.135042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.135042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.532604 (E_RNA) where: Base-Base interactions energy: -558.204 where: short stacking energy: -236.302 Base-Backbone interact. energy: 1.753 local terms energy: -280.082228 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -44.949 tors. eta vs tors. theta energy: -69.881 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -821.375922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.375922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.739801 (E_RNA) where: Base-Base interactions energy: -554.221 where: short stacking energy: -254.754 Base-Backbone interact. energy: -0.555 local terms energy: -268.963993 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -63.218 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -78.757 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -730.337075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.337075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.738839 (E_RNA) where: Base-Base interactions energy: -521.386 where: short stacking energy: -212.127 Base-Backbone interact. energy: -0.508 local terms energy: -209.844363 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -38.142 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: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -718.167334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.167334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.338112 (E_RNA) where: Base-Base interactions energy: -487.134 where: short stacking energy: -199.863 Base-Backbone interact. energy: -0.789 local terms energy: -233.415551 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -725.391402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.391402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.972782 (E_RNA) where: Base-Base interactions energy: -483.853 where: short stacking energy: -209.802 Base-Backbone interact. energy: -0.357 local terms energy: -244.762567 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: 3.581 (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: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -679.319757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.319757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.450029 (E_RNA) where: Base-Base interactions energy: -446.303 where: short stacking energy: -186.426 Base-Backbone interact. energy: -0.814 local terms energy: -234.333108 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1030.177447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.177447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.198681 (E_RNA) where: Base-Base interactions energy: -709.840 where: short stacking energy: -311.046 Base-Backbone interact. energy: -1.967 local terms energy: -320.391154 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -95.013 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -971.024786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.024786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.202079 (E_RNA) where: Base-Base interactions energy: -681.499 where: short stacking energy: -284.127 Base-Backbone interact. energy: 0.638 local terms energy: -290.340977 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -81.221 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -937.209520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.209520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.802664 (E_RNA) where: Base-Base interactions energy: -660.382 where: short stacking energy: -282.399 Base-Backbone interact. energy: 1.873 local terms energy: -282.293952 where: bonds (distance) C4'-P energy: -58.398 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -59.657 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -74.569 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -880.714333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.714333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.288880 (E_RNA) where: Base-Base interactions energy: -606.819 where: short stacking energy: -275.503 Base-Backbone interact. energy: -0.478 local terms energy: -278.991412 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -71.147 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -847.633973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.633973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.575556 (E_RNA) where: Base-Base interactions energy: -579.241 where: short stacking energy: -257.628 Base-Backbone interact. energy: -1.577 local terms energy: -268.757397 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -76.127 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -805.170759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.170759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.897316 (E_RNA) where: Base-Base interactions energy: -536.222 where: short stacking energy: -239.964 Base-Backbone interact. energy: -0.629 local terms energy: -269.046097 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -59.751 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -745.779786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.779786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.671579 (E_RNA) where: Base-Base interactions energy: -486.164 where: short stacking energy: -207.188 Base-Backbone interact. energy: 2.442 local terms energy: -264.949880 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -61.210 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -716.825922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.825922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.456910 (E_RNA) where: Base-Base interactions energy: -520.920 where: short stacking energy: -201.883 Base-Backbone interact. energy: -1.649 local terms energy: -194.888130 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -707.309997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.309997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.745093 (E_RNA) where: Base-Base interactions energy: -487.664 where: short stacking energy: -205.299 Base-Backbone interact. energy: 0.020 local terms energy: -222.100952 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -712.591569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.591569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.453673 (E_RNA) where: Base-Base interactions energy: -478.743 where: short stacking energy: -210.660 Base-Backbone interact. energy: 0.258 local terms energy: -235.968514 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1007.551257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.551257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.008823 (E_RNA) where: Base-Base interactions energy: -710.783 where: short stacking energy: -297.212 Base-Backbone interact. energy: 0.275 local terms energy: -298.500788 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -83.079 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -983.567087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.567087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.137547 (E_RNA) where: Base-Base interactions energy: -688.939 where: short stacking energy: -279.263 Base-Backbone interact. energy: -1.975 local terms energy: -293.222694 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -76.828 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -945.309553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.309553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.971570 (E_RNA) where: Base-Base interactions energy: -659.981 where: short stacking energy: -252.043 Base-Backbone interact. energy: -0.612 local terms energy: -288.378189 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -73.055 Dist. restrs. and SS energy: 3.662 (S_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: 35 Temperature: 1.050000 Total energy: -876.459980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.459980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.404251 (E_RNA) where: Base-Base interactions energy: -597.002 where: short stacking energy: -244.422 Base-Backbone interact. energy: -1.697 local terms energy: -283.705505 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -74.102 Dist. restrs. and SS energy: 5.944 (S_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: 35 Temperature: 1.100000 Total energy: -816.023000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.023000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.673189 (E_RNA) where: Base-Base interactions energy: -549.858 where: short stacking energy: -237.091 Base-Backbone interact. energy: 0.075 local terms energy: -268.890479 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -66.637 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -818.989923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.989923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.735449 (E_RNA) where: Base-Base interactions energy: -539.086 where: short stacking energy: -239.296 Base-Backbone interact. energy: -1.742 local terms energy: -278.906846 where: bonds (distance) C4'-P energy: -59.804 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -783.249795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.249795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.666035 (E_RNA) where: Base-Base interactions energy: -548.415 where: short stacking energy: -243.136 Base-Backbone interact. energy: -0.690 local terms energy: -242.561279 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -726.548055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.548055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.543028 (E_RNA) where: Base-Base interactions energy: -490.200 where: short stacking energy: -205.565 Base-Backbone interact. energy: -1.329 local terms energy: -237.014351 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 1.995 (S_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: 35 Temperature: 1.300000 Total energy: -730.400980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.400980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.934612 (E_RNA) where: Base-Base interactions energy: -514.270 where: short stacking energy: -217.946 Base-Backbone interact. energy: 3.656 local terms energy: -220.320030 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -57.716 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: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -663.885637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.885637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.556356 (E_RNA) where: Base-Base interactions energy: -447.077 where: short stacking energy: -192.396 Base-Backbone interact. energy: -0.938 local terms energy: -220.541233 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -995.110738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.110738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.365585 (E_RNA) where: Base-Base interactions energy: -686.525 where: short stacking energy: -281.694 Base-Backbone interact. energy: -0.556 local terms energy: -310.284703 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -61.679 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -82.481 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -975.499219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.499219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.785624 (E_RNA) where: Base-Base interactions energy: -683.077 where: short stacking energy: -285.993 Base-Backbone interact. energy: -0.883 local terms energy: -291.825678 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -61.622 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -79.128 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -884.128526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.128526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.098044 (E_RNA) where: Base-Base interactions energy: -608.657 where: short stacking energy: -265.349 Base-Backbone interact. energy: -1.500 local terms energy: -278.940363 where: bonds (distance) C4'-P energy: -55.958 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -76.900 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -919.180495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.180495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.898341 (E_RNA) where: Base-Base interactions energy: -639.442 where: short stacking energy: -250.931 Base-Backbone interact. energy: -1.151 local terms energy: -281.305684 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -70.189 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -824.718216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.718216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.221065 (E_RNA) where: Base-Base interactions energy: -561.360 where: short stacking energy: -251.774 Base-Backbone interact. energy: 3.772 local terms energy: -270.632422 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -73.566 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -825.027459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.027459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.005331 (E_RNA) where: Base-Base interactions energy: -564.389 where: short stacking energy: -246.310 Base-Backbone interact. energy: 0.359 local terms energy: -261.975164 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -795.328625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.328625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.784024 (E_RNA) where: Base-Base interactions energy: -561.738 where: short stacking energy: -238.371 Base-Backbone interact. energy: -0.083 local terms energy: -240.962176 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -693.834729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.834729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.491329 (E_RNA) where: Base-Base interactions energy: -481.434 where: short stacking energy: -199.525 Base-Backbone interact. energy: 0.999 local terms energy: -216.055872 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 2.657 (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: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -729.266161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.266161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.994447 (E_RNA) where: Base-Base interactions energy: -499.947 where: short stacking energy: -216.057 Base-Backbone interact. energy: -1.093 local terms energy: -228.954663 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -67.149 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: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -657.315152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.315152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.576202 (E_RNA) where: Base-Base interactions energy: -444.870 where: short stacking energy: -181.805 Base-Backbone interact. energy: -0.108 local terms energy: -215.598384 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1023.052603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.052603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.039997 (E_RNA) where: Base-Base interactions energy: -703.328 where: short stacking energy: -305.334 Base-Backbone interact. energy: -4.885 local terms energy: -316.827039 where: bonds (distance) C4'-P energy: -65.179 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -63.499 flat angles P-C4'-P energy: -43.236 tors. eta vs tors. theta energy: -88.347 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -976.310472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.310472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.954917 (E_RNA) where: Base-Base interactions energy: -684.888 where: short stacking energy: -275.546 Base-Backbone interact. energy: -1.679 local terms energy: -290.388315 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -66.794 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -80.714 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: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -895.245114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.245114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.152674 (E_RNA) where: Base-Base interactions energy: -618.834 where: short stacking energy: -290.987 Base-Backbone interact. energy: -2.084 local terms energy: -277.234835 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -64.029 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -81.044 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -917.525447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.525447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.000207 (E_RNA) where: Base-Base interactions energy: -620.482 where: short stacking energy: -257.488 Base-Backbone interact. energy: -2.899 local terms energy: -297.619146 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -78.488 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -854.968105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.968105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.199275 (E_RNA) where: Base-Base interactions energy: -594.215 where: short stacking energy: -247.898 Base-Backbone interact. energy: -2.352 local terms energy: -260.632716 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -62.277 Dist. restrs. and SS energy: 2.231 (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: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -836.880012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.880012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.943939 (E_RNA) where: Base-Base interactions energy: -580.016 where: short stacking energy: -247.529 Base-Backbone interact. energy: -0.179 local terms energy: -264.748409 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -73.288 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -772.950779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.950779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.274370 (E_RNA) where: Base-Base interactions energy: -521.972 where: short stacking energy: -232.810 Base-Backbone interact. energy: 0.956 local terms energy: -252.258523 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -65.430 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -61.893 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -741.437617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.437617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.138323 (E_RNA) where: Base-Base interactions energy: -501.088 where: short stacking energy: -213.274 Base-Backbone interact. energy: -0.460 local terms energy: -242.590748 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -689.588185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.588185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.563665 (E_RNA) where: Base-Base interactions energy: -469.691 where: short stacking energy: -202.062 Base-Backbone interact. energy: -0.980 local terms energy: -219.892418 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -41.124 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: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -694.995685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.995685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.717635 (E_RNA) where: Base-Base interactions energy: -472.170 where: short stacking energy: -201.618 Base-Backbone interact. energy: -0.489 local terms energy: -228.058708 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -59.106 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1024.728592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.728592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.703154 (E_RNA) where: Base-Base interactions energy: -704.969 where: short stacking energy: -292.615 Base-Backbone interact. energy: -4.917 local terms energy: -316.817025 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -48.352 tors. eta vs tors. theta energy: -83.613 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -977.983134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.983134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.185346 (E_RNA) where: Base-Base interactions energy: -679.054 where: short stacking energy: -282.974 Base-Backbone interact. energy: -1.319 local terms energy: -298.812046 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -64.617 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -78.890 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -928.869421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.869421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.623328 (E_RNA) where: Base-Base interactions energy: -636.369 where: short stacking energy: -271.635 Base-Backbone interact. energy: -1.420 local terms energy: -295.834517 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -68.406 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -76.672 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -859.991697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.991697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.895042 (E_RNA) where: Base-Base interactions energy: -563.036 where: short stacking energy: -243.489 Base-Backbone interact. energy: -0.001 local terms energy: -298.857598 where: bonds (distance) C4'-P energy: -58.658 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -73.097 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -856.921835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.921835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.029561 (E_RNA) where: Base-Base interactions energy: -569.411 where: short stacking energy: -250.031 Base-Backbone interact. energy: -1.359 local terms energy: -288.259097 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -57.747 flat angles C4'-P-C4' energy: -63.168 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -76.168 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -803.488326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.488326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.544604 (E_RNA) where: Base-Base interactions energy: -553.433 where: short stacking energy: -223.509 Base-Backbone interact. energy: 0.653 local terms energy: -258.763920 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -64.653 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -757.389421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.389421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.439876 (E_RNA) where: Base-Base interactions energy: -507.726 where: short stacking energy: -233.824 Base-Backbone interact. energy: -0.861 local terms energy: -249.853414 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -59.735 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -725.178867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.178867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.856780 (E_RNA) where: Base-Base interactions energy: -499.000 where: short stacking energy: -218.538 Base-Backbone interact. energy: 0.957 local terms energy: -228.813669 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -58.323 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: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -693.188768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.188768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.852029 (E_RNA) where: Base-Base interactions energy: -466.781 where: short stacking energy: -195.521 Base-Backbone interact. energy: -0.499 local terms energy: -226.572488 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -49.310 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -640.280170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.280170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.415058 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -170.368 Base-Backbone interact. energy: 1.184 local terms energy: -220.370712 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1021.736462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.736462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.394192 (E_RNA) where: Base-Base interactions energy: -706.032 where: short stacking energy: -300.546 Base-Backbone interact. energy: -2.212 local terms energy: -315.150389 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -82.537 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -975.802218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.802218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.634658 (E_RNA) where: Base-Base interactions energy: -680.900 where: short stacking energy: -272.130 Base-Backbone interact. energy: -0.887 local terms energy: -295.847997 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -62.588 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -73.331 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -925.012419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.012419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.509304 (E_RNA) where: Base-Base interactions energy: -642.247 where: short stacking energy: -260.410 Base-Backbone interact. energy: -1.340 local terms energy: -283.921993 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -80.669 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -850.110422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.110422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.505085 (E_RNA) where: Base-Base interactions energy: -581.036 where: short stacking energy: -257.734 Base-Backbone interact. energy: -0.719 local terms energy: -270.749616 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -63.500 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -75.245 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -855.047218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.047218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.729149 (E_RNA) where: Base-Base interactions energy: -583.928 where: short stacking energy: -260.679 Base-Backbone interact. energy: -0.019 local terms energy: -271.781603 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -64.609 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -69.395 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: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -816.020605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.020605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.440479 (E_RNA) where: Base-Base interactions energy: -556.176 where: short stacking energy: -254.948 Base-Backbone interact. energy: -1.512 local terms energy: -258.751810 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -61.697 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -69.138 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -757.219296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.219296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.341686 (E_RNA) where: Base-Base interactions energy: -505.953 where: short stacking energy: -228.457 Base-Backbone interact. energy: -1.202 local terms energy: -251.186643 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -62.041 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -723.516355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.516355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.140360 (E_RNA) where: Base-Base interactions energy: -492.055 where: short stacking energy: -199.806 Base-Backbone interact. energy: -0.262 local terms energy: -233.823612 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -702.039525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.039525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.281235 (E_RNA) where: Base-Base interactions energy: -473.558 where: short stacking energy: -194.033 Base-Backbone interact. energy: 5.222 local terms energy: -234.945766 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -54.058 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -662.119005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.119005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.120333 (E_RNA) where: Base-Base interactions energy: -433.488 where: short stacking energy: -173.405 Base-Backbone interact. energy: 1.283 local terms energy: -234.915229 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1024.612052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.612052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.694866 (E_RNA) where: Base-Base interactions energy: -710.303 where: short stacking energy: -289.337 Base-Backbone interact. energy: -0.446 local terms energy: -314.945995 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -82.888 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: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -979.399502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.399502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.754437 (E_RNA) where: Base-Base interactions energy: -672.808 where: short stacking energy: -283.127 Base-Backbone interact. energy: -1.926 local terms energy: -305.020958 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -949.531945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.531945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.882813 (E_RNA) where: Base-Base interactions energy: -657.274 where: short stacking energy: -276.634 Base-Backbone interact. energy: 1.436 local terms energy: -297.044619 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -59.896 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -80.516 Dist. restrs. and SS energy: 3.351 (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: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -854.143133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.143133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.295890 (E_RNA) where: Base-Base interactions energy: -583.090 where: short stacking energy: -261.412 Base-Backbone interact. energy: -1.137 local terms energy: -272.068276 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -81.616 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -849.690843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.690843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.115472 (E_RNA) where: Base-Base interactions energy: -565.155 where: short stacking energy: -259.549 Base-Backbone interact. energy: -1.194 local terms energy: -283.766443 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -68.726 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -816.874445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.874445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.514033 (E_RNA) where: Base-Base interactions energy: -545.169 where: short stacking energy: -236.852 Base-Backbone interact. energy: -0.357 local terms energy: -271.988232 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -69.301 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -795.636962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.636962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.580530 (E_RNA) where: Base-Base interactions energy: -554.416 where: short stacking energy: -247.635 Base-Backbone interact. energy: -1.663 local terms energy: -242.501730 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -65.134 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -737.843137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.843137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.250140 (E_RNA) where: Base-Base interactions energy: -498.867 where: short stacking energy: -191.996 Base-Backbone interact. energy: -1.657 local terms energy: -237.725832 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -746.819448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.819448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.269442 (E_RNA) where: Base-Base interactions energy: -510.087 where: short stacking energy: -221.655 Base-Backbone interact. energy: -1.593 local terms energy: -235.589669 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -55.754 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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -673.679851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.679851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.553975 (E_RNA) where: Base-Base interactions energy: -456.083 where: short stacking energy: -185.573 Base-Backbone interact. energy: -1.240 local terms energy: -217.231174 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1011.316254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.316254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.376884 (E_RNA) where: Base-Base interactions energy: -690.664 where: short stacking energy: -279.518 Base-Backbone interact. energy: -2.358 local terms energy: -321.354893 where: bonds (distance) C4'-P energy: -61.994 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -67.618 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -88.592 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -975.144388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.144388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.511226 (E_RNA) where: Base-Base interactions energy: -685.008 where: short stacking energy: -272.402 Base-Backbone interact. energy: -0.832 local terms energy: -289.671521 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -64.244 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -76.472 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -919.683996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.683996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.891677 (E_RNA) where: Base-Base interactions energy: -638.199 where: short stacking energy: -249.487 Base-Backbone interact. energy: 0.146 local terms energy: -283.837951 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -62.683 flat angles C4'-P-C4' energy: -60.489 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -73.119 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: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -893.879205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.879205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.081206 (E_RNA) where: Base-Base interactions energy: -597.442 where: short stacking energy: -263.679 Base-Backbone interact. energy: -2.805 local terms energy: -293.834106 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -61.539 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -40.871 tors. eta vs tors. theta energy: -77.566 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -837.119583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.119583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.118232 (E_RNA) where: Base-Base interactions energy: -575.982 where: short stacking energy: -261.505 Base-Backbone interact. energy: -1.349 local terms energy: -261.786868 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -66.032 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -68.511 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -810.227618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.227618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.642954 (E_RNA) where: Base-Base interactions energy: -543.661 where: short stacking energy: -225.110 Base-Backbone interact. energy: -0.803 local terms energy: -268.178750 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -70.119 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -773.288403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.288403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.547976 (E_RNA) where: Base-Base interactions energy: -507.184 where: short stacking energy: -236.374 Base-Backbone interact. energy: -0.790 local terms energy: -266.574529 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -62.717 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -724.037367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.037367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.731922 (E_RNA) where: Base-Base interactions energy: -484.890 where: short stacking energy: -206.743 Base-Backbone interact. energy: 0.726 local terms energy: -240.567915 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -699.526558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.526558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.486812 (E_RNA) where: Base-Base interactions energy: -471.423 where: short stacking energy: -191.694 Base-Backbone interact. energy: -0.074 local terms energy: -228.989257 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -684.189544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.189544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.840517 (E_RNA) where: Base-Base interactions energy: -472.814 where: short stacking energy: -192.113 Base-Backbone interact. energy: -1.166 local terms energy: -210.860204 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1022.058926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.058926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.042456 (E_RNA) where: Base-Base interactions energy: -709.234 where: short stacking energy: -300.029 Base-Backbone interact. energy: -1.655 local terms energy: -313.152813 where: bonds (distance) C4'-P energy: -56.993 bonds (distance) P-C4' energy: -61.489 flat angles C4'-P-C4' energy: -69.296 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -86.295 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1008.059822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.059822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.188315 (E_RNA) where: Base-Base interactions energy: -719.592 where: short stacking energy: -310.133 Base-Backbone interact. energy: -0.996 local terms energy: -287.600386 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -83.319 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -936.879314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.879314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.327814 (E_RNA) where: Base-Base interactions energy: -654.425 where: short stacking energy: -257.641 Base-Backbone interact. energy: -0.943 local terms energy: -284.959632 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -58.144 flat angles C4'-P-C4' energy: -63.744 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -73.682 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -886.859745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.859745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.356750 (E_RNA) where: Base-Base interactions energy: -610.879 where: short stacking energy: -283.368 Base-Backbone interact. energy: -0.706 local terms energy: -275.771974 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -78.285 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -844.618911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.618911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.739147 (E_RNA) where: Base-Base interactions energy: -590.108 where: short stacking energy: -249.584 Base-Backbone interact. energy: -1.582 local terms energy: -255.049428 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -74.937 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -824.081972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.081972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.417530 (E_RNA) where: Base-Base interactions energy: -570.822 where: short stacking energy: -253.071 Base-Backbone interact. energy: -0.399 local terms energy: -255.196909 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -61.480 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -737.259337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.259337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.157921 (E_RNA) where: Base-Base interactions energy: -496.721 where: short stacking energy: -213.130 Base-Backbone interact. energy: -0.215 local terms energy: -243.222502 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -740.919776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.919776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.457736 (E_RNA) where: Base-Base interactions energy: -502.364 where: short stacking energy: -212.217 Base-Backbone interact. energy: -0.548 local terms energy: -238.545161 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -62.293 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -705.527174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.527174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.169628 (E_RNA) where: Base-Base interactions energy: -465.708 where: short stacking energy: -201.762 Base-Backbone interact. energy: -0.897 local terms energy: -239.565174 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -666.397348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.397348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.486049 (E_RNA) where: Base-Base interactions energy: -455.492 where: short stacking energy: -173.658 Base-Backbone interact. energy: 0.692 local terms energy: -218.685946 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1028.245831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.245831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.401010 (E_RNA) where: Base-Base interactions energy: -711.108 where: short stacking energy: -301.446 Base-Backbone interact. energy: -1.574 local terms energy: -317.718798 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -88.663 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -980.973700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.973700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.580012 (E_RNA) where: Base-Base interactions energy: -678.438 where: short stacking energy: -290.054 Base-Backbone interact. energy: -2.300 local terms energy: -300.842037 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -60.571 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -80.357 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -944.422941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.422941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.516805 (E_RNA) where: Base-Base interactions energy: -653.391 where: short stacking energy: -273.463 Base-Backbone interact. energy: -2.470 local terms energy: -292.655911 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -72.052 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -74.708 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -864.352358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.352358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.705767 (E_RNA) where: Base-Base interactions energy: -592.764 where: short stacking energy: -262.139 Base-Backbone interact. energy: -1.663 local terms energy: -270.279085 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -62.698 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -72.613 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -820.647344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.647344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.742566 (E_RNA) where: Base-Base interactions energy: -573.784 where: short stacking energy: -239.764 Base-Backbone interact. energy: -0.787 local terms energy: -248.171548 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -816.130383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.130383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.653247 (E_RNA) where: Base-Base interactions energy: -554.742 where: short stacking energy: -245.710 Base-Backbone interact. energy: 1.246 local terms energy: -265.156861 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -59.558 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -770.449405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.449405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.667388 (E_RNA) where: Base-Base interactions energy: -516.155 where: short stacking energy: -218.121 Base-Backbone interact. energy: -1.178 local terms energy: -255.334402 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -68.421 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -790.562190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.562190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.705008 (E_RNA) where: Base-Base interactions energy: -535.240 where: short stacking energy: -244.640 Base-Backbone interact. energy: 2.360 local terms energy: -259.824680 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -71.037 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -687.563858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.563858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.630790 (E_RNA) where: Base-Base interactions energy: -475.656 where: short stacking energy: -196.871 Base-Backbone interact. energy: -2.989 local terms energy: -210.985836 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -648.789529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.789529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.474956 (E_RNA) where: Base-Base interactions energy: -442.866 where: short stacking energy: -164.480 Base-Backbone interact. energy: 3.602 local terms energy: -213.210196 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 3.685 (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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1037.386954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.386954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.125000 (E_RNA) where: Base-Base interactions energy: -740.326 where: short stacking energy: -296.988 Base-Backbone interact. energy: -2.587 local terms energy: -296.212043 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -66.251 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -83.753 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -983.958918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.958918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.067987 (E_RNA) where: Base-Base interactions energy: -697.594 where: short stacking energy: -289.006 Base-Backbone interact. energy: -2.355 local terms energy: -284.119332 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -84.681 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -927.733332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.733332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.735113 (E_RNA) where: Base-Base interactions energy: -636.035 where: short stacking energy: -262.713 Base-Backbone interact. energy: -1.556 local terms energy: -293.144602 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -76.419 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -864.277226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.277226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.040143 (E_RNA) where: Base-Base interactions energy: -581.311 where: short stacking energy: -261.839 Base-Backbone interact. energy: -0.730 local terms energy: -283.998950 where: bonds (distance) C4'-P energy: -59.755 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -853.822843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.822843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.858011 (E_RNA) where: Base-Base interactions energy: -581.132 where: short stacking energy: -267.807 Base-Backbone interact. energy: -1.583 local terms energy: -272.143331 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -77.770 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -777.640873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.640873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.103226 (E_RNA) where: Base-Base interactions energy: -531.331 where: short stacking energy: -197.700 Base-Backbone interact. energy: -2.856 local terms energy: -247.915903 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -800.291472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.291472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.617019 (E_RNA) where: Base-Base interactions energy: -547.496 where: short stacking energy: -245.051 Base-Backbone interact. energy: -0.194 local terms energy: -252.926189 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -68.847 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: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -764.063005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.063005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.908234 (E_RNA) where: Base-Base interactions energy: -523.170 where: short stacking energy: -224.905 Base-Backbone interact. energy: -1.654 local terms energy: -240.084759 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -728.862654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.862654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.956732 (E_RNA) where: Base-Base interactions energy: -516.728 where: short stacking energy: -234.445 Base-Backbone interact. energy: 5.734 local terms energy: -219.962148 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -63.918 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: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -671.282362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.282362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.102342 (E_RNA) where: Base-Base interactions energy: -451.829 where: short stacking energy: -191.519 Base-Backbone interact. energy: -1.039 local terms energy: -221.233946 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1041.457034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.457034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.030346 (E_RNA) where: Base-Base interactions energy: -732.782 where: short stacking energy: -296.828 Base-Backbone interact. energy: -2.372 local terms energy: -308.876054 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -64.080 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -88.051 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -983.077389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.077389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.521992 (E_RNA) where: Base-Base interactions energy: -684.613 where: short stacking energy: -278.185 Base-Backbone interact. energy: -0.554 local terms energy: -298.355550 where: bonds (distance) C4'-P energy: -63.669 bonds (distance) P-C4' energy: -61.426 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -74.218 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -922.608033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.608033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.887763 (E_RNA) where: Base-Base interactions energy: -640.534 where: short stacking energy: -261.747 Base-Backbone interact. energy: 3.179 local terms energy: -288.532351 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -79.901 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -874.444487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.444487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.094552 (E_RNA) where: Base-Base interactions energy: -591.342 where: short stacking energy: -265.379 Base-Backbone interact. energy: -1.514 local terms energy: -284.238687 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -77.450 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -832.628223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.628223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.931854 (E_RNA) where: Base-Base interactions energy: -552.397 where: short stacking energy: -250.585 Base-Backbone interact. energy: -0.275 local terms energy: -285.259540 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -75.675 Dist. restrs. and SS energy: 5.304 (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: 45 Temperature: 1.150000 Total energy: -794.506680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.506680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.746992 (E_RNA) where: Base-Base interactions energy: -546.148 where: short stacking energy: -237.588 Base-Backbone interact. energy: -0.787 local terms energy: -247.812038 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -63.052 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: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -806.733030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.733030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.490555 (E_RNA) where: Base-Base interactions energy: -541.944 where: short stacking energy: -246.588 Base-Backbone interact. energy: -1.957 local terms energy: -263.589692 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -62.005 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -70.713 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -724.013295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.013295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.377355 (E_RNA) where: Base-Base interactions energy: -498.506 where: short stacking energy: -215.682 Base-Backbone interact. energy: 0.431 local terms energy: -226.301684 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -55.859 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -708.691023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.691023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.011305 (E_RNA) where: Base-Base interactions energy: -478.215 where: short stacking energy: -208.856 Base-Backbone interact. energy: 0.427 local terms energy: -231.223250 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -678.773176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.773176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.250778 (E_RNA) where: Base-Base interactions energy: -444.373 where: short stacking energy: -188.569 Base-Backbone interact. energy: -1.836 local terms energy: -235.041834 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1030.599753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.599753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.194696 (E_RNA) where: Base-Base interactions energy: -731.411 where: short stacking energy: -296.447 Base-Backbone interact. energy: -1.666 local terms energy: -299.117765 where: bonds (distance) C4'-P energy: -60.155 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -79.173 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -973.511503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.511503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.732028 (E_RNA) where: Base-Base interactions energy: -671.416 where: short stacking energy: -286.444 Base-Backbone interact. energy: -0.264 local terms energy: -302.051560 where: bonds (distance) C4'-P energy: -65.305 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -81.135 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -928.187261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.187261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.302003 (E_RNA) where: Base-Base interactions energy: -641.281 where: short stacking energy: -268.592 Base-Backbone interact. energy: 1.371 local terms energy: -291.391920 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -71.627 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -71.494 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -888.078666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.078666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.760827 (E_RNA) where: Base-Base interactions energy: -594.005 where: short stacking energy: -274.965 Base-Backbone interact. energy: -2.225 local terms energy: -292.531045 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -63.270 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -85.183 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: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -854.527081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.527081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.032315 (E_RNA) where: Base-Base interactions energy: -570.489 where: short stacking energy: -243.097 Base-Backbone interact. energy: -0.499 local terms energy: -284.044206 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -67.135 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: 46 Temperature: 1.150000 Total energy: -810.219997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.219997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.085297 (E_RNA) where: Base-Base interactions energy: -563.064 where: short stacking energy: -256.062 Base-Backbone interact. energy: 0.481 local terms energy: -249.501732 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -77.691 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -815.766242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.766242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.343315 (E_RNA) where: Base-Base interactions energy: -529.929 where: short stacking energy: -235.700 Base-Backbone interact. energy: -1.185 local terms energy: -285.229239 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -74.411 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -719.712506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.712506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.477619 (E_RNA) where: Base-Base interactions energy: -477.098 where: short stacking energy: -207.010 Base-Backbone interact. energy: 0.230 local terms energy: -244.609685 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -710.014635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.014635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.962659 (E_RNA) where: Base-Base interactions energy: -477.159 where: short stacking energy: -207.263 Base-Backbone interact. energy: 1.596 local terms energy: -235.400161 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -54.599 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -672.909808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.909808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.701200 (E_RNA) where: Base-Base interactions energy: -452.822 where: short stacking energy: -207.849 Base-Backbone interact. energy: 0.712 local terms energy: -229.590601 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 8.791 (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: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1025.878298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.878298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.518023 (E_RNA) where: Base-Base interactions energy: -721.810 where: short stacking energy: -304.819 Base-Backbone interact. energy: -1.300 local terms energy: -304.408167 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -87.011 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -955.525049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.525049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.518281 (E_RNA) where: Base-Base interactions energy: -652.208 where: short stacking energy: -275.542 Base-Backbone interact. energy: 0.222 local terms energy: -307.531970 where: bonds (distance) C4'-P energy: -62.676 bonds (distance) P-C4' energy: -57.478 flat angles C4'-P-C4' energy: -61.788 flat angles P-C4'-P energy: -47.237 tors. eta vs tors. theta energy: -78.353 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -968.133356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.133356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.448628 (E_RNA) where: Base-Base interactions energy: -665.237 where: short stacking energy: -293.132 Base-Backbone interact. energy: -0.758 local terms energy: -302.453928 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -63.317 flat angles P-C4'-P energy: -49.712 tors. eta vs tors. theta energy: -84.803 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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -871.212209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.212209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.606229 (E_RNA) where: Base-Base interactions energy: -598.405 where: short stacking energy: -265.899 Base-Backbone interact. energy: 2.200 local terms energy: -275.401718 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -65.535 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -74.969 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -866.987894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.987894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.431061 (E_RNA) where: Base-Base interactions energy: -597.617 where: short stacking energy: -276.272 Base-Backbone interact. energy: 0.243 local terms energy: -270.056788 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -84.260 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -819.090970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.090970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.637086 (E_RNA) where: Base-Base interactions energy: -546.226 where: short stacking energy: -240.719 Base-Backbone interact. energy: -0.788 local terms energy: -273.623387 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -71.622 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -801.018963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.018963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.810870 (E_RNA) where: Base-Base interactions energy: -535.802 where: short stacking energy: -229.310 Base-Backbone interact. energy: -2.723 local terms energy: -263.285392 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -77.817 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -721.843157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.843157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.106779 (E_RNA) where: Base-Base interactions energy: -479.749 where: short stacking energy: -193.534 Base-Backbone interact. energy: 0.078 local terms energy: -242.436147 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -704.233028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.233028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.752978 (E_RNA) where: Base-Base interactions energy: -478.063 where: short stacking energy: -202.734 Base-Backbone interact. energy: -0.186 local terms energy: -228.504119 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 2.520 (S_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: 47 Temperature: 1.350000 Total energy: -647.704647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.704647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.912496 (E_RNA) where: Base-Base interactions energy: -446.587 where: short stacking energy: -189.650 Base-Backbone interact. energy: -0.874 local terms energy: -205.451323 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1028.343026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.343026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.453503 (E_RNA) where: Base-Base interactions energy: -724.273 where: short stacking energy: -300.262 Base-Backbone interact. energy: 0.447 local terms energy: -306.626693 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -88.423 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -937.264146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.264146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.462924 (E_RNA) where: Base-Base interactions energy: -653.100 where: short stacking energy: -279.459 Base-Backbone interact. energy: -1.421 local terms energy: -285.941846 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -66.019 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -74.567 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -967.561738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.561738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.225186 (E_RNA) where: Base-Base interactions energy: -659.569 where: short stacking energy: -282.216 Base-Backbone interact. energy: -0.874 local terms energy: -307.782070 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -64.873 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -83.779 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: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -872.410133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.410133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.946697 (E_RNA) where: Base-Base interactions energy: -594.066 where: short stacking energy: -260.158 Base-Backbone interact. energy: -1.258 local terms energy: -277.622261 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -63.449 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -842.996038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.996038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.177676 (E_RNA) where: Base-Base interactions energy: -574.668 where: short stacking energy: -248.080 Base-Backbone interact. energy: 0.196 local terms energy: -270.705400 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -64.529 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -838.687258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.687258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.953605 (E_RNA) where: Base-Base interactions energy: -572.965 where: short stacking energy: -234.778 Base-Backbone interact. energy: -1.802 local terms energy: -264.186265 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -65.638 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -825.881835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.881835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.145864 (E_RNA) where: Base-Base interactions energy: -559.195 where: short stacking energy: -250.421 Base-Backbone interact. energy: -2.596 local terms energy: -264.354773 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -57.142 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -81.761 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: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -724.785201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.785201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.524496 (E_RNA) where: Base-Base interactions energy: -481.021 where: short stacking energy: -223.377 Base-Backbone interact. energy: -0.139 local terms energy: -244.365001 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -58.606 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -741.013411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.013411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.411052 (E_RNA) where: Base-Base interactions energy: -496.110 where: short stacking energy: -202.289 Base-Backbone interact. energy: -0.299 local terms energy: -245.002350 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -53.529 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: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -647.450668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.450668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.747311 (E_RNA) where: Base-Base interactions energy: -447.538 where: short stacking energy: -174.346 Base-Backbone interact. energy: -0.653 local terms energy: -203.555985 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1033.097474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.097474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.006567 (E_RNA) where: Base-Base interactions energy: -729.134 where: short stacking energy: -289.803 Base-Backbone interact. energy: -2.897 local terms energy: -302.975256 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -68.055 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -84.881 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -978.999671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.999671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.259861 (E_RNA) where: Base-Base interactions energy: -675.932 where: short stacking energy: -290.342 Base-Backbone interact. energy: -1.367 local terms energy: -301.960408 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -61.604 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -83.572 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -924.223660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.223660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.371174 (E_RNA) where: Base-Base interactions energy: -647.594 where: short stacking energy: -280.289 Base-Backbone interact. energy: 0.428 local terms energy: -281.204547 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -42.963 tors. eta vs tors. theta energy: -80.708 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -887.205639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.205639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.720429 (E_RNA) where: Base-Base interactions energy: -608.544 where: short stacking energy: -265.763 Base-Backbone interact. energy: -1.433 local terms energy: -277.743206 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -73.215 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -845.918323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.918323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.180829 (E_RNA) where: Base-Base interactions energy: -571.831 where: short stacking energy: -264.124 Base-Backbone interact. energy: 0.135 local terms energy: -274.484923 where: bonds (distance) C4'-P energy: -58.998 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -71.473 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -823.259435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.259435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.699949 (E_RNA) where: Base-Base interactions energy: -580.260 where: short stacking energy: -242.675 Base-Backbone interact. energy: -2.403 local terms energy: -241.037067 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -790.314568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.314568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.743435 (E_RNA) where: Base-Base interactions energy: -536.512 where: short stacking energy: -245.192 Base-Backbone interact. energy: -2.722 local terms energy: -253.509508 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -66.091 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -754.507288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.507288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.867513 (E_RNA) where: Base-Base interactions energy: -501.550 where: short stacking energy: -217.553 Base-Backbone interact. energy: -0.570 local terms energy: -252.747784 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -733.038116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.038116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.477125 (E_RNA) where: Base-Base interactions energy: -493.539 where: short stacking energy: -217.885 Base-Backbone interact. energy: -0.402 local terms energy: -239.535970 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -59.278 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -628.955464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.955464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.082635 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -174.965 Base-Backbone interact. energy: -1.156 local terms energy: -200.729605 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1022.676921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.676921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.188924 (E_RNA) where: Base-Base interactions energy: -722.457 where: short stacking energy: -294.605 Base-Backbone interact. energy: -1.260 local terms energy: -300.472293 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -63.625 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -83.233 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1005.330342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.330342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.635129 (E_RNA) where: Base-Base interactions energy: -705.429 where: short stacking energy: -304.707 Base-Backbone interact. energy: -0.793 local terms energy: -299.413564 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -84.155 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -926.522482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.522482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.287141 (E_RNA) where: Base-Base interactions energy: -635.870 where: short stacking energy: -267.282 Base-Backbone interact. energy: -0.686 local terms energy: -293.731109 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -48.267 tors. eta vs tors. theta energy: -77.452 Dist. restrs. and SS energy: 3.765 (S_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: 50 Temperature: 1.050000 Total energy: -855.541298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.541298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.041610 (E_RNA) where: Base-Base interactions energy: -571.074 where: short stacking energy: -245.217 Base-Backbone interact. energy: 0.784 local terms energy: -285.752220 where: bonds (distance) C4'-P energy: -63.396 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -69.379 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -843.421693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.421693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.333022 (E_RNA) where: Base-Base interactions energy: -577.273 where: short stacking energy: -238.952 Base-Backbone interact. energy: -0.457 local terms energy: -266.603392 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -835.009752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.009752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.390130 (E_RNA) where: Base-Base interactions energy: -580.007 where: short stacking energy: -266.957 Base-Backbone interact. energy: -0.673 local terms energy: -254.710196 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -76.183 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -812.614227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.614227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.126461 (E_RNA) where: Base-Base interactions energy: -551.803 where: short stacking energy: -244.317 Base-Backbone interact. energy: 0.090 local terms energy: -261.413332 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -70.806 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: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -729.743882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.743882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.995877 (E_RNA) where: Base-Base interactions energy: -505.064 where: short stacking energy: -218.144 Base-Backbone interact. energy: -0.576 local terms energy: -226.356277 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -57.384 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -766.976070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.976070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.448453 (E_RNA) where: Base-Base interactions energy: -508.045 where: short stacking energy: -208.185 Base-Backbone interact. energy: -1.017 local terms energy: -258.385973 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -628.444188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.444188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.440811 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -177.644 Base-Backbone interact. energy: -1.131 local terms energy: -207.386442 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1013.108501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.108501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.033536 (E_RNA) where: Base-Base interactions energy: -719.067 where: short stacking energy: -297.115 Base-Backbone interact. energy: 0.740 local terms energy: -297.706414 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -67.052 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -85.700 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: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -974.323247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.323247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.479518 (E_RNA) where: Base-Base interactions energy: -664.767 where: short stacking energy: -270.215 Base-Backbone interact. energy: -1.887 local terms energy: -307.826203 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -66.254 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -81.444 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -928.844293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.844293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.863597 (E_RNA) where: Base-Base interactions energy: -643.953 where: short stacking energy: -275.940 Base-Backbone interact. energy: -0.294 local terms energy: -288.616610 where: bonds (distance) C4'-P energy: -55.939 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -79.535 Dist. restrs. and SS energy: 4.019 (S_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: 51 Temperature: 1.050000 Total energy: -887.338087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.338087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.016695 (E_RNA) where: Base-Base interactions energy: -596.320 where: short stacking energy: -279.621 Base-Backbone interact. energy: -1.634 local terms energy: -290.063489 where: bonds (distance) C4'-P energy: -56.063 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -82.930 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -889.118454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.118454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.856138 (E_RNA) where: Base-Base interactions energy: -607.996 where: short stacking energy: -257.812 Base-Backbone interact. energy: -1.475 local terms energy: -282.385359 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -68.323 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -69.248 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -818.343838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.343838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.839368 (E_RNA) where: Base-Base interactions energy: -555.805 where: short stacking energy: -257.554 Base-Backbone interact. energy: -2.919 local terms energy: -261.115417 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -61.343 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -794.317195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.317195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.354397 (E_RNA) where: Base-Base interactions energy: -546.565 where: short stacking energy: -239.835 Base-Backbone interact. energy: 0.183 local terms energy: -248.972069 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -63.422 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: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -759.850945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.850945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.047207 (E_RNA) where: Base-Base interactions energy: -505.410 where: short stacking energy: -225.794 Base-Backbone interact. energy: -1.743 local terms energy: -255.894322 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: 3.196 (S_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: 51 Temperature: 1.300000 Total energy: -701.971573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.971573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.922394 (E_RNA) where: Base-Base interactions energy: -509.572 where: short stacking energy: -215.261 Base-Backbone interact. energy: -1.217 local terms energy: -194.133730 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 2.951 (S_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: 51 Temperature: 1.350000 Total energy: -676.050198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.050198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.726137 (E_RNA) where: Base-Base interactions energy: -453.835 where: short stacking energy: -199.415 Base-Backbone interact. energy: 1.060 local terms energy: -227.951096 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1014.836948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.836948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.339497 (E_RNA) where: Base-Base interactions energy: -706.988 where: short stacking energy: -293.436 Base-Backbone interact. energy: -2.093 local terms energy: -307.258837 where: bonds (distance) C4'-P energy: -57.758 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -67.185 flat angles P-C4'-P energy: -47.967 tors. eta vs tors. theta energy: -86.027 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1002.475641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.475641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.623715 (E_RNA) where: Base-Base interactions energy: -692.042 where: short stacking energy: -301.729 Base-Backbone interact. energy: -1.040 local terms energy: -309.541633 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -68.202 flat angles P-C4'-P energy: -43.244 tors. eta vs tors. theta energy: -89.376 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -928.789886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.789886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.251288 (E_RNA) where: Base-Base interactions energy: -651.373 where: short stacking energy: -274.208 Base-Backbone interact. energy: -1.003 local terms energy: -280.875478 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -74.862 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -870.166003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.166003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.418386 (E_RNA) where: Base-Base interactions energy: -589.097 where: short stacking energy: -248.777 Base-Backbone interact. energy: -2.526 local terms energy: -278.795614 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -919.360503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.360503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.280045 (E_RNA) where: Base-Base interactions energy: -637.557 where: short stacking energy: -275.871 Base-Backbone interact. energy: 0.556 local terms energy: -286.278851 where: bonds (distance) C4'-P energy: -62.576 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -80.540 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -819.846089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.846089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.612666 (E_RNA) where: Base-Base interactions energy: -556.786 where: short stacking energy: -242.153 Base-Backbone interact. energy: -0.162 local terms energy: -263.664256 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -64.117 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -71.581 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: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -804.712785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.712785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.477326 (E_RNA) where: Base-Base interactions energy: -568.686 where: short stacking energy: -229.478 Base-Backbone interact. energy: 2.022 local terms energy: -238.813069 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -58.598 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: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -679.695356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.695356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.174631 (E_RNA) where: Base-Base interactions energy: -469.401 where: short stacking energy: -203.834 Base-Backbone interact. energy: 4.773 local terms energy: -224.546330 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 9.479 (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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -706.756323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.756323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.954357 (E_RNA) where: Base-Base interactions energy: -486.401 where: short stacking energy: -222.739 Base-Backbone interact. energy: -0.368 local terms energy: -221.185370 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -649.419246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.419246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.700492 (E_RNA) where: Base-Base interactions energy: -437.521 where: short stacking energy: -186.774 Base-Backbone interact. energy: -1.453 local terms energy: -213.726313 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -39.706 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1015.862033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.862033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.863175 (E_RNA) where: Base-Base interactions energy: -721.388 where: short stacking energy: -287.983 Base-Backbone interact. energy: 1.968 local terms energy: -298.442434 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -67.022 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -79.791 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1015.976512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.976512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.263836 (E_RNA) where: Base-Base interactions energy: -702.348 where: short stacking energy: -309.205 Base-Backbone interact. energy: -1.303 local terms energy: -312.612360 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -68.205 flat angles P-C4'-P energy: -51.810 tors. eta vs tors. theta energy: -81.806 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -937.138045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.138045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.088746 (E_RNA) where: Base-Base interactions energy: -661.575 where: short stacking energy: -281.584 Base-Backbone interact. energy: -0.826 local terms energy: -278.687670 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -936.474342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.474342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.508427 (E_RNA) where: Base-Base interactions energy: -664.721 where: short stacking energy: -257.512 Base-Backbone interact. energy: -1.326 local terms energy: -272.461466 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -57.238 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -72.616 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -844.155247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.155247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.665679 (E_RNA) where: Base-Base interactions energy: -571.100 where: short stacking energy: -256.583 Base-Backbone interact. energy: -0.170 local terms energy: -273.396113 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -76.584 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: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -849.037353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.037353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.583627 (E_RNA) where: Base-Base interactions energy: -574.380 where: short stacking energy: -243.585 Base-Backbone interact. energy: -0.866 local terms energy: -274.337069 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -71.605 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: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -819.214291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.214291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.065319 (E_RNA) where: Base-Base interactions energy: -556.045 where: short stacking energy: -241.367 Base-Backbone interact. energy: -1.363 local terms energy: -262.657538 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -69.396 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: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -738.060766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.060766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.617919 (E_RNA) where: Base-Base interactions energy: -504.453 where: short stacking energy: -230.922 Base-Backbone interact. energy: -0.015 local terms energy: -234.149263 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -62.990 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: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -691.779799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.779799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.835522 (E_RNA) where: Base-Base interactions energy: -481.208 where: short stacking energy: -187.178 Base-Backbone interact. energy: 2.284 local terms energy: -214.911416 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -638.949828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.949828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.601566 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -182.763 Base-Backbone interact. energy: -0.636 local terms energy: -214.777388 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1008.815552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.815552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.119262 (E_RNA) where: Base-Base interactions energy: -694.356 where: short stacking energy: -295.385 Base-Backbone interact. energy: -0.408 local terms energy: -314.354682 where: bonds (distance) C4'-P energy: -55.966 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -83.070 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1007.445082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.445082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.578387 (E_RNA) where: Base-Base interactions energy: -694.694 where: short stacking energy: -281.591 Base-Backbone interact. energy: -1.495 local terms energy: -313.389581 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -60.329 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -48.827 tors. eta vs tors. theta energy: -88.943 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -953.500557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.500557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.379372 (E_RNA) where: Base-Base interactions energy: -664.850 where: short stacking energy: -272.759 Base-Backbone interact. energy: 0.526 local terms energy: -291.055584 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -58.321 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -76.330 Dist. restrs. and SS energy: 1.879 (S_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: 54 Temperature: 1.050000 Total energy: -908.384574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.384574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.302054 (E_RNA) where: Base-Base interactions energy: -624.341 where: short stacking energy: -266.678 Base-Backbone interact. energy: -1.707 local terms energy: -285.253844 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -66.006 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -880.634788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.634788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.444579 (E_RNA) where: Base-Base interactions energy: -602.824 where: short stacking energy: -246.271 Base-Backbone interact. energy: -1.574 local terms energy: -277.046697 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -75.640 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: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -831.428182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.428182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.845030 (E_RNA) where: Base-Base interactions energy: -557.415 where: short stacking energy: -244.363 Base-Backbone interact. energy: -0.820 local terms energy: -273.609553 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -71.169 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: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -780.261672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.261672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.718584 (E_RNA) where: Base-Base interactions energy: -537.119 where: short stacking energy: -232.405 Base-Backbone interact. energy: -1.810 local terms energy: -241.789185 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -65.626 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -730.421736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.421736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.237226 (E_RNA) where: Base-Base interactions energy: -508.239 where: short stacking energy: -211.800 Base-Backbone interact. energy: -1.421 local terms energy: -224.576824 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -51.180 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: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -683.752873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.752873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.968592 (E_RNA) where: Base-Base interactions energy: -458.158 where: short stacking energy: -195.702 Base-Backbone interact. energy: 0.114 local terms energy: -226.924334 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -53.443 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -625.572969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.572969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.214708 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -170.373 Base-Backbone interact. energy: 1.814 local terms energy: -223.747137 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1020.593177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.593177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.734446 (E_RNA) where: Base-Base interactions energy: -714.953 where: short stacking energy: -293.593 Base-Backbone interact. energy: -1.181 local terms energy: -304.600501 where: bonds (distance) C4'-P energy: -57.455 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -80.402 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1000.214925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.214925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.659858 (E_RNA) where: Base-Base interactions energy: -702.951 where: short stacking energy: -287.753 Base-Backbone interact. energy: -0.432 local terms energy: -299.277156 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -66.027 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -88.692 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -944.303304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.303304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.706754 (E_RNA) where: Base-Base interactions energy: -659.878 where: short stacking energy: -273.801 Base-Backbone interact. energy: -0.518 local terms energy: -286.310551 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -62.674 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -75.054 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -962.207860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.207860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.230417 (E_RNA) where: Base-Base interactions energy: -674.399 where: short stacking energy: -301.953 Base-Backbone interact. energy: -0.711 local terms energy: -290.121220 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -57.446 flat angles C4'-P-C4' energy: -68.720 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -84.385 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -881.163128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.163128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.413109 (E_RNA) where: Base-Base interactions energy: -612.420 where: short stacking energy: -253.622 Base-Backbone interact. energy: -1.511 local terms energy: -270.483032 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -71.062 Dist. restrs. and SS energy: 3.250 (S_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: 55 Temperature: 1.150000 Total energy: -829.707491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.707491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.500603 (E_RNA) where: Base-Base interactions energy: -565.799 where: short stacking energy: -252.222 Base-Backbone interact. energy: -1.123 local terms energy: -263.578806 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -68.992 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: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -769.571950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.571950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.936029 (E_RNA) where: Base-Base interactions energy: -532.297 where: short stacking energy: -235.202 Base-Backbone interact. energy: 1.667 local terms energy: -239.305588 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -823.352192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.352192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.626064 (E_RNA) where: Base-Base interactions energy: -558.985 where: short stacking energy: -248.130 Base-Backbone interact. energy: -1.175 local terms energy: -265.466079 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -63.788 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -70.187 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -718.545578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.545578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.862724 (E_RNA) where: Base-Base interactions energy: -485.307 where: short stacking energy: -205.080 Base-Backbone interact. energy: 1.238 local terms energy: -235.793306 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -631.187690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.187690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.976486 (E_RNA) where: Base-Base interactions energy: -414.828 where: short stacking energy: -173.506 Base-Backbone interact. energy: -2.490 local terms energy: -216.658833 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 2.789 (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: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1017.680208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.680208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.231563 (E_RNA) where: Base-Base interactions energy: -715.411 where: short stacking energy: -304.735 Base-Backbone interact. energy: 0.201 local terms energy: -303.021879 where: bonds (distance) C4'-P energy: -61.549 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -81.662 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1019.553277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.553277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.642168 (E_RNA) where: Base-Base interactions energy: -708.034 where: short stacking energy: -288.583 Base-Backbone interact. energy: -1.605 local terms energy: -312.003226 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -94.283 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -956.761290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.761290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.011981 (E_RNA) where: Base-Base interactions energy: -654.311 where: short stacking energy: -281.734 Base-Backbone interact. energy: -1.254 local terms energy: -303.446693 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -45.175 tors. eta vs tors. theta energy: -81.018 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: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -941.696710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.696710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.596584 (E_RNA) where: Base-Base interactions energy: -653.707 where: short stacking energy: -275.160 Base-Backbone interact. energy: -0.842 local terms energy: -289.047505 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -63.587 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -79.609 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -859.490031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.490031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.115425 (E_RNA) where: Base-Base interactions energy: -600.263 where: short stacking energy: -241.612 Base-Backbone interact. energy: -1.160 local terms energy: -261.691937 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -59.488 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -62.057 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -817.323863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.323863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.734956 (E_RNA) where: Base-Base interactions energy: -567.765 where: short stacking energy: -248.430 Base-Backbone interact. energy: -0.411 local terms energy: -249.558994 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -59.121 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: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -817.080630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.080630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.340298 (E_RNA) where: Base-Base interactions energy: -565.836 where: short stacking energy: -242.814 Base-Backbone interact. energy: -0.524 local terms energy: -252.980072 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -779.683804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.683804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.292850 (E_RNA) where: Base-Base interactions energy: -544.025 where: short stacking energy: -221.329 Base-Backbone interact. energy: -0.467 local terms energy: -235.800997 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -57.578 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: 56 Temperature: 1.300000 Total energy: -699.033432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.033432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.425748 (E_RNA) where: Base-Base interactions energy: -465.970 where: short stacking energy: -210.832 Base-Backbone interact. energy: -0.250 local terms energy: -233.206085 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -56.014 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -48.844 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: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -665.216959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.216959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.854487 (E_RNA) where: Base-Base interactions energy: -452.697 where: short stacking energy: -180.101 Base-Backbone interact. energy: -1.720 local terms energy: -211.437339 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1029.587892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.587892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.791716 (E_RNA) where: Base-Base interactions energy: -727.191 where: short stacking energy: -314.759 Base-Backbone interact. energy: -0.408 local terms energy: -302.192787 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -63.105 flat angles P-C4'-P energy: -48.285 tors. eta vs tors. theta energy: -88.108 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1016.926018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.926018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.934116 (E_RNA) where: Base-Base interactions energy: -717.836 where: short stacking energy: -297.141 Base-Backbone interact. energy: 0.653 local terms energy: -301.751231 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -84.658 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -964.418063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.418063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.582910 (E_RNA) where: Base-Base interactions energy: -673.000 where: short stacking energy: -290.768 Base-Backbone interact. energy: -0.598 local terms energy: -292.984571 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -62.647 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -79.252 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -968.704575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.704575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.854907 (E_RNA) where: Base-Base interactions energy: -682.703 where: short stacking energy: -294.689 Base-Backbone interact. energy: -2.267 local terms energy: -285.885499 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -88.146 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -882.912784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.912784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.439075 (E_RNA) where: Base-Base interactions energy: -613.795 where: short stacking energy: -266.370 Base-Backbone interact. energy: -1.154 local terms energy: -271.489881 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -64.496 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -67.465 Dist. restrs. and SS energy: 3.526 (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: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -878.617418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.617418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.373618 (E_RNA) where: Base-Base interactions energy: -627.730 where: short stacking energy: -277.742 Base-Backbone interact. energy: 0.900 local terms energy: -255.543297 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -75.327 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -823.296265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.296265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.539500 (E_RNA) where: Base-Base interactions energy: -551.853 where: short stacking energy: -244.830 Base-Backbone interact. energy: 0.446 local terms energy: -272.132424 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -64.726 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -67.869 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -793.858158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.858158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.596781 (E_RNA) where: Base-Base interactions energy: -539.041 where: short stacking energy: -236.808 Base-Backbone interact. energy: -1.681 local terms energy: -253.874609 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -76.087 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -702.045455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.045455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.750869 (E_RNA) where: Base-Base interactions energy: -467.153 where: short stacking energy: -187.554 Base-Backbone interact. energy: 0.842 local terms energy: -236.440349 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -685.842418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.842418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.930581 (E_RNA) where: Base-Base interactions energy: -467.591 where: short stacking energy: -179.523 Base-Backbone interact. energy: -0.782 local terms energy: -218.558440 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1030.071795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.071795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.900670 (E_RNA) where: Base-Base interactions energy: -704.644 where: short stacking energy: -291.378 Base-Backbone interact. energy: -1.365 local terms energy: -325.891216 where: bonds (distance) C4'-P energy: -63.606 bonds (distance) P-C4' energy: -62.143 flat angles C4'-P-C4' energy: -65.646 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -86.886 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -994.535003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.535003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.016600 (E_RNA) where: Base-Base interactions energy: -693.564 where: short stacking energy: -289.170 Base-Backbone interact. energy: -0.973 local terms energy: -300.479820 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -66.178 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -79.770 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: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -993.951190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.951190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.727173 (E_RNA) where: Base-Base interactions energy: -687.883 where: short stacking energy: -288.965 Base-Backbone interact. energy: -1.155 local terms energy: -305.689336 where: bonds (distance) C4'-P energy: -54.075 bonds (distance) P-C4' energy: -65.119 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -81.472 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -964.676768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.676768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.043393 (E_RNA) where: Base-Base interactions energy: -671.116 where: short stacking energy: -286.686 Base-Backbone interact. energy: -1.154 local terms energy: -292.773109 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -69.008 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -78.875 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -912.009322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.009322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.109080 (E_RNA) where: Base-Base interactions energy: -637.579 where: short stacking energy: -263.998 Base-Backbone interact. energy: -0.462 local terms energy: -276.068708 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -77.026 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -864.688328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.688328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.713855 (E_RNA) where: Base-Base interactions energy: -617.193 where: short stacking energy: -263.927 Base-Backbone interact. energy: 1.221 local terms energy: -252.741206 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -77.425 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -801.689425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.689425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.107235 (E_RNA) where: Base-Base interactions energy: -560.155 where: short stacking energy: -245.262 Base-Backbone interact. energy: -1.695 local terms energy: -240.257695 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -60.779 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -767.291735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.291735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.651657 (E_RNA) where: Base-Base interactions energy: -512.569 where: short stacking energy: -228.227 Base-Backbone interact. energy: -0.468 local terms energy: -254.614960 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -785.388799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.388799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.886384 (E_RNA) where: Base-Base interactions energy: -571.724 where: short stacking energy: -246.161 Base-Backbone interact. energy: -0.468 local terms energy: -215.694283 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -68.433 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: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -677.403832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.403832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.741491 (E_RNA) where: Base-Base interactions energy: -460.424 where: short stacking energy: -193.082 Base-Backbone interact. energy: -2.333 local terms energy: -216.984122 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 2.338 (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: 59 Temperature: 0.900000 Total energy: -1029.654219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.654219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.142167 (E_RNA) where: Base-Base interactions energy: -713.315 where: short stacking energy: -307.582 Base-Backbone interact. energy: -1.117 local terms energy: -317.710705 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -68.201 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -53.064 tors. eta vs tors. theta energy: -87.983 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -994.717782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.717782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.895176 (E_RNA) where: Base-Base interactions energy: -697.558 where: short stacking energy: -301.885 Base-Backbone interact. energy: -1.472 local terms energy: -295.866085 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -89.658 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -972.403156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.403156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.703026 (E_RNA) where: Base-Base interactions energy: -666.467 where: short stacking energy: -290.291 Base-Backbone interact. energy: -1.711 local terms energy: -304.524969 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -67.490 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -87.601 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: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -982.922258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.922258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.377106 (E_RNA) where: Base-Base interactions energy: -689.324 where: short stacking energy: -303.861 Base-Backbone interact. energy: -0.430 local terms energy: -293.623379 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -84.541 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -902.639282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.639282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.737017 (E_RNA) where: Base-Base interactions energy: -630.211 where: short stacking energy: -272.109 Base-Backbone interact. energy: -0.485 local terms energy: -274.041101 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -84.380 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -837.276012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.276012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.460963 (E_RNA) where: Base-Base interactions energy: -588.878 where: short stacking energy: -249.897 Base-Backbone interact. energy: -1.520 local terms energy: -251.063660 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -72.849 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -786.291058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.291058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.794070 (E_RNA) where: Base-Base interactions energy: -540.663 where: short stacking energy: -225.736 Base-Backbone interact. energy: 4.244 local terms energy: -252.374983 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -61.225 Dist. restrs. and SS energy: 2.503 (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: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -795.912438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.912438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.295391 (E_RNA) where: Base-Base interactions energy: -575.621 where: short stacking energy: -240.916 Base-Backbone interact. energy: 0.893 local terms energy: -223.567314 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -67.188 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -702.452932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.452932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.626111 (E_RNA) where: Base-Base interactions energy: -489.959 where: short stacking energy: -201.484 Base-Backbone interact. energy: -0.819 local terms energy: -213.847901 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -651.788307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.788307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.992910 (E_RNA) where: Base-Base interactions energy: -453.495 where: short stacking energy: -186.194 Base-Backbone interact. energy: -1.548 local terms energy: -199.950147 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1006.035412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.035412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.639018 (E_RNA) where: Base-Base interactions energy: -699.218 where: short stacking energy: -302.738 Base-Backbone interact. energy: -2.068 local terms energy: -305.352915 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -63.703 flat angles C4'-P-C4' energy: -65.133 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -82.678 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1019.562819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.562819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.877666 (E_RNA) where: Base-Base interactions energy: -695.657 where: short stacking energy: -287.126 Base-Backbone interact. energy: -1.804 local terms energy: -324.417019 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -67.188 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -92.325 Dist. restrs. and SS energy: 2.315 (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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -982.046334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.046334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.512131 (E_RNA) where: Base-Base interactions energy: -684.578 where: short stacking energy: -296.136 Base-Backbone interact. energy: -1.818 local terms energy: -296.116273 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -63.269 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -87.549 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: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -946.346960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.346960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.328751 (E_RNA) where: Base-Base interactions energy: -664.449 where: short stacking energy: -285.163 Base-Backbone interact. energy: -0.180 local terms energy: -283.699165 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -85.171 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -910.187113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.187113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.328316 (E_RNA) where: Base-Base interactions energy: -630.712 where: short stacking energy: -267.959 Base-Backbone interact. energy: -0.835 local terms energy: -279.781918 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -64.882 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -75.786 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -851.130399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.130399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.311035 (E_RNA) where: Base-Base interactions energy: -584.781 where: short stacking energy: -240.970 Base-Backbone interact. energy: -1.372 local terms energy: -269.157288 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -60.356 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -71.438 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -793.710762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.710762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.533206 (E_RNA) where: Base-Base interactions energy: -543.028 where: short stacking energy: -218.603 Base-Backbone interact. energy: 0.220 local terms energy: -251.724290 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -68.149 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -735.793664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.793664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.343926 (E_RNA) where: Base-Base interactions energy: -500.741 where: short stacking energy: -207.612 Base-Backbone interact. energy: -1.213 local terms energy: -236.389691 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -57.004 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -706.815431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.815431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.556170 (E_RNA) where: Base-Base interactions energy: -471.484 where: short stacking energy: -202.372 Base-Backbone interact. energy: 2.953 local terms energy: -240.025103 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -665.257795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.257795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.076613 (E_RNA) where: Base-Base interactions energy: -456.282 where: short stacking energy: -197.271 Base-Backbone interact. energy: 2.509 local terms energy: -214.303326 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -56.221 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1026.102936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.102936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.509048 (E_RNA) where: Base-Base interactions energy: -729.209 where: short stacking energy: -311.224 Base-Backbone interact. energy: -2.279 local terms energy: -295.020957 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -70.370 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -84.940 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: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1000.705646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.705646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.387466 (E_RNA) where: Base-Base interactions energy: -685.287 where: short stacking energy: -286.991 Base-Backbone interact. energy: -1.739 local terms energy: -315.361040 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -64.737 flat angles P-C4'-P energy: -49.817 tors. eta vs tors. theta energy: -89.127 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -992.398305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.398305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.662349 (E_RNA) where: Base-Base interactions energy: -686.557 where: short stacking energy: -298.462 Base-Backbone interact. energy: -0.394 local terms energy: -306.711682 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -58.740 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -87.274 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -947.276284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.276284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.757036 (E_RNA) where: Base-Base interactions energy: -654.994 where: short stacking energy: -281.287 Base-Backbone interact. energy: -0.541 local terms energy: -294.222355 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -43.864 tors. eta vs tors. theta energy: -82.841 Dist. restrs. and SS energy: 2.481 (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: 61 Temperature: 1.100000 Total energy: -947.059431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.059431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.959851 (E_RNA) where: Base-Base interactions energy: -659.283 where: short stacking energy: -285.712 Base-Backbone interact. energy: -1.848 local terms energy: -287.829553 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -80.766 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: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -863.434942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.434942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.963257 (E_RNA) where: Base-Base interactions energy: -596.895 where: short stacking energy: -252.939 Base-Backbone interact. energy: -2.233 local terms energy: -264.834661 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -67.594 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -824.973826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.973826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.030330 (E_RNA) where: Base-Base interactions energy: -568.908 where: short stacking energy: -245.901 Base-Backbone interact. energy: -0.700 local terms energy: -260.422817 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -58.490 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -754.061631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.061631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.068514 (E_RNA) where: Base-Base interactions energy: -512.417 where: short stacking energy: -225.428 Base-Backbone interact. energy: -1.001 local terms energy: -243.650396 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -64.540 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -691.977885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.977885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.918041 (E_RNA) where: Base-Base interactions energy: -473.249 where: short stacking energy: -198.974 Base-Backbone interact. energy: -1.102 local terms energy: -218.567265 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -657.315615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.315615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.041763 (E_RNA) where: Base-Base interactions energy: -444.972 where: short stacking energy: -178.888 Base-Backbone interact. energy: -0.891 local terms energy: -214.178402 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1012.240538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.240538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.804061 (E_RNA) where: Base-Base interactions energy: -703.479 where: short stacking energy: -293.230 Base-Backbone interact. energy: -2.137 local terms energy: -307.187468 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -68.993 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -77.813 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1006.855086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.855086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.887612 (E_RNA) where: Base-Base interactions energy: -702.130 where: short stacking energy: -281.547 Base-Backbone interact. energy: -1.339 local terms energy: -305.419080 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -48.332 tors. eta vs tors. theta energy: -84.309 Dist. restrs. and SS energy: 2.033 (S_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: 62 Temperature: 1.000000 Total energy: -971.536516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.536516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.911812 (E_RNA) where: Base-Base interactions energy: -678.346 where: short stacking energy: -289.219 Base-Backbone interact. energy: -1.252 local terms energy: -292.313667 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -66.492 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -87.682 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: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -932.035090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.035090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.375642 (E_RNA) where: Base-Base interactions energy: -635.654 where: short stacking energy: -275.331 Base-Backbone interact. energy: -1.589 local terms energy: -297.132623 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -82.141 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -936.305392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.305392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.540695 (E_RNA) where: Base-Base interactions energy: -664.150 where: short stacking energy: -281.079 Base-Backbone interact. energy: -0.318 local terms energy: -274.073357 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -66.103 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -87.801 Dist. restrs. and SS energy: 2.235 (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: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -804.220422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.220422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.278532 (E_RNA) where: Base-Base interactions energy: -552.709 where: short stacking energy: -238.591 Base-Backbone interact. energy: -2.476 local terms energy: -249.092925 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -59.387 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -59.721 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -802.815418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.815418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.599221 (E_RNA) where: Base-Base interactions energy: -538.943 where: short stacking energy: -213.697 Base-Backbone interact. energy: -0.967 local terms energy: -267.689378 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -64.162 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: 4.784 (S_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: 62 Temperature: 1.250000 Total energy: -745.058653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.058653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.802292 (E_RNA) where: Base-Base interactions energy: -507.770 where: short stacking energy: -215.984 Base-Backbone interact. energy: -1.072 local terms energy: -238.960359 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -56.411 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -681.292638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.292638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.104411 (E_RNA) where: Base-Base interactions energy: -467.166 where: short stacking energy: -195.620 Base-Backbone interact. energy: -0.224 local terms energy: -215.714773 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -645.427711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.427711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.507263 (E_RNA) where: Base-Base interactions energy: -433.852 where: short stacking energy: -190.208 Base-Backbone interact. energy: -2.354 local terms energy: -213.301380 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1027.543348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.543348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.090151 (E_RNA) where: Base-Base interactions energy: -707.620 where: short stacking energy: -308.455 Base-Backbone interact. energy: -1.213 local terms energy: -319.256356 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -66.190 flat angles C4'-P-C4' energy: -69.508 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -81.722 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -982.878822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.878822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.999396 (E_RNA) where: Base-Base interactions energy: -686.447 where: short stacking energy: -287.939 Base-Backbone interact. energy: -0.359 local terms energy: -298.193268 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -85.358 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -988.825211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.825211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.331058 (E_RNA) where: Base-Base interactions energy: -679.989 where: short stacking energy: -291.132 Base-Backbone interact. energy: -1.836 local terms energy: -307.506342 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -88.274 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -918.949148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.949148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.255151 (E_RNA) where: Base-Base interactions energy: -633.973 where: short stacking energy: -260.615 Base-Backbone interact. energy: -1.114 local terms energy: -287.167884 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -67.770 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -935.509616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.509616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.220943 (E_RNA) where: Base-Base interactions energy: -659.667 where: short stacking energy: -273.186 Base-Backbone interact. energy: -0.730 local terms energy: -277.823829 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -65.367 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -78.914 Dist. restrs. and SS energy: 2.711 (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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -782.520257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.520257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.290735 (E_RNA) where: Base-Base interactions energy: -522.608 where: short stacking energy: -228.507 Base-Backbone interact. energy: -2.488 local terms energy: -258.194567 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -65.154 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -845.942594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.942594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.829777 (E_RNA) where: Base-Base interactions energy: -579.561 where: short stacking energy: -232.801 Base-Backbone interact. energy: 1.173 local terms energy: -272.441138 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -69.849 Dist. restrs. and SS energy: 4.887 (S_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: 63 Temperature: 1.250000 Total energy: -738.667982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.667982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.164126 (E_RNA) where: Base-Base interactions energy: -504.755 where: short stacking energy: -203.876 Base-Backbone interact. energy: 0.622 local terms energy: -237.031084 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -712.955723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.955723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.884218 (E_RNA) where: Base-Base interactions energy: -500.925 where: short stacking energy: -215.754 Base-Backbone interact. energy: 2.458 local terms energy: -216.417024 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -684.574266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.574266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.495479 (E_RNA) where: Base-Base interactions energy: -480.273 where: short stacking energy: -193.376 Base-Backbone interact. energy: -1.877 local terms energy: -208.345273 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -58.299 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 5.921 (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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1012.349002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.349002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.661230 (E_RNA) where: Base-Base interactions energy: -702.898 where: short stacking energy: -286.486 Base-Backbone interact. energy: -2.519 local terms energy: -307.243539 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -66.878 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -81.596 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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -982.396372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.396372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.582339 (E_RNA) where: Base-Base interactions energy: -672.943 where: short stacking energy: -278.638 Base-Backbone interact. energy: -1.672 local terms energy: -309.967572 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -67.128 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -85.596 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -993.877498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.877498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.037033 (E_RNA) where: Base-Base interactions energy: -682.323 where: short stacking energy: -304.656 Base-Backbone interact. energy: -0.061 local terms energy: -311.653242 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -89.439 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -933.127755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.127755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.309423 (E_RNA) where: Base-Base interactions energy: -657.949 where: short stacking energy: -267.481 Base-Backbone interact. energy: -1.291 local terms energy: -276.069015 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -43.446 tors. eta vs tors. theta energy: -73.702 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -923.245540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.245540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.776161 (E_RNA) where: Base-Base interactions energy: -655.543 where: short stacking energy: -285.003 Base-Backbone interact. energy: -0.893 local terms energy: -269.339238 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -81.178 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -853.101833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.101833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.454982 (E_RNA) where: Base-Base interactions energy: -581.232 where: short stacking energy: -250.978 Base-Backbone interact. energy: -0.598 local terms energy: -271.624398 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -833.045198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.045198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.169274 (E_RNA) where: Base-Base interactions energy: -570.368 where: short stacking energy: -224.079 Base-Backbone interact. energy: -0.469 local terms energy: -264.332519 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -756.445636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.445636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.827660 (E_RNA) where: Base-Base interactions energy: -500.502 where: short stacking energy: -228.959 Base-Backbone interact. energy: -0.833 local terms energy: -255.492677 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -690.841190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.841190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.695615 (E_RNA) where: Base-Base interactions energy: -471.511 where: short stacking energy: -202.695 Base-Backbone interact. energy: -1.826 local terms energy: -218.358438 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -691.019002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.019002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.537474 (E_RNA) where: Base-Base interactions energy: -478.064 where: short stacking energy: -209.505 Base-Backbone interact. energy: 5.539 local terms energy: -220.012384 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -42.734 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: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1030.825822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.825822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.993797 (E_RNA) where: Base-Base interactions energy: -714.231 where: short stacking energy: -312.037 Base-Backbone interact. energy: -0.806 local terms energy: -315.956632 where: bonds (distance) C4'-P energy: -59.022 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -67.645 flat angles P-C4'-P energy: -49.845 tors. eta vs tors. theta energy: -82.453 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -994.085664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.085664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.643645 (E_RNA) where: Base-Base interactions energy: -683.341 where: short stacking energy: -300.594 Base-Backbone interact. energy: -0.384 local terms energy: -310.919012 where: bonds (distance) C4'-P energy: -57.694 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -90.961 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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -981.986721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.986721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.369439 (E_RNA) where: Base-Base interactions energy: -687.810 where: short stacking energy: -294.755 Base-Backbone interact. energy: -1.374 local terms energy: -295.185802 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -84.258 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -968.227863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.227863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.614407 (E_RNA) where: Base-Base interactions energy: -674.469 where: short stacking energy: -289.441 Base-Backbone interact. energy: 1.574 local terms energy: -296.719552 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -46.642 tors. eta vs tors. theta energy: -81.619 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -901.577277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.577277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.899719 (E_RNA) where: Base-Base interactions energy: -624.596 where: short stacking energy: -258.830 Base-Backbone interact. energy: -0.062 local terms energy: -278.241917 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -68.094 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -853.360040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.360040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.794338 (E_RNA) where: Base-Base interactions energy: -594.855 where: short stacking energy: -256.170 Base-Backbone interact. energy: -0.850 local terms energy: -261.088970 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -72.355 Dist. restrs. and SS energy: 3.434 (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: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -847.001831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.001831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.648272 (E_RNA) where: Base-Base interactions energy: -608.260 where: short stacking energy: -251.894 Base-Backbone interact. energy: -1.800 local terms energy: -237.588230 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -65.738 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: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -728.105957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.105957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.901767 (E_RNA) where: Base-Base interactions energy: -491.834 where: short stacking energy: -212.285 Base-Backbone interact. energy: -1.950 local terms energy: -235.117732 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -716.998281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.998281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.701040 (E_RNA) where: Base-Base interactions energy: -489.893 where: short stacking energy: -217.373 Base-Backbone interact. energy: 0.406 local terms energy: -229.213999 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -58.299 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -652.571686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.571686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.207766 (E_RNA) where: Base-Base interactions energy: -454.448 where: short stacking energy: -195.887 Base-Backbone interact. energy: -0.456 local terms energy: -200.304477 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 2.636 (S_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: 66 Temperature: 0.900000 Total energy: -1012.533599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.533599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.040104 (E_RNA) where: Base-Base interactions energy: -705.039 where: short stacking energy: -307.126 Base-Backbone interact. energy: -0.641 local terms energy: -309.360117 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -66.916 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -87.236 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -996.449776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.449776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.798504 (E_RNA) where: Base-Base interactions energy: -694.787 where: short stacking energy: -295.589 Base-Backbone interact. energy: -2.366 local terms energy: -299.646051 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -62.920 flat angles C4'-P-C4' energy: -61.397 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -83.556 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -971.505268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.505268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.246904 (E_RNA) where: Base-Base interactions energy: -672.435 where: short stacking energy: -290.547 Base-Backbone interact. energy: -1.923 local terms energy: -299.888859 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -87.401 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -949.218728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.218728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.739261 (E_RNA) where: Base-Base interactions energy: -654.488 where: short stacking energy: -270.998 Base-Backbone interact. energy: -2.230 local terms energy: -294.021445 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -69.667 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -74.712 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -882.738779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.738779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.910241 (E_RNA) where: Base-Base interactions energy: -613.719 where: short stacking energy: -246.223 Base-Backbone interact. energy: -0.831 local terms energy: -271.360312 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -65.060 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -878.296462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.296462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.178970 (E_RNA) where: Base-Base interactions energy: -617.182 where: short stacking energy: -260.599 Base-Backbone interact. energy: -0.720 local terms energy: -262.276946 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -65.816 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -908.577164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.577164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.017140 (E_RNA) where: Base-Base interactions energy: -633.757 where: short stacking energy: -272.376 Base-Backbone interact. energy: 0.423 local terms energy: -275.683220 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -72.300 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: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -733.265420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.265420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.141898 (E_RNA) where: Base-Base interactions energy: -491.991 where: short stacking energy: -224.420 Base-Backbone interact. energy: 0.688 local terms energy: -242.839152 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -706.195923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.195923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.205477 (E_RNA) where: Base-Base interactions energy: -465.978 where: short stacking energy: -205.780 Base-Backbone interact. energy: -0.485 local terms energy: -242.742313 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -666.943854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.943854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.020669 (E_RNA) where: Base-Base interactions energy: -453.828 where: short stacking energy: -196.555 Base-Backbone interact. energy: 0.715 local terms energy: -216.907696 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1013.667198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.667198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.279823 (E_RNA) where: Base-Base interactions energy: -698.600 where: short stacking energy: -307.715 Base-Backbone interact. energy: -1.530 local terms energy: -316.149821 where: bonds (distance) C4'-P energy: -58.289 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -65.044 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -86.563 Dist. restrs. and SS energy: 2.613 (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: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -997.699184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.699184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.882267 (E_RNA) where: Base-Base interactions energy: -680.819 where: short stacking energy: -302.600 Base-Backbone interact. energy: -0.636 local terms energy: -318.427518 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -91.918 Dist. restrs. and SS energy: 2.183 (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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -981.400022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.400022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.027570 (E_RNA) where: Base-Base interactions energy: -672.753 where: short stacking energy: -284.547 Base-Backbone interact. energy: -2.240 local terms energy: -307.034633 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -81.660 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -979.837060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.837060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.400123 (E_RNA) where: Base-Base interactions energy: -689.718 where: short stacking energy: -291.341 Base-Backbone interact. energy: -0.293 local terms energy: -291.388764 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -79.221 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: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -868.294187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.294187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.284630 (E_RNA) where: Base-Base interactions energy: -586.845 where: short stacking energy: -238.171 Base-Backbone interact. energy: -1.686 local terms energy: -280.754034 where: bonds (distance) C4'-P energy: -54.929 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -46.109 tors. eta vs tors. theta energy: -67.270 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -923.971587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.971587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.727546 (E_RNA) where: Base-Base interactions energy: -628.735 where: short stacking energy: -263.705 Base-Backbone interact. energy: 0.269 local terms energy: -296.262409 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -83.930 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -837.808589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.808589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.701773 (E_RNA) where: Base-Base interactions energy: -582.097 where: short stacking energy: -235.607 Base-Backbone interact. energy: -0.168 local terms energy: -258.436871 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -730.456844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.456844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.663812 (E_RNA) where: Base-Base interactions energy: -480.316 where: short stacking energy: -201.853 Base-Backbone interact. energy: -0.765 local terms energy: -250.582215 where: bonds (distance) C4'-P energy: -62.770 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -48.496 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -704.866244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.866244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.387159 (E_RNA) where: Base-Base interactions energy: -484.394 where: short stacking energy: -211.871 Base-Backbone interact. energy: -0.034 local terms energy: -220.959729 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.260 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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -663.199556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.199556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.718439 (E_RNA) where: Base-Base interactions energy: -455.484 where: short stacking energy: -179.440 Base-Backbone interact. energy: -1.434 local terms energy: -206.801115 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1022.016699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.016699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.918986 (E_RNA) where: Base-Base interactions energy: -708.968 where: short stacking energy: -297.375 Base-Backbone interact. energy: -0.774 local terms energy: -314.177123 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -67.978 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -91.313 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -996.962315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.962315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.875995 (E_RNA) where: Base-Base interactions energy: -693.910 where: short stacking energy: -308.486 Base-Backbone interact. energy: -2.823 local terms energy: -302.142949 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -50.733 tors. eta vs tors. theta energy: -90.722 Dist. restrs. and SS energy: 1.914 (S_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: 68 Temperature: 1.000000 Total energy: -952.805350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.805350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.469684 (E_RNA) where: Base-Base interactions energy: -666.415 where: short stacking energy: -273.015 Base-Backbone interact. energy: 0.627 local terms energy: -288.681619 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -79.369 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -956.259173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.259173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.453788 (E_RNA) where: Base-Base interactions energy: -655.511 where: short stacking energy: -281.845 Base-Backbone interact. energy: -1.589 local terms energy: -299.353419 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -62.846 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -80.679 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -879.335830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.335830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.652271 (E_RNA) where: Base-Base interactions energy: -602.228 where: short stacking energy: -243.100 Base-Backbone interact. energy: -3.044 local terms energy: -281.380483 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -71.516 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -898.673352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.673352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.926401 (E_RNA) where: Base-Base interactions energy: -618.508 where: short stacking energy: -250.513 Base-Backbone interact. energy: -1.210 local terms energy: -279.208100 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -76.726 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -890.122579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.122579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.636417 (E_RNA) where: Base-Base interactions energy: -629.610 where: short stacking energy: -260.748 Base-Backbone interact. energy: -2.278 local terms energy: -261.749085 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -70.635 Dist. restrs. and SS energy: 3.514 (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: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -757.778372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.778372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.034588 (E_RNA) where: Base-Base interactions energy: -526.657 where: short stacking energy: -220.721 Base-Backbone interact. energy: -1.240 local terms energy: -231.137307 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -61.256 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: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -709.929841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.929841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.523908 (E_RNA) where: Base-Base interactions energy: -478.330 where: short stacking energy: -210.991 Base-Backbone interact. energy: -0.808 local terms energy: -231.385993 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -643.265090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.265090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.579391 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -177.153 Base-Backbone interact. energy: -1.116 local terms energy: -217.380824 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1024.923372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.923372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.920276 (E_RNA) where: Base-Base interactions energy: -712.032 where: short stacking energy: -300.098 Base-Backbone interact. energy: -1.724 local terms energy: -313.164201 where: bonds (distance) C4'-P energy: -57.887 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -47.579 tors. eta vs tors. theta energy: -88.877 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -996.837689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.837689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.297816 (E_RNA) where: Base-Base interactions energy: -696.867 where: short stacking energy: -298.222 Base-Backbone interact. energy: -1.970 local terms energy: -300.460733 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -93.157 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -973.416188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.416188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.385338 (E_RNA) where: Base-Base interactions energy: -687.118 where: short stacking energy: -281.231 Base-Backbone interact. energy: -1.553 local terms energy: -285.714160 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -82.811 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: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -959.601022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.601022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.187292 (E_RNA) where: Base-Base interactions energy: -664.287 where: short stacking energy: -274.333 Base-Backbone interact. energy: -1.881 local terms energy: -294.019074 where: bonds (distance) C4'-P energy: -59.212 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -80.590 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: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -870.855397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.855397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.864464 (E_RNA) where: Base-Base interactions energy: -610.354 where: short stacking energy: -253.365 Base-Backbone interact. energy: 0.450 local terms energy: -263.961032 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -76.438 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -925.461875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.461875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.248616 (E_RNA) where: Base-Base interactions energy: -644.991 where: short stacking energy: -277.417 Base-Backbone interact. energy: -1.712 local terms energy: -281.544870 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -77.174 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -885.404951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.404951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.942904 (E_RNA) where: Base-Base interactions energy: -619.010 where: short stacking energy: -264.707 Base-Backbone interact. energy: -1.119 local terms energy: -265.813387 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -74.733 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -739.650317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.650317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.761533 (E_RNA) where: Base-Base interactions energy: -518.215 where: short stacking energy: -223.666 Base-Backbone interact. energy: 0.891 local terms energy: -225.437800 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -54.439 Dist. restrs. and SS energy: 3.111 (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: 69 Temperature: 1.300000 Total energy: -698.126633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.126633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.967909 (E_RNA) where: Base-Base interactions energy: -480.369 where: short stacking energy: -206.121 Base-Backbone interact. energy: -2.189 local terms energy: -220.409700 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -621.257909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.257909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.331657 (E_RNA) where: Base-Base interactions energy: -420.003 where: short stacking energy: -176.346 Base-Backbone interact. energy: -1.329 local terms energy: -206.999484 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1019.962711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.962711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.355244 (E_RNA) where: Base-Base interactions energy: -706.243 where: short stacking energy: -315.857 Base-Backbone interact. energy: -1.476 local terms energy: -314.635676 where: bonds (distance) C4'-P energy: -61.267 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -88.172 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -998.110464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.110464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.964456 (E_RNA) where: Base-Base interactions energy: -710.385 where: short stacking energy: -295.220 Base-Backbone interact. energy: 3.436 local terms energy: -293.016047 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -66.722 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -83.380 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -977.907965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.907965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.735713 (E_RNA) where: Base-Base interactions energy: -669.019 where: short stacking energy: -285.139 Base-Backbone interact. energy: -0.579 local terms energy: -310.137191 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -67.676 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -86.700 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -945.728692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.728692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.107207 (E_RNA) where: Base-Base interactions energy: -650.510 where: short stacking energy: -281.190 Base-Backbone interact. energy: -1.302 local terms energy: -294.294341 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -63.864 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -84.044 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -899.502967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.502967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.439241 (E_RNA) where: Base-Base interactions energy: -632.017 where: short stacking energy: -256.079 Base-Backbone interact. energy: 0.777 local terms energy: -270.199736 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -68.320 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -889.026190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.026190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.770280 (E_RNA) where: Base-Base interactions energy: -605.967 where: short stacking energy: -250.321 Base-Backbone interact. energy: -3.641 local terms energy: -281.162710 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -76.421 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -848.979893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.979893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.319726 (E_RNA) where: Base-Base interactions energy: -594.682 where: short stacking energy: -250.762 Base-Backbone interact. energy: -2.031 local terms energy: -252.607624 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -73.136 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -785.516670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.516670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.990151 (E_RNA) where: Base-Base interactions energy: -522.089 where: short stacking energy: -232.188 Base-Backbone interact. energy: -0.697 local terms energy: -268.204117 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -70.146 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -695.479648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.479648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.993967 (E_RNA) where: Base-Base interactions energy: -470.555 where: short stacking energy: -208.105 Base-Backbone interact. energy: -1.325 local terms energy: -226.113749 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -655.838421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.838421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.447506 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -181.997 Base-Backbone interact. energy: 2.854 local terms energy: -227.956943 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1014.886983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.886983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.510971 (E_RNA) where: Base-Base interactions energy: -711.597 where: short stacking energy: -307.105 Base-Backbone interact. energy: -0.692 local terms energy: -304.221876 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -65.282 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -85.499 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1016.988600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.988600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.192763 (E_RNA) where: Base-Base interactions energy: -699.799 where: short stacking energy: -296.970 Base-Backbone interact. energy: 1.481 local terms energy: -320.874604 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -85.406 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -970.814644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.814644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.095943 (E_RNA) where: Base-Base interactions energy: -673.969 where: short stacking energy: -294.155 Base-Backbone interact. energy: -1.852 local terms energy: -297.274395 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -60.130 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -86.265 Dist. restrs. and SS energy: 2.281 (S_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: -931.890584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.890584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.644650 (E_RNA) where: Base-Base interactions energy: -639.325 where: short stacking energy: -275.755 Base-Backbone interact. energy: 0.269 local terms energy: -295.588436 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -67.833 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -79.229 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -941.781012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.781012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.602260 (E_RNA) where: Base-Base interactions energy: -646.482 where: short stacking energy: -264.077 Base-Backbone interact. energy: -1.890 local terms energy: -294.229465 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -77.385 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -905.817767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.817767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.207501 (E_RNA) where: Base-Base interactions energy: -623.886 where: short stacking energy: -257.327 Base-Backbone interact. energy: -0.721 local terms energy: -281.600511 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -829.720617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.720617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.152095 (E_RNA) where: Base-Base interactions energy: -562.010 where: short stacking energy: -238.264 Base-Backbone interact. energy: -0.438 local terms energy: -268.703446 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -69.156 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -748.253224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.253224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.085050 (E_RNA) where: Base-Base interactions energy: -516.039 where: short stacking energy: -203.680 Base-Backbone interact. energy: -0.501 local terms energy: -233.545472 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -55.959 Dist. restrs. and SS energy: 1.832 (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: 71 Temperature: 1.300000 Total energy: -713.027147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.027147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.744686 (E_RNA) where: Base-Base interactions energy: -480.208 where: short stacking energy: -203.572 Base-Backbone interact. energy: -0.544 local terms energy: -234.992820 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 2.718 (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: 71 Temperature: 1.350000 Total energy: -637.671106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.671106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.016606 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -171.191 Base-Backbone interact. energy: 0.722 local terms energy: -213.611711 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1017.217327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.217327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.001902 (E_RNA) where: Base-Base interactions energy: -703.949 where: short stacking energy: -310.979 Base-Backbone interact. energy: -2.202 local terms energy: -312.850445 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -88.815 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -987.936246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.936246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.137604 (E_RNA) where: Base-Base interactions energy: -695.504 where: short stacking energy: -279.997 Base-Backbone interact. energy: -0.895 local terms energy: -293.739063 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -62.104 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -79.432 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -935.506717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.506717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.473718 (E_RNA) where: Base-Base interactions energy: -645.022 where: short stacking energy: -263.288 Base-Backbone interact. energy: -0.272 local terms energy: -291.179078 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -47.213 tors. eta vs tors. theta energy: -77.494 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: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -956.939645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.939645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.421591 (E_RNA) where: Base-Base interactions energy: -652.452 where: short stacking energy: -284.670 Base-Backbone interact. energy: -0.525 local terms energy: -305.444856 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -65.347 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -86.094 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -909.635716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.635716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.104753 (E_RNA) where: Base-Base interactions energy: -634.583 where: short stacking energy: -274.822 Base-Backbone interact. energy: -3.044 local terms energy: -274.478154 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -76.998 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -886.982825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.982825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.179057 (E_RNA) where: Base-Base interactions energy: -615.365 where: short stacking energy: -249.637 Base-Backbone interact. energy: -1.236 local terms energy: -270.577706 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -68.125 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -845.087341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.087341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.042795 (E_RNA) where: Base-Base interactions energy: -586.606 where: short stacking energy: -255.887 Base-Backbone interact. energy: 0.385 local terms energy: -259.821707 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -71.557 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -734.237173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.237173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.108420 (E_RNA) where: Base-Base interactions energy: -480.209 where: short stacking energy: -209.978 Base-Backbone interact. energy: -1.426 local terms energy: -255.473083 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -57.489 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -726.972371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.972371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.327053 (E_RNA) where: Base-Base interactions energy: -492.637 where: short stacking energy: -217.915 Base-Backbone interact. energy: -1.165 local terms energy: -234.524202 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -655.331176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.331176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.374936 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -185.009 Base-Backbone interact. energy: -0.895 local terms energy: -219.806055 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1025.020575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.020575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.787357 (E_RNA) where: Base-Base interactions energy: -703.257 where: short stacking energy: -313.627 Base-Backbone interact. energy: 1.097 local terms energy: -324.627111 where: bonds (distance) C4'-P energy: -65.506 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -70.772 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -91.500 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -992.110948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.110948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.171161 (E_RNA) where: Base-Base interactions energy: -704.331 where: short stacking energy: -299.655 Base-Backbone interact. energy: 1.023 local terms energy: -290.863305 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -80.257 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -929.322731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.322731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.228906 (E_RNA) where: Base-Base interactions energy: -650.495 where: short stacking energy: -256.667 Base-Backbone interact. energy: 1.262 local terms energy: -281.995776 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -77.482 Dist. restrs. and SS energy: 1.906 (S_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: 73 Temperature: 1.050000 Total energy: -947.107867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.107867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.715933 (E_RNA) where: Base-Base interactions energy: -669.397 where: short stacking energy: -295.523 Base-Backbone interact. energy: -0.840 local terms energy: -278.478499 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -87.264 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -916.224247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.224247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.732060 (E_RNA) where: Base-Base interactions energy: -642.037 where: short stacking energy: -286.006 Base-Backbone interact. energy: -0.354 local terms energy: -277.341214 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -74.312 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -907.819173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.819173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.981693 (E_RNA) where: Base-Base interactions energy: -630.240 where: short stacking energy: -267.368 Base-Backbone interact. energy: -0.727 local terms energy: -277.015204 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -46.261 tors. eta vs tors. theta energy: -73.747 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -827.761848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.761848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.011987 (E_RNA) where: Base-Base interactions energy: -576.907 where: short stacking energy: -233.744 Base-Backbone interact. energy: -1.571 local terms energy: -249.533455 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -716.119793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.119793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.057735 (E_RNA) where: Base-Base interactions energy: -491.208 where: short stacking energy: -200.531 Base-Backbone interact. energy: 0.703 local terms energy: -228.551771 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -678.593609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.593609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.886412 (E_RNA) where: Base-Base interactions energy: -454.715 where: short stacking energy: -185.286 Base-Backbone interact. energy: 0.972 local terms energy: -228.143791 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -642.293298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.293298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.075267 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.942 local terms energy: -219.626564 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1012.982872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.982872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.865876 (E_RNA) where: Base-Base interactions energy: -701.483 where: short stacking energy: -313.637 Base-Backbone interact. energy: -0.704 local terms energy: -313.678187 where: bonds (distance) C4'-P energy: -62.382 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -90.737 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -992.504839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.504839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.082675 (E_RNA) where: Base-Base interactions energy: -688.625 where: short stacking energy: -288.065 Base-Backbone interact. energy: -1.060 local terms energy: -305.397696 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -88.216 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -957.586616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.586616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.747803 (E_RNA) where: Base-Base interactions energy: -668.346 where: short stacking energy: -289.938 Base-Backbone interact. energy: -0.966 local terms energy: -290.435481 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -80.513 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -928.742753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.742753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.352129 (E_RNA) where: Base-Base interactions energy: -631.493 where: short stacking energy: -252.360 Base-Backbone interact. energy: -2.132 local terms energy: -295.727220 where: bonds (distance) C4'-P energy: -58.277 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -75.174 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -927.158121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.158121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.555795 (E_RNA) where: Base-Base interactions energy: -645.622 where: short stacking energy: -270.345 Base-Backbone interact. energy: -0.221 local terms energy: -281.713526 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -81.518 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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -916.935293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.935293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.713781 (E_RNA) where: Base-Base interactions energy: -640.659 where: short stacking energy: -272.856 Base-Backbone interact. energy: 0.486 local terms energy: -278.540979 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -75.754 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -847.496768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.496768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.266598 (E_RNA) where: Base-Base interactions energy: -586.965 where: short stacking energy: -250.364 Base-Backbone interact. energy: 0.988 local terms energy: -262.289422 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -68.051 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -760.393477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.393477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.039606 (E_RNA) where: Base-Base interactions energy: -530.829 where: short stacking energy: -234.870 Base-Backbone interact. energy: -0.818 local terms energy: -234.392569 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -56.870 Dist. restrs. and SS energy: 5.646 (S_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: 74 Temperature: 1.300000 Total energy: -683.196677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.196677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.365730 (E_RNA) where: Base-Base interactions energy: -458.690 where: short stacking energy: -208.049 Base-Backbone interact. energy: 0.663 local terms energy: -227.338401 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -56.149 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -661.050074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.050074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.368646 (E_RNA) where: Base-Base interactions energy: -448.112 where: short stacking energy: -199.838 Base-Backbone interact. energy: -1.121 local terms energy: -214.135512 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1017.668943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.668943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.567977 (E_RNA) where: Base-Base interactions energy: -707.299 where: short stacking energy: -305.740 Base-Backbone interact. energy: 0.267 local terms energy: -312.535587 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -70.386 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -88.496 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: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -979.013684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.013684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.215015 (E_RNA) where: Base-Base interactions energy: -669.602 where: short stacking energy: -294.269 Base-Backbone interact. energy: -0.734 local terms energy: -310.879029 where: bonds (distance) C4'-P energy: -59.034 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -85.194 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -977.372034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.372034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.391430 (E_RNA) where: Base-Base interactions energy: -678.508 where: short stacking energy: -286.974 Base-Backbone interact. energy: -1.890 local terms energy: -298.993326 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -87.056 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -957.369412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.369412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.103957 (E_RNA) where: Base-Base interactions energy: -670.400 where: short stacking energy: -284.761 Base-Backbone interact. energy: 0.798 local terms energy: -288.502449 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -63.361 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -83.656 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: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -921.954111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.954111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.035467 (E_RNA) where: Base-Base interactions energy: -639.941 where: short stacking energy: -260.870 Base-Backbone interact. energy: -2.354 local terms energy: -280.740233 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -61.647 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -76.638 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -905.342810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.342810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.897466 (E_RNA) where: Base-Base interactions energy: -625.307 where: short stacking energy: -280.629 Base-Backbone interact. energy: 0.065 local terms energy: -280.655435 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -80.694 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: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -874.390263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.390263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.459512 (E_RNA) where: Base-Base interactions energy: -614.532 where: short stacking energy: -266.762 Base-Backbone interact. energy: -1.319 local terms energy: -260.608110 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -77.999 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -709.558861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.558861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.138628 (E_RNA) where: Base-Base interactions energy: -481.722 where: short stacking energy: -203.323 Base-Backbone interact. energy: -1.464 local terms energy: -228.952966 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -697.496427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.496427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.837838 (E_RNA) where: Base-Base interactions energy: -482.908 where: short stacking energy: -203.210 Base-Backbone interact. energy: 0.243 local terms energy: -217.172409 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -61.356 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -643.432451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.432451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.852266 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -177.744 Base-Backbone interact. energy: -0.863 local terms energy: -209.536632 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1018.419997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.419997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.625373 (E_RNA) where: Base-Base interactions energy: -699.902 where: short stacking energy: -312.056 Base-Backbone interact. energy: -0.746 local terms energy: -319.978292 where: bonds (distance) C4'-P energy: -58.304 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -64.472 flat angles P-C4'-P energy: -46.710 tors. eta vs tors. theta energy: -88.558 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -982.548593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.548593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.310416 (E_RNA) where: Base-Base interactions energy: -688.669 where: short stacking energy: -298.178 Base-Backbone interact. energy: -0.720 local terms energy: -294.921712 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -61.757 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -82.957 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -973.517850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.517850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.786525 (E_RNA) where: Base-Base interactions energy: -680.551 where: short stacking energy: -281.724 Base-Backbone interact. energy: -0.755 local terms energy: -292.480497 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -64.399 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -79.697 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -941.749681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.749681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.852832 (E_RNA) where: Base-Base interactions energy: -642.861 where: short stacking energy: -281.696 Base-Backbone interact. energy: -1.443 local terms energy: -299.548988 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -63.644 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -78.638 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -913.132873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.132873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.570842 (E_RNA) where: Base-Base interactions energy: -641.750 where: short stacking energy: -262.475 Base-Backbone interact. energy: -0.095 local terms energy: -271.725429 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -69.343 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: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -862.855323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.855323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.397920 (E_RNA) where: Base-Base interactions energy: -593.396 where: short stacking energy: -261.076 Base-Backbone interact. energy: -0.540 local terms energy: -270.462227 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -73.867 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -868.799720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.799720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.625310 (E_RNA) where: Base-Base interactions energy: -609.661 where: short stacking energy: -261.757 Base-Backbone interact. energy: -0.941 local terms energy: -260.022899 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -80.817 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -733.081817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.081817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.625077 (E_RNA) where: Base-Base interactions energy: -489.001 where: short stacking energy: -202.072 Base-Backbone interact. energy: -1.330 local terms energy: -248.294294 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -692.109571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.109571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.910489 (E_RNA) where: Base-Base interactions energy: -496.662 where: short stacking energy: -193.790 Base-Backbone interact. energy: -0.905 local terms energy: -199.343926 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -615.792703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.792703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.801246 (E_RNA) where: Base-Base interactions energy: -388.312 where: short stacking energy: -171.789 Base-Backbone interact. energy: -1.520 local terms energy: -231.969233 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 6.009 (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: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1015.405452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.405452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.360767 (E_RNA) where: Base-Base interactions energy: -687.269 where: short stacking energy: -311.065 Base-Backbone interact. energy: -1.492 local terms energy: -328.599875 where: bonds (distance) C4'-P energy: -59.289 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -49.650 tors. eta vs tors. theta energy: -90.932 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -984.920611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.920611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.270034 (E_RNA) where: Base-Base interactions energy: -669.733 where: short stacking energy: -298.739 Base-Backbone interact. energy: -0.251 local terms energy: -316.286715 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -61.548 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -82.445 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -979.487621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.487621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.833590 (E_RNA) where: Base-Base interactions energy: -676.593 where: short stacking energy: -304.009 Base-Backbone interact. energy: 0.026 local terms energy: -303.267192 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -65.882 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -85.583 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -933.305232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.305232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.820640 (E_RNA) where: Base-Base interactions energy: -653.659 where: short stacking energy: -273.076 Base-Backbone interact. energy: -0.354 local terms energy: -279.807820 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -67.948 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -922.942392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.942392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.597348 (E_RNA) where: Base-Base interactions energy: -637.054 where: short stacking energy: -259.525 Base-Backbone interact. energy: -1.437 local terms energy: -286.106703 where: bonds (distance) C4'-P energy: -58.645 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -72.388 Dist. restrs. and SS energy: 1.655 (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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -881.421461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.421461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.032483 (E_RNA) where: Base-Base interactions energy: -611.891 where: short stacking energy: -265.200 Base-Backbone interact. energy: -1.726 local terms energy: -268.415063 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -82.741 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -858.435031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.435031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.421999 (E_RNA) where: Base-Base interactions energy: -616.628 where: short stacking energy: -243.329 Base-Backbone interact. energy: -1.331 local terms energy: -242.463483 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -63.607 Dist. restrs. and SS energy: 1.987 (S_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: 77 Temperature: 1.250000 Total energy: -753.715748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.715748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.757027 (E_RNA) where: Base-Base interactions energy: -505.003 where: short stacking energy: -218.840 Base-Backbone interact. energy: -1.183 local terms energy: -248.571331 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -57.028 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -696.539032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.539032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.313638 (E_RNA) where: Base-Base interactions energy: -474.177 where: short stacking energy: -208.567 Base-Backbone interact. energy: -1.765 local terms energy: -223.372012 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -675.442386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.442386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.717267 (E_RNA) where: Base-Base interactions energy: -473.600 where: short stacking energy: -199.221 Base-Backbone interact. energy: -0.329 local terms energy: -206.788524 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1029.578266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.578266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.715880 (E_RNA) where: Base-Base interactions energy: -719.573 where: short stacking energy: -299.849 Base-Backbone interact. energy: -0.791 local terms energy: -311.352485 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -62.034 flat angles C4'-P-C4' energy: -69.766 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -86.129 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1001.487612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.487612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.925269 (E_RNA) where: Base-Base interactions energy: -694.803 where: short stacking energy: -318.825 Base-Backbone interact. energy: -0.328 local terms energy: -308.794021 where: bonds (distance) C4'-P energy: -61.332 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -63.176 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -92.633 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -969.499393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.499393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.105261 (E_RNA) where: Base-Base interactions energy: -661.622 where: short stacking energy: -278.283 Base-Backbone interact. energy: -0.257 local terms energy: -308.226136 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -59.908 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -79.326 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -935.901322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.901322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.483462 (E_RNA) where: Base-Base interactions energy: -655.170 where: short stacking energy: -280.258 Base-Backbone interact. energy: -0.478 local terms energy: -280.835212 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -83.447 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: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -937.729131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.729131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.851780 (E_RNA) where: Base-Base interactions energy: -654.615 where: short stacking energy: -285.250 Base-Backbone interact. energy: -3.483 local terms energy: -281.753090 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -79.925 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -868.168186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.168186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.820000 (E_RNA) where: Base-Base interactions energy: -612.497 where: short stacking energy: -253.961 Base-Backbone interact. energy: 3.907 local terms energy: -260.230336 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -860.443039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.443039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.258394 (E_RNA) where: Base-Base interactions energy: -603.448 where: short stacking energy: -243.886 Base-Backbone interact. energy: 0.683 local terms energy: -259.494317 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -64.890 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -727.329426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.329426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.263532 (E_RNA) where: Base-Base interactions energy: -481.673 where: short stacking energy: -210.211 Base-Backbone interact. energy: -0.033 local terms energy: -246.557726 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -54.885 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -723.073690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.073690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.369164 (E_RNA) where: Base-Base interactions energy: -498.383 where: short stacking energy: -196.695 Base-Backbone interact. energy: -2.214 local terms energy: -222.771552 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -683.679486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.679486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.920240 (E_RNA) where: Base-Base interactions energy: -461.958 where: short stacking energy: -193.382 Base-Backbone interact. energy: -0.463 local terms energy: -225.499622 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1017.718345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.718345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.384716 (E_RNA) where: Base-Base interactions energy: -697.554 where: short stacking energy: -306.758 Base-Backbone interact. energy: -0.452 local terms energy: -321.379427 where: bonds (distance) C4'-P energy: -59.988 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -62.900 flat angles P-C4'-P energy: -46.035 tors. eta vs tors. theta energy: -90.137 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1004.036204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.036204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.722869 (E_RNA) where: Base-Base interactions energy: -681.864 where: short stacking energy: -304.435 Base-Backbone interact. energy: -1.098 local terms energy: -323.761007 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -65.327 flat angles C4'-P-C4' energy: -67.825 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -95.322 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -982.746137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.746137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.133079 (E_RNA) where: Base-Base interactions energy: -680.533 where: short stacking energy: -292.480 Base-Backbone interact. energy: -1.262 local terms energy: -301.338961 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -83.085 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -930.822946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.822946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.288350 (E_RNA) where: Base-Base interactions energy: -632.958 where: short stacking energy: -268.844 Base-Backbone interact. energy: -2.625 local terms energy: -295.705530 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -79.788 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: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -922.147496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.147496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.126752 (E_RNA) where: Base-Base interactions energy: -632.203 where: short stacking energy: -279.766 Base-Backbone interact. energy: 4.725 local terms energy: -299.648639 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -62.446 flat angles C4'-P-C4' energy: -62.176 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -83.305 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -915.956415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.956415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.818029 (E_RNA) where: Base-Base interactions energy: -641.270 where: short stacking energy: -270.278 Base-Backbone interact. energy: -0.534 local terms energy: -276.013863 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -62.154 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -73.743 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: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -876.915161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.915161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.232042 (E_RNA) where: Base-Base interactions energy: -626.847 where: short stacking energy: -266.920 Base-Backbone interact. energy: 0.762 local terms energy: -251.146281 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -72.042 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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -725.164272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.164272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.357470 (E_RNA) where: Base-Base interactions energy: -479.945 where: short stacking energy: -207.804 Base-Backbone interact. energy: -0.861 local terms energy: -251.551687 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -675.127976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.127976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.841990 (E_RNA) where: Base-Base interactions energy: -464.688 where: short stacking energy: -184.800 Base-Backbone interact. energy: -0.019 local terms energy: -213.135017 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 2.714 (S_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: 79 Temperature: 1.350000 Total energy: -702.309901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.309901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.135129 (E_RNA) where: Base-Base interactions energy: -477.480 where: short stacking energy: -190.188 Base-Backbone interact. energy: -1.111 local terms energy: -225.544771 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1028.813089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.813089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.070462 (E_RNA) where: Base-Base interactions energy: -702.233 where: short stacking energy: -299.438 Base-Backbone interact. energy: -1.670 local terms energy: -325.167547 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -58.962 flat angles C4'-P-C4' energy: -64.872 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -89.714 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -994.024503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.024503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.874187 (E_RNA) where: Base-Base interactions energy: -701.314 where: short stacking energy: -300.158 Base-Backbone interact. energy: -0.375 local terms energy: -294.185760 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -88.931 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -995.886439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.886439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.224342 (E_RNA) where: Base-Base interactions energy: -677.475 where: short stacking energy: -289.520 Base-Backbone interact. energy: 0.258 local terms energy: -319.007693 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -72.306 flat angles P-C4'-P energy: -48.395 tors. eta vs tors. theta energy: -84.872 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -926.282092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.282092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.787596 (E_RNA) where: Base-Base interactions energy: -629.762 where: short stacking energy: -271.046 Base-Backbone interact. energy: -0.334 local terms energy: -296.692281 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -58.987 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -76.747 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: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -909.264973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.264973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.251285 (E_RNA) where: Base-Base interactions energy: -654.456 where: short stacking energy: -264.647 Base-Backbone interact. energy: -1.887 local terms energy: -256.908562 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -76.342 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -896.023140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.023140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.612002 (E_RNA) where: Base-Base interactions energy: -629.124 where: short stacking energy: -259.799 Base-Backbone interact. energy: -1.326 local terms energy: -269.162044 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -859.094701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.094701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.549089 (E_RNA) where: Base-Base interactions energy: -602.210 where: short stacking energy: -246.637 Base-Backbone interact. energy: -2.035 local terms energy: -256.303911 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -72.631 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -688.929506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.929506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.240346 (E_RNA) where: Base-Base interactions energy: -473.809 where: short stacking energy: -213.463 Base-Backbone interact. energy: -0.688 local terms energy: -220.743689 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -731.144486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.144486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.942627 (E_RNA) where: Base-Base interactions energy: -489.772 where: short stacking energy: -208.769 Base-Backbone interact. energy: -1.398 local terms energy: -241.772441 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 1.798 (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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -695.682480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.682480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.839565 (E_RNA) where: Base-Base interactions energy: -485.326 where: short stacking energy: -187.828 Base-Backbone interact. energy: 2.494 local terms energy: -214.007959 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -47.058 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: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1038.945808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.945808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.487721 (E_RNA) where: Base-Base interactions energy: -708.878 where: short stacking energy: -305.712 Base-Backbone interact. energy: -1.487 local terms energy: -329.122484 where: bonds (distance) C4'-P energy: -64.856 bonds (distance) P-C4' energy: -61.293 flat angles C4'-P-C4' energy: -71.330 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -88.617 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -994.049428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.049428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.598221 (E_RNA) where: Base-Base interactions energy: -688.116 where: short stacking energy: -288.246 Base-Backbone interact. energy: 0.720 local terms energy: -307.202171 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -62.235 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -84.900 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -983.520428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.520428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.320986 (E_RNA) where: Base-Base interactions energy: -685.774 where: short stacking energy: -290.117 Base-Backbone interact. energy: -0.169 local terms energy: -299.377318 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -59.879 flat angles C4'-P-C4' energy: -64.005 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -86.667 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -937.765700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.765700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.041173 (E_RNA) where: Base-Base interactions energy: -651.670 where: short stacking energy: -267.635 Base-Backbone interact. energy: -0.777 local terms energy: -287.593833 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -86.933 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -918.887594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.887594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.595881 (E_RNA) where: Base-Base interactions energy: -641.308 where: short stacking energy: -258.773 Base-Backbone interact. energy: 0.245 local terms energy: -278.533155 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -70.645 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: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -863.186676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.186676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.090563 (E_RNA) where: Base-Base interactions energy: -592.040 where: short stacking energy: -236.467 Base-Backbone interact. energy: -1.995 local terms energy: -272.055260 where: bonds (distance) C4'-P energy: -58.205 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -845.974926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.974926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.590802 (E_RNA) where: Base-Base interactions energy: -584.662 where: short stacking energy: -241.027 Base-Backbone interact. energy: -1.131 local terms energy: -264.797795 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -68.765 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -746.238311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.238311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.813100 (E_RNA) where: Base-Base interactions energy: -517.316 where: short stacking energy: -217.710 Base-Backbone interact. energy: 4.601 local terms energy: -234.098634 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -55.590 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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -700.791422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.791422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.089265 (E_RNA) where: Base-Base interactions energy: -485.928 where: short stacking energy: -201.408 Base-Backbone interact. energy: 0.424 local terms energy: -215.584517 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -660.745144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.745144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.594599 (E_RNA) where: Base-Base interactions energy: -441.764 where: short stacking energy: -185.103 Base-Backbone interact. energy: 2.561 local terms energy: -223.391514 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 1.849 (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: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1034.586676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.586676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.854346 (E_RNA) where: Base-Base interactions energy: -717.148 where: short stacking energy: -303.954 Base-Backbone interact. energy: 1.162 local terms energy: -318.868136 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -68.322 flat angles P-C4'-P energy: -45.217 tors. eta vs tors. theta energy: -89.978 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: 82 Temperature: 0.950000 Total energy: -987.476398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.476398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.736789 (E_RNA) where: Base-Base interactions energy: -681.896 where: short stacking energy: -303.113 Base-Backbone interact. energy: -1.426 local terms energy: -304.415251 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -59.011 flat angles C4'-P-C4' energy: -65.846 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -83.182 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: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -981.071526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.071526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.242551 (E_RNA) where: Base-Base interactions energy: -687.048 where: short stacking energy: -278.469 Base-Backbone interact. energy: -2.080 local terms energy: -294.113777 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -71.517 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -77.025 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -937.589742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.589742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.872516 (E_RNA) where: Base-Base interactions energy: -651.640 where: short stacking energy: -260.592 Base-Backbone interact. energy: -1.014 local terms energy: -287.218677 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -61.697 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -84.862 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -894.998882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.998882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.567047 (E_RNA) where: Base-Base interactions energy: -616.645 where: short stacking energy: -252.033 Base-Backbone interact. energy: -1.154 local terms energy: -279.767316 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -73.185 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -901.997502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.997502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.650066 (E_RNA) where: Base-Base interactions energy: -623.547 where: short stacking energy: -248.638 Base-Backbone interact. energy: -0.517 local terms energy: -278.586858 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -78.685 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -864.657767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.657767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.104599 (E_RNA) where: Base-Base interactions energy: -616.340 where: short stacking energy: -250.480 Base-Backbone interact. energy: 1.360 local terms energy: -251.123734 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -748.567296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.567296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.718143 (E_RNA) where: Base-Base interactions energy: -515.084 where: short stacking energy: -223.550 Base-Backbone interact. energy: 0.017 local terms energy: -233.651742 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -57.543 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -682.006862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.006862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.675566 (E_RNA) where: Base-Base interactions energy: -465.585 where: short stacking energy: -184.034 Base-Backbone interact. energy: 0.122 local terms energy: -219.212256 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -630.269491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.269491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.107053 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -181.809 Base-Backbone interact. energy: 2.446 local terms energy: -206.287686 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1036.040365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.040365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.420458 (E_RNA) where: Base-Base interactions energy: -719.018 where: short stacking energy: -311.173 Base-Backbone interact. energy: -0.073 local terms energy: -317.329166 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -61.582 flat angles C4'-P-C4' energy: -66.483 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -91.418 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1008.637023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.637023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.065732 (E_RNA) where: Base-Base interactions energy: -703.761 where: short stacking energy: -300.949 Base-Backbone interact. energy: -0.291 local terms energy: -305.013711 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -66.126 flat angles P-C4'-P energy: -46.418 tors. eta vs tors. theta energy: -76.878 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -965.997963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.997963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.837689 (E_RNA) where: Base-Base interactions energy: -674.859 where: short stacking energy: -279.511 Base-Backbone interact. energy: 1.884 local terms energy: -294.862484 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -80.613 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -952.787818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.787818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.282578 (E_RNA) where: Base-Base interactions energy: -650.458 where: short stacking energy: -281.073 Base-Backbone interact. energy: -0.454 local terms energy: -304.371143 where: bonds (distance) C4'-P energy: -57.829 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -86.055 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -931.096823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.096823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.767212 (E_RNA) where: Base-Base interactions energy: -664.984 where: short stacking energy: -272.484 Base-Backbone interact. energy: -0.400 local terms energy: -266.382384 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -59.843 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -75.324 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -896.051893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.051893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.762296 (E_RNA) where: Base-Base interactions energy: -629.753 where: short stacking energy: -269.367 Base-Backbone interact. energy: 0.501 local terms energy: -267.510456 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -72.350 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: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -885.253698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.253698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.724253 (E_RNA) where: Base-Base interactions energy: -618.468 where: short stacking energy: -247.098 Base-Backbone interact. energy: 0.117 local terms energy: -268.373186 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -77.189 Dist. restrs. and SS energy: 1.471 (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: 83 Temperature: 1.250000 Total energy: -745.323472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.323472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.628592 (E_RNA) where: Base-Base interactions energy: -504.648 where: short stacking energy: -228.107 Base-Backbone interact. energy: -1.391 local terms energy: -239.589761 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -70.101 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -691.567785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.567785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.756901 (E_RNA) where: Base-Base interactions energy: -473.589 where: short stacking energy: -207.968 Base-Backbone interact. energy: -2.266 local terms energy: -218.901562 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -608.944525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.944525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.556902 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -174.723 Base-Backbone interact. energy: -0.665 local terms energy: -213.687070 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 7.612 (S_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: 84 Temperature: 0.900000 Total energy: -1048.105931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.105931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.666803 (E_RNA) where: Base-Base interactions energy: -719.600 where: short stacking energy: -315.916 Base-Backbone interact. energy: 2.059 local terms energy: -331.126591 where: bonds (distance) C4'-P energy: -65.001 bonds (distance) P-C4' energy: -65.488 flat angles C4'-P-C4' energy: -62.536 flat angles P-C4'-P energy: -50.568 tors. eta vs tors. theta energy: -87.535 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1015.730837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.730837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.149696 (E_RNA) where: Base-Base interactions energy: -708.423 where: short stacking energy: -309.943 Base-Backbone interact. energy: -2.403 local terms energy: -305.323567 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -66.937 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -85.423 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: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -953.829711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.829711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.249060 (E_RNA) where: Base-Base interactions energy: -662.572 where: short stacking energy: -268.139 Base-Backbone interact. energy: -0.237 local terms energy: -293.439970 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -84.973 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -940.171842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.171842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.168425 (E_RNA) where: Base-Base interactions energy: -663.957 where: short stacking energy: -255.756 Base-Backbone interact. energy: -1.385 local terms energy: -276.826168 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -49.119 tors. eta vs tors. theta energy: -81.363 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -914.357600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.357600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.527948 (E_RNA) where: Base-Base interactions energy: -630.635 where: short stacking energy: -271.170 Base-Backbone interact. energy: -2.792 local terms energy: -283.101694 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -82.326 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -912.074227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.074227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.573748 (E_RNA) where: Base-Base interactions energy: -635.835 where: short stacking energy: -262.555 Base-Backbone interact. energy: -1.263 local terms energy: -275.475314 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -75.409 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -868.622411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.622411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.913390 (E_RNA) where: Base-Base interactions energy: -593.761 where: short stacking energy: -247.335 Base-Backbone interact. energy: -1.822 local terms energy: -276.329762 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -81.203 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -730.658443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.658443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.955628 (E_RNA) where: Base-Base interactions energy: -506.620 where: short stacking energy: -220.408 Base-Backbone interact. energy: -0.206 local terms energy: -224.129370 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -722.825099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.825099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.583122 (E_RNA) where: Base-Base interactions energy: -500.712 where: short stacking energy: -215.289 Base-Backbone interact. energy: -0.584 local terms energy: -223.287117 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 1.758 (S_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: 84 Temperature: 1.350000 Total energy: -597.253871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.253871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.699930 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -167.025 Base-Backbone interact. energy: -2.073 local terms energy: -209.827140 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -25.787 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: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1041.930362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.930362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.478859 (E_RNA) where: Base-Base interactions energy: -721.274 where: short stacking energy: -304.890 Base-Backbone interact. energy: -0.739 local terms energy: -320.465162 where: bonds (distance) C4'-P energy: -66.717 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -85.932 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1016.399618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.399618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.903409 (E_RNA) where: Base-Base interactions energy: -705.212 where: short stacking energy: -296.937 Base-Backbone interact. energy: -1.044 local terms energy: -310.646968 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -87.869 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: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -957.473120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.473120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.173495 (E_RNA) where: Base-Base interactions energy: -667.991 where: short stacking energy: -278.334 Base-Backbone interact. energy: -0.364 local terms energy: -290.819251 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -80.894 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -947.137451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.137451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.129504 (E_RNA) where: Base-Base interactions energy: -670.538 where: short stacking energy: -274.587 Base-Backbone interact. energy: -1.394 local terms energy: -277.196710 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -81.628 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -951.843234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.843234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.268670 (E_RNA) where: Base-Base interactions energy: -660.401 where: short stacking energy: -277.445 Base-Backbone interact. energy: -0.055 local terms energy: -292.813053 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -62.829 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -82.479 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -913.675408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.675408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.395119 (E_RNA) where: Base-Base interactions energy: -622.287 where: short stacking energy: -255.771 Base-Backbone interact. energy: -0.673 local terms energy: -291.435058 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -65.592 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -75.696 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -846.008689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.008689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.238393 (E_RNA) where: Base-Base interactions energy: -586.170 where: short stacking energy: -259.129 Base-Backbone interact. energy: -1.476 local terms energy: -261.592740 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -61.314 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -72.074 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -737.833750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.833750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.027719 (E_RNA) where: Base-Base interactions energy: -501.979 where: short stacking energy: -201.349 Base-Backbone interact. energy: -3.061 local terms energy: -232.987911 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -50.854 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -702.905829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.905829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.672156 (E_RNA) where: Base-Base interactions energy: -475.459 where: short stacking energy: -202.565 Base-Backbone interact. energy: 2.461 local terms energy: -232.674482 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -47.431 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: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -596.034097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.034097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.024274 (E_RNA) where: Base-Base interactions energy: -405.084 where: short stacking energy: -181.621 Base-Backbone interact. energy: -0.543 local terms energy: -197.397617 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1025.057663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.057663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.239475 (E_RNA) where: Base-Base interactions energy: -718.594 where: short stacking energy: -320.981 Base-Backbone interact. energy: -0.518 local terms energy: -307.127360 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -44.033 tors. eta vs tors. theta energy: -91.617 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1008.383517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.383517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.509970 (E_RNA) where: Base-Base interactions energy: -687.321 where: short stacking energy: -306.174 Base-Backbone interact. energy: 0.995 local terms energy: -322.184522 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -44.775 tors. eta vs tors. theta energy: -92.964 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -979.018214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.018214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.072697 (E_RNA) where: Base-Base interactions energy: -683.942 where: short stacking energy: -284.464 Base-Backbone interact. energy: 2.791 local terms energy: -299.922124 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -66.295 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -958.036334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.036334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.089418 (E_RNA) where: Base-Base interactions energy: -657.887 where: short stacking energy: -273.892 Base-Backbone interact. energy: -0.808 local terms energy: -301.394354 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -84.072 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -936.682897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.682897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.469386 (E_RNA) where: Base-Base interactions energy: -645.004 where: short stacking energy: -277.594 Base-Backbone interact. energy: -0.398 local terms energy: -294.067911 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -60.569 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -85.910 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -901.126328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.126328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.728635 (E_RNA) where: Base-Base interactions energy: -624.800 where: short stacking energy: -266.515 Base-Backbone interact. energy: -1.623 local terms energy: -275.305146 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -72.928 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: 86 Temperature: 1.200000 Total energy: -877.552268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.552268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.098336 (E_RNA) where: Base-Base interactions energy: -605.131 where: short stacking energy: -252.064 Base-Backbone interact. energy: 1.849 local terms energy: -274.815642 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -80.251 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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -770.441113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.441113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.703772 (E_RNA) where: Base-Base interactions energy: -525.931 where: short stacking energy: -236.442 Base-Backbone interact. energy: -0.144 local terms energy: -246.628398 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -63.668 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -648.694544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.694544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.493146 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -181.550 Base-Backbone interact. energy: 1.656 local terms energy: -225.086577 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -669.128326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.128326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.909488 (E_RNA) where: Base-Base interactions energy: -452.604 where: short stacking energy: -196.876 Base-Backbone interact. energy: 0.611 local terms energy: -217.916670 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -47.204 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: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1025.565964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.565964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.700420 (E_RNA) where: Base-Base interactions energy: -713.316 where: short stacking energy: -313.388 Base-Backbone interact. energy: -0.779 local terms energy: -311.606131 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -66.568 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -91.552 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1002.848821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.848821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.877406 (E_RNA) where: Base-Base interactions energy: -693.734 where: short stacking energy: -300.724 Base-Backbone interact. energy: -2.834 local terms energy: -307.308702 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -61.551 flat angles C4'-P-C4' energy: -64.480 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -91.412 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -976.697958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.697958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.323039 (E_RNA) where: Base-Base interactions energy: -673.092 where: short stacking energy: -293.776 Base-Backbone interact. energy: -3.055 local terms energy: -303.176628 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -89.726 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -936.192297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.192297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.777622 (E_RNA) where: Base-Base interactions energy: -661.178 where: short stacking energy: -263.751 Base-Backbone interact. energy: 0.360 local terms energy: -277.960142 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -74.075 Dist. restrs. and SS energy: 2.585 (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: 87 Temperature: 1.100000 Total energy: -935.413299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.413299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.428141 (E_RNA) where: Base-Base interactions energy: -668.499 where: short stacking energy: -281.229 Base-Backbone interact. energy: 2.767 local terms energy: -271.695891 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -73.143 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: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -910.762112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.762112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.154611 (E_RNA) where: Base-Base interactions energy: -634.294 where: short stacking energy: -257.031 Base-Backbone interact. energy: -1.579 local terms energy: -275.281424 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -72.590 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -870.012183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.012183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.506900 (E_RNA) where: Base-Base interactions energy: -616.510 where: short stacking energy: -248.843 Base-Backbone interact. energy: -0.397 local terms energy: -253.599733 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -70.886 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -721.453695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.453695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.473788 (E_RNA) where: Base-Base interactions energy: -491.280 where: short stacking energy: -198.846 Base-Backbone interact. energy: -1.096 local terms energy: -231.097519 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -55.275 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -632.068098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.068098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.514419 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -164.491 Base-Backbone interact. energy: -1.469 local terms energy: -219.570565 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -652.145034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.145034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.885650 (E_RNA) where: Base-Base interactions energy: -450.445 where: short stacking energy: -195.342 Base-Backbone interact. energy: 1.914 local terms energy: -204.354606 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -44.781 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: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1019.530470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.530470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.824715 (E_RNA) where: Base-Base interactions energy: -709.402 where: short stacking energy: -316.812 Base-Backbone interact. energy: -1.056 local terms energy: -309.366910 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -67.404 flat angles P-C4'-P energy: -51.755 tors. eta vs tors. theta energy: -88.156 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1020.029069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.029069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.682038 (E_RNA) where: Base-Base interactions energy: -714.106 where: short stacking energy: -316.975 Base-Backbone interact. energy: -2.273 local terms energy: -304.303193 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -64.635 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -85.485 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -960.597103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.597103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.380437 (E_RNA) where: Base-Base interactions energy: -669.769 where: short stacking energy: -291.228 Base-Backbone interact. energy: -1.016 local terms energy: -291.596315 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -61.145 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -90.359 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -954.903544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.903544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.189552 (E_RNA) where: Base-Base interactions energy: -670.128 where: short stacking energy: -274.745 Base-Backbone interact. energy: -1.367 local terms energy: -284.694155 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -73.985 Dist. restrs. and SS energy: 1.286 (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: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -917.947975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.947975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.920630 (E_RNA) where: Base-Base interactions energy: -654.075 where: short stacking energy: -276.154 Base-Backbone interact. energy: -0.302 local terms energy: -264.544101 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -59.792 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -77.997 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -920.567930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.567930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.496998 (E_RNA) where: Base-Base interactions energy: -650.295 where: short stacking energy: -275.153 Base-Backbone interact. energy: -0.783 local terms energy: -271.419441 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -78.717 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -867.420389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.420389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.654264 (E_RNA) where: Base-Base interactions energy: -625.286 where: short stacking energy: -255.687 Base-Backbone interact. energy: -0.778 local terms energy: -241.590308 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -78.166 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: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -768.722418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.722418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.971912 (E_RNA) where: Base-Base interactions energy: -539.517 where: short stacking energy: -233.505 Base-Backbone interact. energy: -1.398 local terms energy: -229.056793 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -68.605 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -666.448038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.448038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.370459 (E_RNA) where: Base-Base interactions energy: -450.785 where: short stacking energy: -193.999 Base-Backbone interact. energy: -0.675 local terms energy: -215.910688 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -608.826920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.041664 (E_RNA) where: Base-Base interactions energy: -408.705 where: short stacking energy: -162.058 Base-Backbone interact. energy: -2.454 local terms energy: -202.882160 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1030.960816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.960816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.348751 (E_RNA) where: Base-Base interactions energy: -705.821 where: short stacking energy: -304.127 Base-Backbone interact. energy: -2.356 local terms energy: -323.171520 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -62.042 flat angles C4'-P-C4' energy: -63.437 flat angles P-C4'-P energy: -50.016 tors. eta vs tors. theta energy: -91.918 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1010.538658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.538658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.870218 (E_RNA) where: Base-Base interactions energy: -715.645 where: short stacking energy: -314.454 Base-Backbone interact. energy: -1.136 local terms energy: -294.088653 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -85.871 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -973.032394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.032394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.035104 (E_RNA) where: Base-Base interactions energy: -654.406 where: short stacking energy: -291.514 Base-Backbone interact. energy: -1.729 local terms energy: -319.899229 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -64.145 flat angles C4'-P-C4' energy: -68.596 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -86.415 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -955.386835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.386835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.499622 (E_RNA) where: Base-Base interactions energy: -661.558 where: short stacking energy: -273.709 Base-Backbone interact. energy: -0.418 local terms energy: -296.523785 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -63.115 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -83.217 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -931.216377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.216377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.435876 (E_RNA) where: Base-Base interactions energy: -650.276 where: short stacking energy: -270.309 Base-Backbone interact. energy: -0.566 local terms energy: -280.593797 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -76.387 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: 89 Temperature: 1.150000 Total energy: -948.046093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.046093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.941170 (E_RNA) where: Base-Base interactions energy: -658.592 where: short stacking energy: -288.287 Base-Backbone interact. energy: -1.019 local terms energy: -290.330158 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -63.906 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -75.582 Dist. restrs. and SS energy: 1.895 (S_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: 89 Temperature: 1.200000 Total energy: -855.071447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.071447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.853269 (E_RNA) where: Base-Base interactions energy: -619.039 where: short stacking energy: -270.778 Base-Backbone interact. energy: 0.430 local terms energy: -237.244034 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -78.141 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -719.764271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.764271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.012770 (E_RNA) where: Base-Base interactions energy: -482.088 where: short stacking energy: -200.733 Base-Backbone interact. energy: -1.881 local terms energy: -236.043516 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -662.074381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.074381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.772346 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -183.220 Base-Backbone interact. energy: 0.870 local terms energy: -223.705353 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -47.450 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: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -576.026761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.325398 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -176.016 Base-Backbone interact. energy: 1.151 local terms energy: -205.994715 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 8.299 (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: 90 Temperature: 0.900000 Total energy: -1027.845772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.845772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.350682 (E_RNA) where: Base-Base interactions energy: -715.015 where: short stacking energy: -308.274 Base-Backbone interact. energy: -2.150 local terms energy: -311.185738 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -70.211 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -89.183 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1003.976349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.976349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.137547 (E_RNA) where: Base-Base interactions energy: -694.958 where: short stacking energy: -313.563 Base-Backbone interact. energy: -1.154 local terms energy: -308.024998 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -87.517 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -978.498997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.498997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.386475 (E_RNA) where: Base-Base interactions energy: -685.268 where: short stacking energy: -281.189 Base-Backbone interact. energy: 0.734 local terms energy: -295.853353 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -63.294 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -79.603 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -956.956358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.956358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.180507 (E_RNA) where: Base-Base interactions energy: -668.681 where: short stacking energy: -292.266 Base-Backbone interact. energy: -0.583 local terms energy: -289.916845 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -83.876 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -904.521223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.521223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.130015 (E_RNA) where: Base-Base interactions energy: -616.394 where: short stacking energy: -258.528 Base-Backbone interact. energy: -2.084 local terms energy: -286.652478 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -73.581 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -920.592675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.592675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.018657 (E_RNA) where: Base-Base interactions energy: -640.976 where: short stacking energy: -269.190 Base-Backbone interact. energy: -0.215 local terms energy: -282.827761 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -81.635 Dist. restrs. and SS energy: 3.426 (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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -874.687097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.687097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.301744 (E_RNA) where: Base-Base interactions energy: -618.694 where: short stacking energy: -264.281 Base-Backbone interact. energy: -0.745 local terms energy: -257.862599 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -63.380 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -73.957 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -738.431528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.431528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.096429 (E_RNA) where: Base-Base interactions energy: -486.345 where: short stacking energy: -224.452 Base-Backbone interact. energy: 0.581 local terms energy: -253.333338 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -66.469 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -704.115921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.115921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.109620 (E_RNA) where: Base-Base interactions energy: -477.413 where: short stacking energy: -202.105 Base-Backbone interact. energy: -0.142 local terms energy: -229.554273 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 2.994 (S_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: 90 Temperature: 1.350000 Total energy: -627.995535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.995535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.802368 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -180.675 Base-Backbone interact. energy: -0.967 local terms energy: -192.471660 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1037.426964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.426964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.941743 (E_RNA) where: Base-Base interactions energy: -713.848 where: short stacking energy: -303.743 Base-Backbone interact. energy: -0.045 local terms energy: -324.048182 where: bonds (distance) C4'-P energy: -65.432 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -69.097 flat angles P-C4'-P energy: -49.953 tors. eta vs tors. theta energy: -85.516 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1003.393100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.393100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.499431 (E_RNA) where: Base-Base interactions energy: -696.833 where: short stacking energy: -302.384 Base-Backbone interact. energy: -1.786 local terms energy: -304.880163 where: bonds (distance) C4'-P energy: -60.953 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -86.610 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -983.394269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.394269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.915810 (E_RNA) where: Base-Base interactions energy: -694.417 where: short stacking energy: -301.300 Base-Backbone interact. energy: -1.602 local terms energy: -288.896215 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -55.870 flat angles C4'-P-C4' energy: -68.845 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -79.566 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -967.108018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.108018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.974733 (E_RNA) where: Base-Base interactions energy: -670.014 where: short stacking energy: -278.251 Base-Backbone interact. energy: -0.304 local terms energy: -302.656714 where: bonds (distance) C4'-P energy: -55.457 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -86.352 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -925.354641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.354641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.189751 (E_RNA) where: Base-Base interactions energy: -647.703 where: short stacking energy: -279.882 Base-Backbone interact. energy: -2.016 local terms energy: -276.470399 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -63.197 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -74.814 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: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -902.141701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.141701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.517752 (E_RNA) where: Base-Base interactions energy: -626.452 where: short stacking energy: -249.211 Base-Backbone interact. energy: -1.781 local terms energy: -277.284602 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -877.521400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.521400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.193823 (E_RNA) where: Base-Base interactions energy: -614.843 where: short stacking energy: -253.964 Base-Backbone interact. energy: -0.816 local terms energy: -266.535333 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -74.257 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -764.335340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.335340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.569035 (E_RNA) where: Base-Base interactions energy: -495.639 where: short stacking energy: -212.279 Base-Backbone interact. energy: -1.503 local terms energy: -267.427069 where: bonds (distance) C4'-P energy: -54.844 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -692.519284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.519284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.504034 (E_RNA) where: Base-Base interactions energy: -455.390 where: short stacking energy: -198.386 Base-Backbone interact. energy: -0.655 local terms energy: -241.458714 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -699.624195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.624195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.400432 (E_RNA) where: Base-Base interactions energy: -475.482 where: short stacking energy: -194.962 Base-Backbone interact. energy: -1.701 local terms energy: -226.217373 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1019.501790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.501790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.897949 (E_RNA) where: Base-Base interactions energy: -702.664 where: short stacking energy: -313.817 Base-Backbone interact. energy: -3.078 local terms energy: -314.156285 where: bonds (distance) C4'-P energy: -60.403 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -63.157 flat angles P-C4'-P energy: -50.415 tors. eta vs tors. theta energy: -90.262 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -993.562726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.562726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.873642 (E_RNA) where: Base-Base interactions energy: -683.749 where: short stacking energy: -305.877 Base-Backbone interact. energy: -0.625 local terms energy: -309.499727 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -64.523 flat angles P-C4'-P energy: -53.479 tors. eta vs tors. theta energy: -86.891 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: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -976.745254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.745254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.253232 (E_RNA) where: Base-Base interactions energy: -688.409 where: short stacking energy: -279.621 Base-Backbone interact. energy: -1.106 local terms energy: -288.738413 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -66.006 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -79.066 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -949.737601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.737601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.293184 (E_RNA) where: Base-Base interactions energy: -665.367 where: short stacking energy: -283.913 Base-Backbone interact. energy: -0.869 local terms energy: -290.057234 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -84.118 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -918.359052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.359052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.970675 (E_RNA) where: Base-Base interactions energy: -632.811 where: short stacking energy: -260.625 Base-Backbone interact. energy: -1.334 local terms energy: -285.825252 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -78.934 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -896.764480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.764480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.667420 (E_RNA) where: Base-Base interactions energy: -630.513 where: short stacking energy: -283.005 Base-Backbone interact. energy: -1.297 local terms energy: -265.857402 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -81.039 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -882.758051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.758051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.601118 (E_RNA) where: Base-Base interactions energy: -608.239 where: short stacking energy: -254.254 Base-Backbone interact. energy: 0.230 local terms energy: -276.591394 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -82.978 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -757.978717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.978717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.484102 (E_RNA) where: Base-Base interactions energy: -524.849 where: short stacking energy: -222.867 Base-Backbone interact. energy: -1.493 local terms energy: -232.142221 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -704.716573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.716573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.824943 (E_RNA) where: Base-Base interactions energy: -474.849 where: short stacking energy: -207.177 Base-Backbone interact. energy: 0.526 local terms energy: -234.501554 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -635.451129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.451129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.284544 (E_RNA) where: Base-Base interactions energy: -444.861 where: short stacking energy: -192.047 Base-Backbone interact. energy: 2.224 local terms energy: -196.647580 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1034.956501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.956501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.953465 (E_RNA) where: Base-Base interactions energy: -714.391 where: short stacking energy: -308.196 Base-Backbone interact. energy: 0.329 local terms energy: -321.891481 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -63.947 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -90.829 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: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1006.506210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.506210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.232210 (E_RNA) where: Base-Base interactions energy: -700.050 where: short stacking energy: -303.163 Base-Backbone interact. energy: -0.361 local terms energy: -306.821216 where: bonds (distance) C4'-P energy: -62.505 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -84.451 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -981.730908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.730908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.854626 (E_RNA) where: Base-Base interactions energy: -686.059 where: short stacking energy: -282.296 Base-Backbone interact. energy: -1.868 local terms energy: -295.927219 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -48.873 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -992.811887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.811887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.948173 (E_RNA) where: Base-Base interactions energy: -701.315 where: short stacking energy: -286.567 Base-Backbone interact. energy: -0.769 local terms energy: -292.864025 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -60.403 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -75.650 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -921.262854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.262854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.623456 (E_RNA) where: Base-Base interactions energy: -628.832 where: short stacking energy: -266.465 Base-Backbone interact. energy: -1.779 local terms energy: -293.013014 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -63.148 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -80.769 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -913.777583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.777583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.006807 (E_RNA) where: Base-Base interactions energy: -641.851 where: short stacking energy: -269.687 Base-Backbone interact. energy: -0.689 local terms energy: -272.467207 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -76.379 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -861.650312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.650312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.348703 (E_RNA) where: Base-Base interactions energy: -610.701 where: short stacking energy: -250.840 Base-Backbone interact. energy: -0.994 local terms energy: -250.653251 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -699.802774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.802774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.503806 (E_RNA) where: Base-Base interactions energy: -483.319 where: short stacking energy: -200.033 Base-Backbone interact. energy: 1.822 local terms energy: -224.007614 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -733.553363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.553363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.577987 (E_RNA) where: Base-Base interactions energy: -499.699 where: short stacking energy: -207.358 Base-Backbone interact. energy: -1.997 local terms energy: -232.881938 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -651.041586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.041586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.857779 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -185.882 Base-Backbone interact. energy: -1.125 local terms energy: -208.409812 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1033.884279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.884279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.889499 (E_RNA) where: Base-Base interactions energy: -713.266 where: short stacking energy: -304.092 Base-Backbone interact. energy: -1.161 local terms energy: -321.462084 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -62.818 flat angles C4'-P-C4' energy: -70.172 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -85.310 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -993.182051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.182051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.412225 (E_RNA) where: Base-Base interactions energy: -698.059 where: short stacking energy: -302.804 Base-Backbone interact. energy: -1.011 local terms energy: -294.342457 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -67.260 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -84.921 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -976.830424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.830424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.626077 (E_RNA) where: Base-Base interactions energy: -692.138 where: short stacking energy: -298.323 Base-Backbone interact. energy: -0.744 local terms energy: -285.743995 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -63.346 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -85.215 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -959.930247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.930247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.673508 (E_RNA) where: Base-Base interactions energy: -672.108 where: short stacking energy: -275.491 Base-Backbone interact. energy: 1.403 local terms energy: -290.968374 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -62.152 flat angles P-C4'-P energy: -48.675 tors. eta vs tors. theta energy: -80.481 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: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -920.310397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.310397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.920142 (E_RNA) where: Base-Base interactions energy: -636.898 where: short stacking energy: -260.207 Base-Backbone interact. energy: -0.796 local terms energy: -286.226575 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -928.015926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.015926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.293593 (E_RNA) where: Base-Base interactions energy: -644.040 where: short stacking energy: -268.163 Base-Backbone interact. energy: 1.413 local terms energy: -287.666875 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -77.725 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -839.659919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.659919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.313520 (E_RNA) where: Base-Base interactions energy: -606.788 where: short stacking energy: -244.255 Base-Backbone interact. energy: -1.704 local terms energy: -231.821551 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -67.793 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -718.987832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.987832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.899715 (E_RNA) where: Base-Base interactions energy: -479.578 where: short stacking energy: -201.645 Base-Backbone interact. energy: -1.153 local terms energy: -242.169595 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -716.061397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.061397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.424838 (E_RNA) where: Base-Base interactions energy: -499.064 where: short stacking energy: -214.520 Base-Backbone interact. energy: 1.171 local terms energy: -218.531720 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -59.107 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -656.982255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.982255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.044521 (E_RNA) where: Base-Base interactions energy: -444.364 where: short stacking energy: -182.468 Base-Backbone interact. energy: -1.047 local terms energy: -216.633316 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1017.489143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.489143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.879094 (E_RNA) where: Base-Base interactions energy: -706.314 where: short stacking energy: -302.984 Base-Backbone interact. energy: -0.826 local terms energy: -312.738480 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -67.443 flat angles P-C4'-P energy: -46.548 tors. eta vs tors. theta energy: -78.155 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -983.508065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.508065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.296685 (E_RNA) where: Base-Base interactions energy: -685.616 where: short stacking energy: -294.543 Base-Backbone interact. energy: -1.663 local terms energy: -298.017876 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -68.768 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -85.558 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -992.303375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.303375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.456988 (E_RNA) where: Base-Base interactions energy: -691.272 where: short stacking energy: -300.102 Base-Backbone interact. energy: -1.614 local terms energy: -299.570755 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -90.725 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -947.286816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.286816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.861263 (E_RNA) where: Base-Base interactions energy: -661.871 where: short stacking energy: -283.290 Base-Backbone interact. energy: -1.264 local terms energy: -285.726217 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -80.105 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: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -945.607313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.607313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.443224 (E_RNA) where: Base-Base interactions energy: -662.817 where: short stacking energy: -279.100 Base-Backbone interact. energy: -0.558 local terms energy: -284.068564 where: bonds (distance) C4'-P energy: -54.751 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -82.015 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -911.870103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.870103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.341564 (E_RNA) where: Base-Base interactions energy: -642.819 where: short stacking energy: -253.603 Base-Backbone interact. energy: -1.352 local terms energy: -271.170595 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -73.491 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -831.600160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.600160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.104799 (E_RNA) where: Base-Base interactions energy: -580.386 where: short stacking energy: -255.886 Base-Backbone interact. energy: 0.371 local terms energy: -252.089000 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -75.252 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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -759.578187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.578187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.355830 (E_RNA) where: Base-Base interactions energy: -518.527 where: short stacking energy: -212.271 Base-Backbone interact. energy: -1.244 local terms energy: -240.584880 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -50.602 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: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -713.383636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.383636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.506666 (E_RNA) where: Base-Base interactions energy: -481.699 where: short stacking energy: -199.528 Base-Backbone interact. energy: -0.958 local terms energy: -234.850058 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -663.787278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.787278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.261754 (E_RNA) where: Base-Base interactions energy: -443.364 where: short stacking energy: -189.226 Base-Backbone interact. energy: -1.789 local terms energy: -219.108904 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -40.086 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: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1006.386412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.386412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.023174 (E_RNA) where: Base-Base interactions energy: -707.030 where: short stacking energy: -302.756 Base-Backbone interact. energy: -0.823 local terms energy: -301.170189 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -65.361 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -85.530 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -990.199996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.199996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.633935 (E_RNA) where: Base-Base interactions energy: -688.950 where: short stacking energy: -309.285 Base-Backbone interact. energy: -1.216 local terms energy: -302.467153 where: bonds (distance) C4'-P energy: -59.958 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -66.521 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -84.871 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: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -979.380321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.380321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.756979 (E_RNA) where: Base-Base interactions energy: -687.585 where: short stacking energy: -298.320 Base-Backbone interact. energy: -1.445 local terms energy: -292.727480 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -64.131 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -82.218 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -975.133304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.133304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.541797 (E_RNA) where: Base-Base interactions energy: -664.055 where: short stacking energy: -284.095 Base-Backbone interact. energy: -1.083 local terms energy: -310.403304 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -61.924 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -86.207 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -933.482517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.482517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.796255 (E_RNA) where: Base-Base interactions energy: -648.184 where: short stacking energy: -269.019 Base-Backbone interact. energy: -0.828 local terms energy: -288.783781 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -83.140 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -916.503386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.503386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.473680 (E_RNA) where: Base-Base interactions energy: -634.571 where: short stacking energy: -274.546 Base-Backbone interact. energy: -1.655 local terms energy: -282.246901 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -78.199 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -804.212071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.212071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.263030 (E_RNA) where: Base-Base interactions energy: -582.459 where: short stacking energy: -248.068 Base-Backbone interact. energy: 0.103 local terms energy: -228.907081 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -761.123069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.123069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.779043 (E_RNA) where: Base-Base interactions energy: -526.148 where: short stacking energy: -236.990 Base-Backbone interact. energy: -1.327 local terms energy: -234.303849 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -68.866 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -732.781914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.781914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.612342 (E_RNA) where: Base-Base interactions energy: -504.453 where: short stacking energy: -218.355 Base-Backbone interact. energy: -1.088 local terms energy: -232.071298 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -62.943 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -647.027023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.027023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.911035 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -188.086 Base-Backbone interact. energy: 3.086 local terms energy: -220.749353 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1021.263450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.263450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.457239 (E_RNA) where: Base-Base interactions energy: -706.660 where: short stacking energy: -308.619 Base-Backbone interact. energy: -1.072 local terms energy: -313.724601 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -89.390 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -993.790175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.790175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.816934 (E_RNA) where: Base-Base interactions energy: -696.087 where: short stacking energy: -288.090 Base-Backbone interact. energy: -0.565 local terms energy: -299.164880 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -87.758 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -958.882220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.882220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.506228 (E_RNA) where: Base-Base interactions energy: -668.751 where: short stacking energy: -262.612 Base-Backbone interact. energy: -1.435 local terms energy: -290.319485 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -71.135 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -970.377691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.377691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.195525 (E_RNA) where: Base-Base interactions energy: -668.100 where: short stacking energy: -289.674 Base-Backbone interact. energy: -0.027 local terms energy: -303.068555 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -87.471 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -947.787440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.787440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.224427 (E_RNA) where: Base-Base interactions energy: -657.653 where: short stacking energy: -282.535 Base-Backbone interact. energy: -3.350 local terms energy: -288.221549 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -86.225 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -917.736807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.736807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.043432 (E_RNA) where: Base-Base interactions energy: -640.671 where: short stacking energy: -258.144 Base-Backbone interact. energy: -3.253 local terms energy: -276.119742 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -79.836 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -766.746060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.746060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.362783 (E_RNA) where: Base-Base interactions energy: -508.138 where: short stacking energy: -215.804 Base-Backbone interact. energy: -0.709 local terms energy: -262.515355 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -61.305 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -718.750307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.750307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.521447 (E_RNA) where: Base-Base interactions energy: -491.070 where: short stacking energy: -207.640 Base-Backbone interact. energy: -0.920 local terms energy: -231.531235 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -701.080992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.080992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.471794 (E_RNA) where: Base-Base interactions energy: -485.266 where: short stacking energy: -207.230 Base-Backbone interact. energy: -1.376 local terms energy: -215.829481 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -677.985613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.985613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.080471 (E_RNA) where: Base-Base interactions energy: -466.313 where: short stacking energy: -198.920 Base-Backbone interact. energy: -1.151 local terms energy: -212.615909 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1023.624023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.624023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.226346 (E_RNA) where: Base-Base interactions energy: -695.597 where: short stacking energy: -298.733 Base-Backbone interact. energy: -0.504 local terms energy: -328.126158 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -71.512 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -86.988 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -989.731086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.731086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.990704 (E_RNA) where: Base-Base interactions energy: -693.461 where: short stacking energy: -294.133 Base-Backbone interact. energy: -1.930 local terms energy: -296.599958 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -81.807 Dist. restrs. and SS energy: 2.260 (S_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: 98 Temperature: 1.000000 Total energy: -968.376648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.376648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.956270 (E_RNA) where: Base-Base interactions energy: -678.208 where: short stacking energy: -291.441 Base-Backbone interact. energy: 0.751 local terms energy: -291.498597 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -83.250 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: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -934.757913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.757913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.365155 (E_RNA) where: Base-Base interactions energy: -645.469 where: short stacking energy: -268.058 Base-Backbone interact. energy: -0.407 local terms energy: -290.488691 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -66.437 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -75.038 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -963.588702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.588702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.760292 (E_RNA) where: Base-Base interactions energy: -661.557 where: short stacking energy: -278.633 Base-Backbone interact. energy: 1.621 local terms energy: -305.825081 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -64.630 flat angles C4'-P-C4' energy: -65.537 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -83.380 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -906.862822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.862822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.292844 (E_RNA) where: Base-Base interactions energy: -629.997 where: short stacking energy: -261.470 Base-Backbone interact. energy: -0.465 local terms energy: -278.830401 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -78.504 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: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -874.919100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.919100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.998149 (E_RNA) where: Base-Base interactions energy: -611.249 where: short stacking energy: -263.334 Base-Backbone interact. energy: 0.393 local terms energy: -266.142336 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -76.888 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -721.054276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.054276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.874022 (E_RNA) where: Base-Base interactions energy: -487.183 where: short stacking energy: -211.251 Base-Backbone interact. energy: 2.139 local terms energy: -244.829577 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -707.995724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.995724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.487122 (E_RNA) where: Base-Base interactions energy: -490.351 where: short stacking energy: -202.399 Base-Backbone interact. energy: -1.258 local terms energy: -218.878055 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -639.219605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.219605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.759832 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -186.999 Base-Backbone interact. energy: -0.322 local terms energy: -203.009893 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1027.345524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.345524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.792112 (E_RNA) where: Base-Base interactions energy: -714.176 where: short stacking energy: -312.575 Base-Backbone interact. energy: -1.981 local terms energy: -311.635153 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -66.234 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -86.966 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: 99 Temperature: 0.950000 Total energy: -998.020680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.020680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.373843 (E_RNA) where: Base-Base interactions energy: -690.487 where: short stacking energy: -297.711 Base-Backbone interact. energy: -1.926 local terms energy: -306.961487 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -66.636 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -88.052 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: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -963.522063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.522063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.840266 (E_RNA) where: Base-Base interactions energy: -660.446 where: short stacking energy: -277.235 Base-Backbone interact. energy: -0.463 local terms energy: -302.931075 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -81.819 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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -977.430477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.430477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.833646 (E_RNA) where: Base-Base interactions energy: -684.793 where: short stacking energy: -285.847 Base-Backbone interact. energy: -1.446 local terms energy: -293.594161 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -61.237 flat angles C4'-P-C4' energy: -60.575 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -916.813638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.813638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.342715 (E_RNA) where: Base-Base interactions energy: -650.254 where: short stacking energy: -278.185 Base-Backbone interact. energy: -0.570 local terms energy: -268.518427 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -71.467 Dist. restrs. and SS energy: 2.529 (S_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: 99 Temperature: 1.150000 Total energy: -885.057023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.057023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.550353 (E_RNA) where: Base-Base interactions energy: -626.597 where: short stacking energy: -259.467 Base-Backbone interact. energy: -1.669 local terms energy: -258.284931 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -75.131 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -895.453408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.453408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.587077 (E_RNA) where: Base-Base interactions energy: -634.438 where: short stacking energy: -267.696 Base-Backbone interact. energy: 2.071 local terms energy: -265.219970 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -84.495 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -704.557670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.557670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.761428 (E_RNA) where: Base-Base interactions energy: -474.672 where: short stacking energy: -201.714 Base-Backbone interact. energy: -0.317 local terms energy: -231.771925 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 2.204 (S_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: 99 Temperature: 1.300000 Total energy: -728.810900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.810900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.746419 (E_RNA) where: Base-Base interactions energy: -499.655 where: short stacking energy: -204.049 Base-Backbone interact. energy: -0.109 local terms energy: -233.982444 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 4.936 (S_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: 99 Temperature: 1.350000 Total energy: -627.167824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.167824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.094859 (E_RNA) where: Base-Base interactions energy: -426.918 where: short stacking energy: -177.749 Base-Backbone interact. energy: -0.523 local terms energy: -204.654396 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1019.800186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.800186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.261315 (E_RNA) where: Base-Base interactions energy: -695.163 where: short stacking energy: -301.659 Base-Backbone interact. energy: -1.603 local terms energy: -323.494742 where: bonds (distance) C4'-P energy: -61.267 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -65.547 flat angles P-C4'-P energy: -45.628 tors. eta vs tors. theta energy: -88.391 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -997.219201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.219201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.118947 (E_RNA) where: Base-Base interactions energy: -690.864 where: short stacking energy: -297.635 Base-Backbone interact. energy: 1.414 local terms energy: -310.668913 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -89.746 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -985.929011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.929011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.957699 (E_RNA) where: Base-Base interactions energy: -678.788 where: short stacking energy: -291.187 Base-Backbone interact. energy: -1.779 local terms energy: -306.390406 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -68.452 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -82.631 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: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -960.352405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.352405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.588068 (E_RNA) where: Base-Base interactions energy: -657.226 where: short stacking energy: -284.590 Base-Backbone interact. energy: -1.714 local terms energy: -301.648081 where: bonds (distance) C4'-P energy: -56.759 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -83.711 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -926.453419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.453419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.725579 (E_RNA) where: Base-Base interactions energy: -650.210 where: short stacking energy: -277.934 Base-Backbone interact. energy: -0.895 local terms energy: -275.621540 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -79.091 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -879.833554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.833554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.491957 (E_RNA) where: Base-Base interactions energy: -627.749 where: short stacking energy: -268.530 Base-Backbone interact. energy: 1.021 local terms energy: -254.764764 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -73.195 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -881.729431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.729431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.325024 (E_RNA) where: Base-Base interactions energy: -620.822 where: short stacking energy: -244.714 Base-Backbone interact. energy: 0.369 local terms energy: -263.871863 where: bonds (distance) C4'-P energy: -60.152 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -78.469 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -735.302693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.302693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.749859 (E_RNA) where: Base-Base interactions energy: -487.165 where: short stacking energy: -216.251 Base-Backbone interact. energy: 1.088 local terms energy: -249.673340 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -64.481 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -694.854693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.854693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.536690 (E_RNA) where: Base-Base interactions energy: -480.315 where: short stacking energy: -186.224 Base-Backbone interact. energy: 3.671 local terms energy: -227.892672 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 9.682 (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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -614.030754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.030754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.625566 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -169.061 Base-Backbone interact. energy: 1.156 local terms energy: -194.884915 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 7.595 (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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1028.405232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.405232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.562674 (E_RNA) where: Base-Base interactions energy: -705.371 where: short stacking energy: -297.799 Base-Backbone interact. energy: -1.736 local terms energy: -321.456086 where: bonds (distance) C4'-P energy: -57.541 bonds (distance) P-C4' energy: -62.247 flat angles C4'-P-C4' energy: -67.856 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -83.280 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1011.380248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.380248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.010645 (E_RNA) where: Base-Base interactions energy: -687.831 where: short stacking energy: -305.362 Base-Backbone interact. energy: -0.325 local terms energy: -323.855106 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -62.733 flat angles P-C4'-P energy: -49.217 tors. eta vs tors. theta energy: -90.236 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -978.739201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.739201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.724188 (E_RNA) where: Base-Base interactions energy: -688.561 where: short stacking energy: -304.817 Base-Backbone interact. energy: 0.847 local terms energy: -293.009833 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -63.445 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -82.405 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -956.705161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.705161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.847546 (E_RNA) where: Base-Base interactions energy: -658.359 where: short stacking energy: -287.989 Base-Backbone interact. energy: -1.830 local terms energy: -296.658150 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -62.566 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -84.343 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -960.399958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.399958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.969789 (E_RNA) where: Base-Base interactions energy: -660.583 where: short stacking energy: -289.190 Base-Backbone interact. energy: -0.030 local terms energy: -300.357502 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -83.812 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: 101 Temperature: 1.150000 Total energy: -888.331065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.331065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.417864 (E_RNA) where: Base-Base interactions energy: -609.406 where: short stacking energy: -260.786 Base-Backbone interact. energy: -2.165 local terms energy: -278.846987 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -63.157 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -74.295 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -876.151665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.151665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.096662 (E_RNA) where: Base-Base interactions energy: -604.560 where: short stacking energy: -234.397 Base-Backbone interact. energy: -0.912 local terms energy: -272.624338 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -71.162 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -753.619076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.619076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.471442 (E_RNA) where: Base-Base interactions energy: -507.056 where: short stacking energy: -214.618 Base-Backbone interact. energy: -0.595 local terms energy: -246.821308 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -69.724 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -683.523362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.523362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.526513 (E_RNA) where: Base-Base interactions energy: -476.355 where: short stacking energy: -184.469 Base-Backbone interact. energy: 1.164 local terms energy: -218.335528 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -55.982 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 10.003 (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: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -687.383116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.383116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.708297 (E_RNA) where: Base-Base interactions energy: -475.253 where: short stacking energy: -190.804 Base-Backbone interact. energy: -0.945 local terms energy: -213.510361 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1043.006166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.006166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.285423 (E_RNA) where: Base-Base interactions energy: -724.435 where: short stacking energy: -314.177 Base-Backbone interact. energy: -1.442 local terms energy: -317.407881 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -88.148 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1009.956047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.956047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.240550 (E_RNA) where: Base-Base interactions energy: -703.394 where: short stacking energy: -308.547 Base-Backbone interact. energy: -2.297 local terms energy: -304.549001 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -60.679 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -85.654 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: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -984.502575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.502575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.017666 (E_RNA) where: Base-Base interactions energy: -674.503 where: short stacking energy: -282.451 Base-Backbone interact. energy: 2.108 local terms energy: -313.623577 where: bonds (distance) C4'-P energy: -60.137 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -83.237 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -942.835260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.835260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.208616 (E_RNA) where: Base-Base interactions energy: -646.477 where: short stacking energy: -279.692 Base-Backbone interact. energy: -0.480 local terms energy: -298.251910 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -64.292 flat angles C4'-P-C4' energy: -66.066 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -83.610 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -950.543118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.543118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.050231 (E_RNA) where: Base-Base interactions energy: -665.890 where: short stacking energy: -295.897 Base-Backbone interact. energy: -0.542 local terms energy: -284.618032 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -83.241 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: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -881.257431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.257431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.131664 (E_RNA) where: Base-Base interactions energy: -611.873 where: short stacking energy: -246.298 Base-Backbone interact. energy: -0.289 local terms energy: -271.969404 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -76.961 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -800.797046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.797046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.142633 (E_RNA) where: Base-Base interactions energy: -544.311 where: short stacking energy: -240.233 Base-Backbone interact. energy: -0.384 local terms energy: -256.448027 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -58.309 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: 102 Temperature: 1.250000 Total energy: -836.440328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.440328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.337863 (E_RNA) where: Base-Base interactions energy: -589.232 where: short stacking energy: -259.965 Base-Backbone interact. energy: -2.605 local terms energy: -246.500561 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -80.571 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -665.605867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.605867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.751183 (E_RNA) where: Base-Base interactions energy: -471.540 where: short stacking energy: -191.667 Base-Backbone interact. energy: 4.129 local terms energy: -209.339703 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 11.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -648.029229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.029229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.048136 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -190.767 Base-Backbone interact. energy: -0.173 local terms energy: -217.526090 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 4.019 (S_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: 103 Temperature: 0.900000 Total energy: -1019.569643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.569643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.057249 (E_RNA) where: Base-Base interactions energy: -706.034 where: short stacking energy: -306.669 Base-Backbone interact. energy: -1.030 local terms energy: -312.992793 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -72.525 flat angles P-C4'-P energy: -49.514 tors. eta vs tors. theta energy: -83.890 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: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1001.985358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.985358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.375976 (E_RNA) where: Base-Base interactions energy: -685.474 where: short stacking energy: -301.849 Base-Backbone interact. energy: 2.675 local terms energy: -319.576659 where: bonds (distance) C4'-P energy: -63.273 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -45.164 tors. eta vs tors. theta energy: -89.137 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1002.133580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.133580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.661464 (E_RNA) where: Base-Base interactions energy: -680.919 where: short stacking energy: -291.849 Base-Backbone interact. energy: -1.171 local terms energy: -321.571086 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -51.057 tors. eta vs tors. theta energy: -88.514 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -976.730164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.730164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.151829 (E_RNA) where: Base-Base interactions energy: -660.694 where: short stacking energy: -283.035 Base-Backbone interact. energy: -1.347 local terms energy: -315.110734 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -67.883 flat angles P-C4'-P energy: -49.283 tors. eta vs tors. theta energy: -88.328 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -938.272781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.272781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.810289 (E_RNA) where: Base-Base interactions energy: -667.953 where: short stacking energy: -275.061 Base-Backbone interact. energy: 0.463 local terms energy: -272.320200 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -78.314 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -907.405484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.405484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.070427 (E_RNA) where: Base-Base interactions energy: -639.701 where: short stacking energy: -264.911 Base-Backbone interact. energy: -0.611 local terms energy: -269.758981 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -73.065 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -792.470269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.470269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.516746 (E_RNA) where: Base-Base interactions energy: -525.725 where: short stacking energy: -233.189 Base-Backbone interact. energy: -1.657 local terms energy: -266.134687 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -800.881029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.881029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.051228 (E_RNA) where: Base-Base interactions energy: -546.945 where: short stacking energy: -229.614 Base-Backbone interact. energy: 0.907 local terms energy: -258.012565 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -67.620 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -668.795331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.795331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.454296 (E_RNA) where: Base-Base interactions energy: -479.201 where: short stacking energy: -209.718 Base-Backbone interact. energy: -0.477 local terms energy: -193.776070 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 4.659 (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: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -677.586812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.586812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.384070 (E_RNA) where: Base-Base interactions energy: -475.259 where: short stacking energy: -208.338 Base-Backbone interact. energy: -1.320 local terms energy: -205.804846 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: 4.797 (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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1017.553545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.553545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.696330 (E_RNA) where: Base-Base interactions energy: -705.620 where: short stacking energy: -306.431 Base-Backbone interact. energy: -1.507 local terms energy: -310.568824 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -66.934 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -90.257 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1014.265672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.265672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.420454 (E_RNA) where: Base-Base interactions energy: -709.847 where: short stacking energy: -308.625 Base-Backbone interact. energy: -0.519 local terms energy: -304.054865 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -64.590 flat angles C4'-P-C4' energy: -64.481 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -85.859 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -977.840267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.840267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.917998 (E_RNA) where: Base-Base interactions energy: -681.735 where: short stacking energy: -290.624 Base-Backbone interact. energy: -1.997 local terms energy: -297.186713 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -68.975 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -85.846 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -963.017871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.017871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.744495 (E_RNA) where: Base-Base interactions energy: -665.234 where: short stacking energy: -294.408 Base-Backbone interact. energy: -1.780 local terms energy: -296.730930 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -84.421 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: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -938.569830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.569830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.315386 (E_RNA) where: Base-Base interactions energy: -653.507 where: short stacking energy: -269.941 Base-Backbone interact. energy: -1.955 local terms energy: -284.852555 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -77.271 Dist. restrs. and SS energy: 1.746 (S_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: 104 Temperature: 1.150000 Total energy: -925.694821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.694821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.015735 (E_RNA) where: Base-Base interactions energy: -662.983 where: short stacking energy: -277.352 Base-Backbone interact. energy: -0.870 local terms energy: -264.162063 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -77.596 Dist. restrs. and SS energy: 2.321 (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: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -796.438818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.438818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.506385 (E_RNA) where: Base-Base interactions energy: -554.450 where: short stacking energy: -226.644 Base-Backbone interact. energy: 0.920 local terms energy: -247.976329 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -64.313 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -780.205371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.205371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.835791 (E_RNA) where: Base-Base interactions energy: -518.828 where: short stacking energy: -228.606 Base-Backbone interact. energy: 2.857 local terms energy: -264.865565 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -687.258297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.258297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.689911 (E_RNA) where: Base-Base interactions energy: -457.759 where: short stacking energy: -189.852 Base-Backbone interact. energy: -1.086 local terms energy: -230.844709 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 2.432 (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: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -628.361070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.361070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.787177 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -186.246 Base-Backbone interact. energy: -0.724 local terms energy: -213.049847 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1023.954579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.954579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.694357 (E_RNA) where: Base-Base interactions energy: -696.246 where: short stacking energy: -306.050 Base-Backbone interact. energy: -0.504 local terms energy: -327.943857 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -71.137 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -92.282 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1004.177203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.177203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.159330 (E_RNA) where: Base-Base interactions energy: -686.290 where: short stacking energy: -296.857 Base-Backbone interact. energy: -0.156 local terms energy: -319.713954 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -68.955 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -87.999 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -984.049896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.049896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.755759 (E_RNA) where: Base-Base interactions energy: -678.997 where: short stacking energy: -298.734 Base-Backbone interact. energy: 1.698 local terms energy: -307.456456 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -63.718 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -89.370 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -995.808572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.808572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.938108 (E_RNA) where: Base-Base interactions energy: -694.113 where: short stacking energy: -305.231 Base-Backbone interact. energy: 2.679 local terms energy: -304.504708 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -86.107 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -936.629159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.629159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.163094 (E_RNA) where: Base-Base interactions energy: -652.918 where: short stacking energy: -272.150 Base-Backbone interact. energy: 2.651 local terms energy: -287.895788 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -67.647 flat angles C4'-P-C4' energy: -62.805 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -81.633 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -925.016418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.016418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.721933 (E_RNA) where: Base-Base interactions energy: -642.478 where: short stacking energy: -267.800 Base-Backbone interact. energy: -0.142 local terms energy: -285.102033 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -86.061 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -800.391687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.391687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.440787 (E_RNA) where: Base-Base interactions energy: -555.177 where: short stacking energy: -235.913 Base-Backbone interact. energy: -0.619 local terms energy: -248.645213 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -736.436970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.436970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.762052 (E_RNA) where: Base-Base interactions energy: -514.673 where: short stacking energy: -219.866 Base-Backbone interact. energy: -0.080 local terms energy: -222.008904 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -54.083 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -718.049509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.049509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.143785 (E_RNA) where: Base-Base interactions energy: -473.248 where: short stacking energy: -211.895 Base-Backbone interact. energy: -0.342 local terms energy: -246.554131 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -54.699 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -680.045636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.045636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.257764 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -196.182 Base-Backbone interact. energy: -1.515 local terms energy: -245.370571 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1014.021479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.021479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.411221 (E_RNA) where: Base-Base interactions energy: -702.036 where: short stacking energy: -303.284 Base-Backbone interact. energy: -1.716 local terms energy: -310.659042 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -62.889 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -90.418 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1010.745529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.745529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.612576 (E_RNA) where: Base-Base interactions energy: -699.664 where: short stacking energy: -300.231 Base-Backbone interact. energy: -1.110 local terms energy: -311.838548 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -64.250 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -86.115 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -988.529207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.529207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.903332 (E_RNA) where: Base-Base interactions energy: -687.677 where: short stacking energy: -289.374 Base-Backbone interact. energy: 1.692 local terms energy: -302.918362 where: bonds (distance) C4'-P energy: -62.641 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -85.424 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -976.386338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.386338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.924983 (E_RNA) where: Base-Base interactions energy: -686.586 where: short stacking energy: -295.441 Base-Backbone interact. energy: -0.465 local terms energy: -289.873649 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -82.533 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -950.462598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.462598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.055256 (E_RNA) where: Base-Base interactions energy: -666.577 where: short stacking energy: -286.504 Base-Backbone interact. energy: -1.072 local terms energy: -286.405921 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -79.341 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -925.093435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.093435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.857276 (E_RNA) where: Base-Base interactions energy: -640.028 where: short stacking energy: -270.386 Base-Backbone interact. energy: -1.581 local terms energy: -285.248281 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -87.239 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -757.989104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.989104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.325866 (E_RNA) where: Base-Base interactions energy: -520.725 where: short stacking energy: -216.993 Base-Backbone interact. energy: -1.712 local terms energy: -236.889467 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -781.455207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.455207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.645853 (E_RNA) where: Base-Base interactions energy: -544.483 where: short stacking energy: -224.468 Base-Backbone interact. energy: 9.624 local terms energy: -249.787331 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -742.088213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.088213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.588824 (E_RNA) where: Base-Base interactions energy: -504.920 where: short stacking energy: -212.967 Base-Backbone interact. energy: -0.609 local terms energy: -239.060406 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -707.110165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.110165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.340037 (E_RNA) where: Base-Base interactions energy: -464.569 where: short stacking energy: -201.014 Base-Backbone interact. energy: -0.647 local terms energy: -243.124457 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1020.150412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.150412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.498128 (E_RNA) where: Base-Base interactions energy: -716.943 where: short stacking energy: -310.554 Base-Backbone interact. energy: -0.467 local terms energy: -303.088015 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -67.727 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -90.929 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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1000.754094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.754094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.399124 (E_RNA) where: Base-Base interactions energy: -700.261 where: short stacking energy: -310.782 Base-Backbone interact. energy: -1.048 local terms energy: -301.089899 where: bonds (distance) C4'-P energy: -60.901 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -60.626 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -87.697 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -964.105980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.105980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.458936 (E_RNA) where: Base-Base interactions energy: -667.890 where: short stacking energy: -282.819 Base-Backbone interact. energy: 1.828 local terms energy: -298.397684 where: bonds (distance) C4'-P energy: -57.209 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -62.228 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -78.433 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: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -974.894264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.894264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.460286 (E_RNA) where: Base-Base interactions energy: -683.014 where: short stacking energy: -295.106 Base-Backbone interact. energy: -1.796 local terms energy: -290.651052 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -78.001 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: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -939.904552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.904552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.692229 (E_RNA) where: Base-Base interactions energy: -655.047 where: short stacking energy: -272.137 Base-Backbone interact. energy: -0.569 local terms energy: -289.076001 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -85.658 Dist. restrs. and SS energy: 4.788 (S_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: 107 Temperature: 1.150000 Total energy: -898.683549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.683549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.206341 (E_RNA) where: Base-Base interactions energy: -632.915 where: short stacking energy: -263.338 Base-Backbone interact. energy: -1.133 local terms energy: -267.158178 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -76.333 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -752.528023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.528023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.309854 (E_RNA) where: Base-Base interactions energy: -519.037 where: short stacking energy: -222.647 Base-Backbone interact. energy: -1.472 local terms energy: -236.800684 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -791.834551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.834551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.908781 (E_RNA) where: Base-Base interactions energy: -530.354 where: short stacking energy: -215.860 Base-Backbone interact. energy: -0.409 local terms energy: -265.145341 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -61.454 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -710.523391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.523391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.204887 (E_RNA) where: Base-Base interactions energy: -478.536 where: short stacking energy: -203.031 Base-Backbone interact. energy: 1.019 local terms energy: -235.687533 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -59.271 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -668.002076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.002076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.679868 (E_RNA) where: Base-Base interactions energy: -471.734 where: short stacking energy: -204.834 Base-Backbone interact. energy: -1.650 local terms energy: -195.295652 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1019.125694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.125694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.630353 (E_RNA) where: Base-Base interactions energy: -707.798 where: short stacking energy: -309.335 Base-Backbone interact. energy: -0.687 local terms energy: -311.145463 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -92.189 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -995.134307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.134307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.793144 (E_RNA) where: Base-Base interactions energy: -694.840 where: short stacking energy: -300.711 Base-Backbone interact. energy: 2.693 local terms energy: -305.645779 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -66.163 flat angles P-C4'-P energy: -47.541 tors. eta vs tors. theta energy: -80.254 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1001.155065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.155065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.600440 (E_RNA) where: Base-Base interactions energy: -697.836 where: short stacking energy: -311.880 Base-Backbone interact. energy: -0.717 local terms energy: -303.046946 where: bonds (distance) C4'-P energy: -57.152 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -62.114 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -90.600 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -978.960596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.960596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.421752 (E_RNA) where: Base-Base interactions energy: -686.992 where: short stacking energy: -287.735 Base-Backbone interact. energy: -2.150 local terms energy: -290.280146 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -82.737 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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -930.956260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.956260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.804073 (E_RNA) where: Base-Base interactions energy: -640.989 where: short stacking energy: -284.501 Base-Backbone interact. energy: -0.468 local terms energy: -291.347054 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -66.988 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -82.081 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -909.205391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.205391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.133567 (E_RNA) where: Base-Base interactions energy: -638.483 where: short stacking energy: -258.562 Base-Backbone interact. energy: 0.435 local terms energy: -273.085845 where: bonds (distance) C4'-P energy: -59.444 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -80.887 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -785.469112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.469112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.864172 (E_RNA) where: Base-Base interactions energy: -535.585 where: short stacking energy: -221.686 Base-Backbone interact. energy: -2.182 local terms energy: -252.097819 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -740.265830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.265830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.526323 (E_RNA) where: Base-Base interactions energy: -523.900 where: short stacking energy: -213.442 Base-Backbone interact. energy: -0.999 local terms energy: -217.627322 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -674.859396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.859396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.579767 (E_RNA) where: Base-Base interactions energy: -467.133 where: short stacking energy: -202.555 Base-Backbone interact. energy: 5.244 local terms energy: -214.691438 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -683.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.868936 (E_RNA) where: Base-Base interactions energy: -484.943 where: short stacking energy: -227.288 Base-Backbone interact. energy: -1.109 local terms energy: -199.816930 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1026.187952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.187952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.775236 (E_RNA) where: Base-Base interactions energy: -705.800 where: short stacking energy: -313.197 Base-Backbone interact. energy: -0.799 local terms energy: -320.175879 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -68.903 flat angles P-C4'-P energy: -48.408 tors. eta vs tors. theta energy: -94.105 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: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -999.218836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.218836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.474183 (E_RNA) where: Base-Base interactions energy: -692.504 where: short stacking energy: -281.172 Base-Backbone interact. energy: -1.411 local terms energy: -305.559629 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -49.674 tors. eta vs tors. theta energy: -78.860 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -974.245092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.245092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.815141 (E_RNA) where: Base-Base interactions energy: -671.365 where: short stacking energy: -289.991 Base-Backbone interact. energy: -1.978 local terms energy: -302.472523 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -67.856 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -82.654 Dist. restrs. and SS energy: 1.570 (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: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -988.081312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.081312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.621928 (E_RNA) where: Base-Base interactions energy: -698.467 where: short stacking energy: -305.808 Base-Backbone interact. energy: -0.718 local terms energy: -289.437282 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -84.817 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -953.139003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.139003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.372545 (E_RNA) where: Base-Base interactions energy: -649.708 where: short stacking energy: -282.355 Base-Backbone interact. energy: -1.971 local terms energy: -303.693687 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -83.503 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -877.186633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.186633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.540913 (E_RNA) where: Base-Base interactions energy: -618.757 where: short stacking energy: -256.836 Base-Backbone interact. energy: -1.070 local terms energy: -262.713907 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -81.172 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -817.755815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.755815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.225209 (E_RNA) where: Base-Base interactions energy: -545.999 where: short stacking energy: -241.520 Base-Backbone interact. energy: -1.306 local terms energy: -273.920002 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -72.728 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -754.893353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.893353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.333894 (E_RNA) where: Base-Base interactions energy: -504.072 where: short stacking energy: -201.377 Base-Backbone interact. energy: -1.697 local terms energy: -250.565193 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -680.924449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.924449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.913706 (E_RNA) where: Base-Base interactions energy: -469.318 where: short stacking energy: -206.110 Base-Backbone interact. energy: -0.982 local terms energy: -212.613888 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -57.285 Dist. restrs. and SS energy: 1.989 (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: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -653.314028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.314028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.799635 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -190.541 Base-Backbone interact. energy: -1.171 local terms energy: -225.688140 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1007.328222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.328222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.444185 (E_RNA) where: Base-Base interactions energy: -690.710 where: short stacking energy: -303.123 Base-Backbone interact. energy: 0.632 local terms energy: -319.365783 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -64.188 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -91.389 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1019.043044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.043044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.759125 (E_RNA) where: Base-Base interactions energy: -714.299 where: short stacking energy: -305.411 Base-Backbone interact. energy: -0.577 local terms energy: -304.882869 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -67.339 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -83.320 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1000.995998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.995998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.548785 (E_RNA) where: Base-Base interactions energy: -680.524 where: short stacking energy: -298.670 Base-Backbone interact. energy: -2.905 local terms energy: -318.119798 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -91.928 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -954.280406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.280406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.533716 (E_RNA) where: Base-Base interactions energy: -660.955 where: short stacking energy: -270.960 Base-Backbone interact. energy: -1.541 local terms energy: -294.038292 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -79.951 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -943.465284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.465284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.841705 (E_RNA) where: Base-Base interactions energy: -656.968 where: short stacking energy: -266.517 Base-Backbone interact. energy: 5.805 local terms energy: -292.678989 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -66.254 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -82.890 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -879.007081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.007081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.927841 (E_RNA) where: Base-Base interactions energy: -616.204 where: short stacking energy: -249.187 Base-Backbone interact. energy: -0.959 local terms energy: -265.765207 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -83.100 Dist. restrs. and SS energy: 3.921 (S_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: 110 Temperature: 1.200000 Total energy: -835.123869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.123869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.833411 (E_RNA) where: Base-Base interactions energy: -557.777 where: short stacking energy: -238.873 Base-Backbone interact. energy: -0.099 local terms energy: -280.957857 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -71.350 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -717.218093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.218093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.578089 (E_RNA) where: Base-Base interactions energy: -509.761 where: short stacking energy: -205.088 Base-Backbone interact. energy: -1.727 local terms energy: -209.089913 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -716.938084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.938084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.003607 (E_RNA) where: Base-Base interactions energy: -483.272 where: short stacking energy: -203.286 Base-Backbone interact. energy: -0.907 local terms energy: -234.824557 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -702.762744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.762744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.590181 (E_RNA) where: Base-Base interactions energy: -484.603 where: short stacking energy: -207.508 Base-Backbone interact. energy: 1.603 local terms energy: -220.590326 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -58.636 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1000.418542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.418542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.142116 (E_RNA) where: Base-Base interactions energy: -689.681 where: short stacking energy: -295.697 Base-Backbone interact. energy: -2.241 local terms energy: -310.220201 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -68.837 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -85.431 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1021.664731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.664731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.938603 (E_RNA) where: Base-Base interactions energy: -700.940 where: short stacking energy: -301.304 Base-Backbone interact. energy: -1.054 local terms energy: -319.944011 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -45.175 tors. eta vs tors. theta energy: -88.671 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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -994.928332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.928332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.010310 (E_RNA) where: Base-Base interactions energy: -679.206 where: short stacking energy: -298.048 Base-Backbone interact. energy: -0.400 local terms energy: -315.404519 where: bonds (distance) C4'-P energy: -56.878 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -88.920 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -949.775858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.775858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.241602 (E_RNA) where: Base-Base interactions energy: -656.336 where: short stacking energy: -286.544 Base-Backbone interact. energy: -0.825 local terms energy: -293.080310 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -84.229 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: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -944.177378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.177378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.743449 (E_RNA) where: Base-Base interactions energy: -664.754 where: short stacking energy: -283.476 Base-Backbone interact. energy: -0.483 local terms energy: -280.505721 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -65.546 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -79.080 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -907.105543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.105543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.730927 (E_RNA) where: Base-Base interactions energy: -641.855 where: short stacking energy: -277.324 Base-Backbone interact. energy: -0.572 local terms energy: -268.304658 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -78.030 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -811.150931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.150931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.169302 (E_RNA) where: Base-Base interactions energy: -586.271 where: short stacking energy: -237.144 Base-Backbone interact. energy: 0.233 local terms energy: -231.131640 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -732.559832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.559832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.789719 (E_RNA) where: Base-Base interactions energy: -485.545 where: short stacking energy: -208.469 Base-Backbone interact. energy: -0.946 local terms energy: -249.298808 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -57.390 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: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -725.119384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.119384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.820383 (E_RNA) where: Base-Base interactions energy: -508.575 where: short stacking energy: -212.045 Base-Backbone interact. energy: -1.992 local terms energy: -217.253865 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -57.434 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -680.356414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.356414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.036310 (E_RNA) where: Base-Base interactions energy: -453.313 where: short stacking energy: -188.783 Base-Backbone interact. energy: -1.255 local terms energy: -226.468633 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -52.745 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: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1025.652668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.652668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.018115 (E_RNA) where: Base-Base interactions energy: -717.130 where: short stacking energy: -307.727 Base-Backbone interact. energy: -1.930 local terms energy: -306.958392 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -62.083 flat angles C4'-P-C4' energy: -65.335 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -87.395 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -978.150207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.150207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.953622 (E_RNA) where: Base-Base interactions energy: -686.586 where: short stacking energy: -291.526 Base-Backbone interact. energy: -0.914 local terms energy: -292.454052 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -82.234 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -978.163755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.163755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.645064 (E_RNA) where: Base-Base interactions energy: -691.367 where: short stacking energy: -299.507 Base-Backbone interact. energy: 1.030 local terms energy: -288.307770 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -67.362 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -83.065 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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -966.861836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.861836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.279533 (E_RNA) where: Base-Base interactions energy: -671.620 where: short stacking energy: -292.742 Base-Backbone interact. energy: 2.334 local terms energy: -297.993229 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -66.774 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -89.053 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -919.497954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.497954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.669878 (E_RNA) where: Base-Base interactions energy: -635.536 where: short stacking energy: -268.177 Base-Backbone interact. energy: -2.140 local terms energy: -284.993590 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -88.975 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -912.599095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.599095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.527674 (E_RNA) where: Base-Base interactions energy: -615.904 where: short stacking energy: -251.246 Base-Backbone interact. energy: -1.485 local terms energy: -297.138041 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -77.195 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -789.410003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.410003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.029489 (E_RNA) where: Base-Base interactions energy: -535.664 where: short stacking energy: -220.035 Base-Backbone interact. energy: -1.298 local terms energy: -253.067494 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -60.209 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -809.741175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.741175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.300011 (E_RNA) where: Base-Base interactions energy: -562.037 where: short stacking energy: -233.796 Base-Backbone interact. energy: -0.974 local terms energy: -249.288902 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -62.717 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -715.962539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.962539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.811309 (E_RNA) where: Base-Base interactions energy: -482.912 where: short stacking energy: -200.624 Base-Backbone interact. energy: -0.932 local terms energy: -234.966699 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -56.076 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -654.233210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.233210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.743412 (E_RNA) where: Base-Base interactions energy: -447.318 where: short stacking energy: -181.439 Base-Backbone interact. energy: 0.501 local terms energy: -209.926828 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1033.983779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.983779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.208082 (E_RNA) where: Base-Base interactions energy: -721.280 where: short stacking energy: -308.478 Base-Backbone interact. energy: -0.290 local terms energy: -312.638471 where: bonds (distance) C4'-P energy: -69.030 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -46.058 tors. eta vs tors. theta energy: -80.518 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -974.981483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.981483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.755915 (E_RNA) where: Base-Base interactions energy: -687.185 where: short stacking energy: -285.689 Base-Backbone interact. energy: -0.526 local terms energy: -289.045224 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -64.090 flat angles P-C4'-P energy: -45.166 tors. eta vs tors. theta energy: -79.659 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -997.712858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.712858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.180101 (E_RNA) where: Base-Base interactions energy: -678.261 where: short stacking energy: -302.153 Base-Backbone interact. energy: 0.666 local terms energy: -320.585975 where: bonds (distance) C4'-P energy: -58.636 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -94.497 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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -987.902316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.902316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.093087 (E_RNA) where: Base-Base interactions energy: -681.158 where: short stacking energy: -288.402 Base-Backbone interact. energy: 0.401 local terms energy: -307.336063 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -66.878 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -86.770 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -920.214556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.214556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.876901 (E_RNA) where: Base-Base interactions energy: -637.196 where: short stacking energy: -277.781 Base-Backbone interact. energy: 4.205 local terms energy: -288.885611 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -61.482 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -82.522 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -907.269641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.269641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.540821 (E_RNA) where: Base-Base interactions energy: -643.520 where: short stacking energy: -266.027 Base-Backbone interact. energy: -0.321 local terms energy: -265.700317 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -76.742 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -800.308515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.308515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.114901 (E_RNA) where: Base-Base interactions energy: -549.627 where: short stacking energy: -246.199 Base-Backbone interact. energy: -0.440 local terms energy: -251.048275 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -71.881 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -800.405817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.405817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.187123 (E_RNA) where: Base-Base interactions energy: -557.061 where: short stacking energy: -224.630 Base-Backbone interact. energy: 0.078 local terms energy: -247.203677 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -59.716 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: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -701.588014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.588014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.003625 (E_RNA) where: Base-Base interactions energy: -479.239 where: short stacking energy: -215.508 Base-Backbone interact. energy: -0.468 local terms energy: -224.296407 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: 2.416 (S_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: 113 Temperature: 1.350000 Total energy: -661.787169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.787169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.351619 (E_RNA) where: Base-Base interactions energy: -450.470 where: short stacking energy: -184.253 Base-Backbone interact. energy: -1.121 local terms energy: -213.760815 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1014.030010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.030010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.829010 (E_RNA) where: Base-Base interactions energy: -706.295 where: short stacking energy: -295.490 Base-Backbone interact. energy: -1.400 local terms energy: -308.134179 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -87.773 Dist. restrs. and SS energy: 1.799 (S_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: 114 Temperature: 0.950000 Total energy: -1003.126028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.126028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.281206 (E_RNA) where: Base-Base interactions energy: -697.064 where: short stacking energy: -290.673 Base-Backbone interact. energy: -0.771 local terms energy: -305.445877 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -84.751 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -989.723979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.723979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.520534 (E_RNA) where: Base-Base interactions energy: -695.807 where: short stacking energy: -308.431 Base-Backbone interact. energy: -1.079 local terms energy: -293.634453 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -91.586 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -934.746558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.746558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.333247 (E_RNA) where: Base-Base interactions energy: -645.081 where: short stacking energy: -276.728 Base-Backbone interact. energy: 1.417 local terms energy: -291.669289 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -67.990 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -85.328 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: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -952.397986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.397986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.131564 (E_RNA) where: Base-Base interactions energy: -669.922 where: short stacking energy: -283.337 Base-Backbone interact. energy: -0.615 local terms energy: -288.594092 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -67.871 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -85.298 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -908.254647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.254647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.607163 (E_RNA) where: Base-Base interactions energy: -623.525 where: short stacking energy: -271.679 Base-Backbone interact. energy: -0.426 local terms energy: -286.655600 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -85.611 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -797.329637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.329637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.786924 (E_RNA) where: Base-Base interactions energy: -546.224 where: short stacking energy: -250.917 Base-Backbone interact. energy: -1.545 local terms energy: -250.018289 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -68.925 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -760.423168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.423168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.697074 (E_RNA) where: Base-Base interactions energy: -528.065 where: short stacking energy: -220.967 Base-Backbone interact. energy: -1.428 local terms energy: -233.204430 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -56.694 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -704.463184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.463184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.498701 (E_RNA) where: Base-Base interactions energy: -498.911 where: short stacking energy: -207.596 Base-Backbone interact. energy: -1.076 local terms energy: -205.511340 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -663.696207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.696207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.084411 (E_RNA) where: Base-Base interactions energy: -456.383 where: short stacking energy: -188.806 Base-Backbone interact. energy: 0.349 local terms energy: -210.049882 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 2.388 (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: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1021.698257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.698257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.544552 (E_RNA) where: Base-Base interactions energy: -706.660 where: short stacking energy: -305.993 Base-Backbone interact. energy: 0.263 local terms energy: -317.147277 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -91.314 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1004.730594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.730594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.927954 (E_RNA) where: Base-Base interactions energy: -696.352 where: short stacking energy: -304.040 Base-Backbone interact. energy: -0.206 local terms energy: -308.369901 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -69.069 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -81.537 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -998.019247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.019247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.651939 (E_RNA) where: Base-Base interactions energy: -696.392 where: short stacking energy: -295.987 Base-Backbone interact. energy: -2.600 local terms energy: -299.659158 where: bonds (distance) C4'-P energy: -59.532 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -79.609 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: 115 Temperature: 1.050000 Total energy: -949.333797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.333797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.918613 (E_RNA) where: Base-Base interactions energy: -673.022 where: short stacking energy: -282.665 Base-Backbone interact. energy: -0.780 local terms energy: -280.115963 where: bonds (distance) C4'-P energy: -54.783 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -73.026 Dist. restrs. and SS energy: 4.585 (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: 115 Temperature: 1.100000 Total energy: -902.784647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.784647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.401152 (E_RNA) where: Base-Base interactions energy: -640.240 where: short stacking energy: -276.802 Base-Backbone interact. energy: -0.346 local terms energy: -262.815403 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -77.035 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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -899.738790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.738790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.142962 (E_RNA) where: Base-Base interactions energy: -631.196 where: short stacking energy: -259.845 Base-Backbone interact. energy: -1.108 local terms energy: -269.838748 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -73.774 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -784.382453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.382453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.645888 (E_RNA) where: Base-Base interactions energy: -529.192 where: short stacking energy: -232.495 Base-Backbone interact. energy: -1.066 local terms energy: -254.388626 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -763.834360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.834360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.139644 (E_RNA) where: Base-Base interactions energy: -516.993 where: short stacking energy: -218.278 Base-Backbone interact. energy: -0.334 local terms energy: -246.812934 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -786.622912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.622912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.139320 (E_RNA) where: Base-Base interactions energy: -545.535 where: short stacking energy: -234.377 Base-Backbone interact. energy: 2.168 local terms energy: -246.772829 where: bonds (distance) C4'-P energy: -60.567 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -62.270 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: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -665.200167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.200167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.723322 (E_RNA) where: Base-Base interactions energy: -472.042 where: short stacking energy: -204.039 Base-Backbone interact. energy: 0.282 local terms energy: -195.964043 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1019.190044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.190044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.461374 (E_RNA) where: Base-Base interactions energy: -714.021 where: short stacking energy: -288.893 Base-Backbone interact. energy: -0.585 local terms energy: -306.855787 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -66.758 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -86.066 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1011.576422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.576422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.047232 (E_RNA) where: Base-Base interactions energy: -698.845 where: short stacking energy: -303.555 Base-Backbone interact. energy: -2.093 local terms energy: -311.109193 where: bonds (distance) C4'-P energy: -62.651 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -84.011 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -995.437297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.437297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.373648 (E_RNA) where: Base-Base interactions energy: -674.669 where: short stacking energy: -296.764 Base-Backbone interact. energy: -1.648 local terms energy: -320.056643 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -66.673 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -92.177 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: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -971.589100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.589100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.884014 (E_RNA) where: Base-Base interactions energy: -686.002 where: short stacking energy: -294.978 Base-Backbone interact. energy: -0.156 local terms energy: -289.726289 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -63.539 flat angles P-C4'-P energy: -46.756 tors. eta vs tors. theta energy: -80.610 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -924.795180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.795180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.920787 (E_RNA) where: Base-Base interactions energy: -642.043 where: short stacking energy: -277.965 Base-Backbone interact. energy: 0.974 local terms energy: -284.851871 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -82.714 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -898.483999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.483999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.032447 (E_RNA) where: Base-Base interactions energy: -642.329 where: short stacking energy: -273.964 Base-Backbone interact. energy: 0.091 local terms energy: -256.794307 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -77.443 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -790.028712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.028712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.905106 (E_RNA) where: Base-Base interactions energy: -547.701 where: short stacking energy: -231.478 Base-Backbone interact. energy: -1.226 local terms energy: -241.978925 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -59.542 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -56.841 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -731.887500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.887500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.651639 (E_RNA) where: Base-Base interactions energy: -487.415 where: short stacking energy: -213.422 Base-Backbone interact. energy: 1.780 local terms energy: -247.016675 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -57.314 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -767.319078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.319078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.051801 (E_RNA) where: Base-Base interactions energy: -513.175 where: short stacking energy: -224.196 Base-Backbone interact. energy: -1.343 local terms energy: -254.534380 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -76.271 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -695.443108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.443108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.951108 (E_RNA) where: Base-Base interactions energy: -467.531 where: short stacking energy: -208.611 Base-Backbone interact. energy: -0.887 local terms energy: -229.533226 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1011.997450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.997450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.628429 (E_RNA) where: Base-Base interactions energy: -683.790 where: short stacking energy: -303.525 Base-Backbone interact. energy: -0.856 local terms energy: -328.982382 where: bonds (distance) C4'-P energy: -59.915 bonds (distance) P-C4' energy: -60.621 flat angles C4'-P-C4' energy: -70.313 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -89.376 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1002.281032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.281032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.948936 (E_RNA) where: Base-Base interactions energy: -695.711 where: short stacking energy: -285.348 Base-Backbone interact. energy: -0.858 local terms energy: -306.380790 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -87.648 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -986.756828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.756828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.934662 (E_RNA) where: Base-Base interactions energy: -685.685 where: short stacking energy: -284.297 Base-Backbone interact. energy: -1.045 local terms energy: -301.204223 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -60.579 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -90.158 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -934.491204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.491204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.864389 (E_RNA) where: Base-Base interactions energy: -654.088 where: short stacking energy: -290.212 Base-Backbone interact. energy: -1.993 local terms energy: -281.783807 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -84.288 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -937.767055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.767055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.280771 (E_RNA) where: Base-Base interactions energy: -674.510 where: short stacking energy: -282.199 Base-Backbone interact. energy: 0.675 local terms energy: -266.445738 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -79.613 Dist. restrs. and SS energy: 2.514 (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: 117 Temperature: 1.150000 Total energy: -882.624910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.624910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.228408 (E_RNA) where: Base-Base interactions energy: -625.935 where: short stacking energy: -263.194 Base-Backbone interact. energy: 0.766 local terms energy: -258.059366 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -62.999 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -70.952 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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -808.182750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.182750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.052537 (E_RNA) where: Base-Base interactions energy: -542.344 where: short stacking energy: -233.196 Base-Backbone interact. energy: -1.144 local terms energy: -265.564518 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -75.060 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -766.648142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.648142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.969677 (E_RNA) where: Base-Base interactions energy: -509.326 where: short stacking energy: -219.943 Base-Backbone interact. energy: -1.682 local terms energy: -257.962152 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -64.308 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -750.910550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.910550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.191385 (E_RNA) where: Base-Base interactions energy: -518.804 where: short stacking energy: -220.712 Base-Backbone interact. energy: 0.683 local terms energy: -236.069687 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -642.517611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.517611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.791906 (E_RNA) where: Base-Base interactions energy: -447.114 where: short stacking energy: -189.361 Base-Backbone interact. energy: 0.191 local terms energy: -197.869424 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1036.937679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.937679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.211542 (E_RNA) where: Base-Base interactions energy: -721.640 where: short stacking energy: -316.469 Base-Backbone interact. energy: -2.199 local terms energy: -313.373100 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -67.423 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -90.449 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: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1003.337015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.337015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.649150 (E_RNA) where: Base-Base interactions energy: -690.186 where: short stacking energy: -292.396 Base-Backbone interact. energy: -1.619 local terms energy: -312.843752 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -88.313 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -992.964748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.964748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.346036 (E_RNA) where: Base-Base interactions energy: -694.175 where: short stacking energy: -290.147 Base-Backbone interact. energy: 0.058 local terms energy: -299.228700 where: bonds (distance) C4'-P energy: -62.176 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -86.135 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -937.917249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.917249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.683216 (E_RNA) where: Base-Base interactions energy: -652.980 where: short stacking energy: -276.966 Base-Backbone interact. energy: -0.071 local terms energy: -286.633191 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -58.086 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -80.702 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -923.483801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.483801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.228534 (E_RNA) where: Base-Base interactions energy: -638.668 where: short stacking energy: -267.886 Base-Backbone interact. energy: 2.087 local terms energy: -288.647446 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -67.413 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -78.144 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -898.088992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.088992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.157863 (E_RNA) where: Base-Base interactions energy: -610.629 where: short stacking energy: -261.593 Base-Backbone interact. energy: 0.401 local terms energy: -289.929753 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -76.942 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -754.761869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.761869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.382571 (E_RNA) where: Base-Base interactions energy: -512.670 where: short stacking energy: -223.678 Base-Backbone interact. energy: 0.872 local terms energy: -243.583909 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -55.714 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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -785.960477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.960477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.803979 (E_RNA) where: Base-Base interactions energy: -547.837 where: short stacking energy: -218.417 Base-Backbone interact. energy: -0.214 local terms energy: -239.752453 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -55.722 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -679.078709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.078709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.511590 (E_RNA) where: Base-Base interactions energy: -441.158 where: short stacking energy: -192.254 Base-Backbone interact. energy: -0.774 local terms energy: -237.579565 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -678.042098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.042098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.684266 (E_RNA) where: Base-Base interactions energy: -458.504 where: short stacking energy: -187.875 Base-Backbone interact. energy: -0.613 local terms energy: -221.567462 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1025.866616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.866616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.551704 (E_RNA) where: Base-Base interactions energy: -715.201 where: short stacking energy: -315.030 Base-Backbone interact. energy: -0.191 local terms energy: -311.160065 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -69.708 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -84.213 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1010.875157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.875157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.192503 (E_RNA) where: Base-Base interactions energy: -690.014 where: short stacking energy: -308.860 Base-Backbone interact. energy: -0.935 local terms energy: -320.243197 where: bonds (distance) C4'-P energy: -56.313 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -69.534 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -91.883 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -977.539712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.539712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.288792 (E_RNA) where: Base-Base interactions energy: -677.606 where: short stacking energy: -291.320 Base-Backbone interact. energy: -1.070 local terms energy: -299.612666 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -60.872 flat angles C4'-P-C4' energy: -62.932 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -91.634 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: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -959.138270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.138270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.940332 (E_RNA) where: Base-Base interactions energy: -676.376 where: short stacking energy: -272.680 Base-Backbone interact. energy: -1.151 local terms energy: -285.413718 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -85.623 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -911.268851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.268851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.506256 (E_RNA) where: Base-Base interactions energy: -637.785 where: short stacking energy: -270.746 Base-Backbone interact. energy: -0.819 local terms energy: -274.902230 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -74.805 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -912.415938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.415938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.700059 (E_RNA) where: Base-Base interactions energy: -643.703 where: short stacking energy: -265.958 Base-Backbone interact. energy: -0.660 local terms energy: -269.337012 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -83.531 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -739.681604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.681604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.107490 (E_RNA) where: Base-Base interactions energy: -504.819 where: short stacking energy: -203.085 Base-Backbone interact. energy: -1.178 local terms energy: -235.110991 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -57.229 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -791.754239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.754239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.287470 (E_RNA) where: Base-Base interactions energy: -552.170 where: short stacking energy: -235.474 Base-Backbone interact. energy: -2.811 local terms energy: -239.306848 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: 2.533 (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: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -692.158664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.158664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.871034 (E_RNA) where: Base-Base interactions energy: -474.967 where: short stacking energy: -204.838 Base-Backbone interact. energy: -2.869 local terms energy: -215.035311 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -672.549391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.549391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.024754 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -188.755 Base-Backbone interact. energy: -0.788 local terms energy: -239.924555 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1027.623316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.623316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.670402 (E_RNA) where: Base-Base interactions energy: -710.244 where: short stacking energy: -308.313 Base-Backbone interact. energy: 0.421 local terms energy: -318.848353 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -62.450 flat angles C4'-P-C4' energy: -67.155 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -83.237 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1031.913932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.913932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.213901 (E_RNA) where: Base-Base interactions energy: -723.399 where: short stacking energy: -313.179 Base-Backbone interact. energy: -1.342 local terms energy: -307.473316 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -88.405 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -962.723994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.723994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.796965 (E_RNA) where: Base-Base interactions energy: -678.783 where: short stacking energy: -291.776 Base-Backbone interact. energy: -3.996 local terms energy: -283.017754 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -50.544 tors. eta vs tors. theta energy: -75.926 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -943.334774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.334774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.249067 (E_RNA) where: Base-Base interactions energy: -656.179 where: short stacking energy: -281.250 Base-Backbone interact. energy: -1.320 local terms energy: -287.750110 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -85.758 Dist. restrs. and SS energy: 1.914 (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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -922.988296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.988296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.620355 (E_RNA) where: Base-Base interactions energy: -641.808 where: short stacking energy: -272.120 Base-Backbone interact. energy: -4.019 local terms energy: -279.793198 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -67.282 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -77.768 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -904.823926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.823926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.675916 (E_RNA) where: Base-Base interactions energy: -628.186 where: short stacking energy: -265.294 Base-Backbone interact. energy: -0.677 local terms energy: -276.812019 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -78.448 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -797.456464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.456464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.817170 (E_RNA) where: Base-Base interactions energy: -571.399 where: short stacking energy: -228.846 Base-Backbone interact. energy: -1.422 local terms energy: -226.996725 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -696.112471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.112471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.833805 (E_RNA) where: Base-Base interactions energy: -475.698 where: short stacking energy: -190.891 Base-Backbone interact. energy: -0.686 local terms energy: -221.449558 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 1.721 (S_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: 120 Temperature: 1.300000 Total energy: -685.787170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.787170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.018242 (E_RNA) where: Base-Base interactions energy: -451.472 where: short stacking energy: -194.180 Base-Backbone interact. energy: 2.885 local terms energy: -238.430751 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -644.726528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.726528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.270111 (E_RNA) where: Base-Base interactions energy: -447.941 where: short stacking energy: -184.166 Base-Backbone interact. energy: -0.792 local terms energy: -196.537519 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -38.495 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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1020.213355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.213355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.540396 (E_RNA) where: Base-Base interactions energy: -702.595 where: short stacking energy: -304.973 Base-Backbone interact. energy: -0.570 local terms energy: -317.374870 where: bonds (distance) C4'-P energy: -62.824 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -87.820 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1019.663902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.663902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.926223 (E_RNA) where: Base-Base interactions energy: -716.157 where: short stacking energy: -314.951 Base-Backbone interact. energy: -0.566 local terms energy: -303.202717 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -68.203 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -89.154 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: 121 Temperature: 1.000000 Total energy: -981.623139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.623139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.154544 (E_RNA) where: Base-Base interactions energy: -671.631 where: short stacking energy: -292.395 Base-Backbone interact. energy: -0.431 local terms energy: -312.092604 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -63.762 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -91.609 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -936.621301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.621301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.910896 (E_RNA) where: Base-Base interactions energy: -641.930 where: short stacking energy: -280.956 Base-Backbone interact. energy: -1.807 local terms energy: -295.173407 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -60.910 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -81.707 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -924.412502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.412502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.780314 (E_RNA) where: Base-Base interactions energy: -645.260 where: short stacking energy: -284.761 Base-Backbone interact. energy: 0.650 local terms energy: -282.170527 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -45.682 tors. eta vs tors. theta energy: -81.780 Dist. restrs. and SS energy: 2.368 (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: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -897.080371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.080371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.823111 (E_RNA) where: Base-Base interactions energy: -630.864 where: short stacking energy: -279.693 Base-Backbone interact. energy: -0.698 local terms energy: -266.260826 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -78.588 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -811.328496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.328496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.001264 (E_RNA) where: Base-Base interactions energy: -541.790 where: short stacking energy: -238.117 Base-Backbone interact. energy: -0.513 local terms energy: -271.698107 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -764.969216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.969216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.821988 (E_RNA) where: Base-Base interactions energy: -521.561 where: short stacking energy: -221.374 Base-Backbone interact. energy: -1.151 local terms energy: -243.110017 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -60.681 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -689.608654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.608654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.023513 (E_RNA) where: Base-Base interactions energy: -455.611 where: short stacking energy: -203.055 Base-Backbone interact. energy: -0.823 local terms energy: -233.589464 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -62.776 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -54.814 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: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -678.530883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.530883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.271059 (E_RNA) where: Base-Base interactions energy: -466.245 where: short stacking energy: -192.356 Base-Backbone interact. energy: 1.039 local terms energy: -215.065250 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 1.740 (S_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: -1022.131241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.131241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.162130 (E_RNA) where: Base-Base interactions energy: -706.597 where: short stacking energy: -289.784 Base-Backbone interact. energy: 1.027 local terms energy: -317.592134 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -48.200 tors. eta vs tors. theta energy: -85.952 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1011.413863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.413863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.994562 (E_RNA) where: Base-Base interactions energy: -716.057 where: short stacking energy: -311.854 Base-Backbone interact. energy: 4.211 local terms energy: -300.148274 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -90.492 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: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -980.785866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.785866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.885381 (E_RNA) where: Base-Base interactions energy: -686.596 where: short stacking energy: -302.947 Base-Backbone interact. energy: -1.646 local terms energy: -293.643705 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -91.422 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -963.436586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.436586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.487156 (E_RNA) where: Base-Base interactions energy: -665.734 where: short stacking energy: -278.340 Base-Backbone interact. energy: -2.562 local terms energy: -297.190701 where: bonds (distance) C4'-P energy: -62.108 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -85.220 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -924.982118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.982118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.315591 (E_RNA) where: Base-Base interactions energy: -647.103 where: short stacking energy: -275.521 Base-Backbone interact. energy: -0.601 local terms energy: -277.611598 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -85.109 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: 122 Temperature: 1.150000 Total energy: -888.017199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.017199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.883533 (E_RNA) where: Base-Base interactions energy: -612.588 where: short stacking energy: -250.592 Base-Backbone interact. energy: -1.725 local terms energy: -274.570681 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -60.156 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -74.307 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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -807.108665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.108665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.160751 (E_RNA) where: Base-Base interactions energy: -569.285 where: short stacking energy: -224.588 Base-Backbone interact. energy: -1.083 local terms energy: -238.792413 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -762.643565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.643565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.842333 (E_RNA) where: Base-Base interactions energy: -518.956 where: short stacking energy: -226.382 Base-Backbone interact. energy: -0.706 local terms energy: -243.180674 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -733.438848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.438848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.516227 (E_RNA) where: Base-Base interactions energy: -481.276 where: short stacking energy: -198.077 Base-Backbone interact. energy: -0.136 local terms energy: -253.103958 where: bonds (distance) C4'-P energy: -60.767 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -679.274735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.274735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.172457 (E_RNA) where: Base-Base interactions energy: -456.860 where: short stacking energy: -195.312 Base-Backbone interact. energy: -0.093 local terms energy: -225.219096 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1016.246038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.246038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.446576 (E_RNA) where: Base-Base interactions energy: -693.197 where: short stacking energy: -291.679 Base-Backbone interact. energy: -1.634 local terms energy: -321.615443 where: bonds (distance) C4'-P energy: -66.204 bonds (distance) P-C4' energy: -61.975 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -83.664 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1004.296414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.296414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.593428 (E_RNA) where: Base-Base interactions energy: -691.292 where: short stacking energy: -307.193 Base-Backbone interact. energy: -1.422 local terms energy: -313.879278 where: bonds (distance) C4'-P energy: -62.710 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -48.733 tors. eta vs tors. theta energy: -85.882 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -989.510284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.510284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.851319 (E_RNA) where: Base-Base interactions energy: -681.575 where: short stacking energy: -284.360 Base-Backbone interact. energy: -0.428 local terms energy: -307.848518 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -88.835 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -965.044474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.044474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.296550 (E_RNA) where: Base-Base interactions energy: -670.303 where: short stacking energy: -279.114 Base-Backbone interact. energy: 0.021 local terms energy: -295.014669 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -78.723 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -936.730770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.730770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.218876 (E_RNA) where: Base-Base interactions energy: -655.680 where: short stacking energy: -270.548 Base-Backbone interact. energy: 0.162 local terms energy: -281.701027 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -82.630 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: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -891.433870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.433870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.364358 (E_RNA) where: Base-Base interactions energy: -622.494 where: short stacking energy: -261.634 Base-Backbone interact. energy: -0.830 local terms energy: -271.040273 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -64.638 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -69.262 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -813.105325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.105325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.844295 (E_RNA) where: Base-Base interactions energy: -564.166 where: short stacking energy: -240.698 Base-Backbone interact. energy: -1.291 local terms energy: -252.387557 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -74.110 Dist. restrs. and SS energy: 4.739 (S_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: 123 Temperature: 1.250000 Total energy: -749.963501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.963501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.341772 (E_RNA) where: Base-Base interactions energy: -492.599 where: short stacking energy: -211.936 Base-Backbone interact. energy: 0.527 local terms energy: -258.269380 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -74.586 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: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -708.828559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.828559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.427739 (E_RNA) where: Base-Base interactions energy: -475.003 where: short stacking energy: -209.303 Base-Backbone interact. energy: -1.227 local terms energy: -234.197429 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -52.830 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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -680.201212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.201212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.448802 (E_RNA) where: Base-Base interactions energy: -445.448 where: short stacking energy: -200.177 Base-Backbone interact. energy: -2.184 local terms energy: -232.816901 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1025.611669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.611669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.205160 (E_RNA) where: Base-Base interactions energy: -698.105 where: short stacking energy: -298.759 Base-Backbone interact. energy: -1.045 local terms energy: -327.055258 where: bonds (distance) C4'-P energy: -66.022 bonds (distance) P-C4' energy: -64.421 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -89.352 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -999.005570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.005570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.354138 (E_RNA) where: Base-Base interactions energy: -700.524 where: short stacking energy: -296.683 Base-Backbone interact. energy: -1.533 local terms energy: -299.296208 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -83.798 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -995.615490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.615490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.069265 (E_RNA) where: Base-Base interactions energy: -692.439 where: short stacking energy: -289.811 Base-Backbone interact. energy: -0.357 local terms energy: -303.272712 where: bonds (distance) C4'-P energy: -58.758 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -84.324 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: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -965.192510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.192510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.129268 (E_RNA) where: Base-Base interactions energy: -666.234 where: short stacking energy: -289.351 Base-Backbone interact. energy: -3.866 local terms energy: -296.029526 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -60.536 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -89.524 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -939.751794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.751794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.339974 (E_RNA) where: Base-Base interactions energy: -646.406 where: short stacking energy: -280.352 Base-Backbone interact. energy: 0.554 local terms energy: -296.488202 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -81.723 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -884.950730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.950730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.941530 (E_RNA) where: Base-Base interactions energy: -617.976 where: short stacking energy: -263.005 Base-Backbone interact. energy: 0.596 local terms energy: -269.561123 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -820.846791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.846791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.646607 (E_RNA) where: Base-Base interactions energy: -559.824 where: short stacking energy: -227.551 Base-Backbone interact. energy: 0.055 local terms energy: -265.877533 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -68.000 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -742.610020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.610020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.881483 (E_RNA) where: Base-Base interactions energy: -495.626 where: short stacking energy: -211.781 Base-Backbone interact. energy: -2.264 local terms energy: -244.991155 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -715.064553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.064553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.664214 (E_RNA) where: Base-Base interactions energy: -476.862 where: short stacking energy: -185.473 Base-Backbone interact. energy: -1.585 local terms energy: -237.216662 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -56.109 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: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -695.693252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.693252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.360972 (E_RNA) where: Base-Base interactions energy: -463.676 where: short stacking energy: -197.566 Base-Backbone interact. energy: -0.509 local terms energy: -232.175515 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -46.994 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: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1020.012245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.012245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.212982 (E_RNA) where: Base-Base interactions energy: -706.303 where: short stacking energy: -303.289 Base-Backbone interact. energy: -1.175 local terms energy: -312.735750 where: bonds (distance) C4'-P energy: -60.515 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -65.080 flat angles P-C4'-P energy: -46.746 tors. eta vs tors. theta energy: -88.768 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1004.946639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.946639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.418370 (E_RNA) where: Base-Base interactions energy: -702.701 where: short stacking energy: -296.678 Base-Backbone interact. energy: -0.313 local terms energy: -302.404403 where: bonds (distance) C4'-P energy: -59.979 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -60.504 flat angles P-C4'-P energy: -50.774 tors. eta vs tors. theta energy: -78.223 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -995.088187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.088187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.331613 (E_RNA) where: Base-Base interactions energy: -716.365 where: short stacking energy: -299.788 Base-Backbone interact. energy: -2.484 local terms energy: -278.482451 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -59.153 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -78.690 Dist. restrs. and SS energy: 2.243 (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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -945.692373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.692373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.930732 (E_RNA) where: Base-Base interactions energy: -657.047 where: short stacking energy: -279.522 Base-Backbone interact. energy: -1.192 local terms energy: -287.692061 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -65.353 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -83.058 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -933.595507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.595507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.147487 (E_RNA) where: Base-Base interactions energy: -642.004 where: short stacking energy: -265.948 Base-Backbone interact. energy: -0.850 local terms energy: -293.294288 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -64.327 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -79.784 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -866.512647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.512647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.398337 (E_RNA) where: Base-Base interactions energy: -589.334 where: short stacking energy: -248.131 Base-Backbone interact. energy: 0.037 local terms energy: -279.101216 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -61.465 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -73.784 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -825.963144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.963144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.409587 (E_RNA) where: Base-Base interactions energy: -583.518 where: short stacking energy: -254.508 Base-Backbone interact. energy: -0.760 local terms energy: -247.131094 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -73.170 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -737.162924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.162924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.880294 (E_RNA) where: Base-Base interactions energy: -493.952 where: short stacking energy: -208.432 Base-Backbone interact. energy: 0.663 local terms energy: -244.591466 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -61.861 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: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -720.946624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.946624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.596265 (E_RNA) where: Base-Base interactions energy: -490.034 where: short stacking energy: -207.574 Base-Backbone interact. energy: -0.929 local terms energy: -230.633847 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -695.313917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.313917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.736644 (E_RNA) where: Base-Base interactions energy: -475.888 where: short stacking energy: -195.863 Base-Backbone interact. energy: -2.723 local terms energy: -218.125805 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1020.184588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.184588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.542000 (E_RNA) where: Base-Base interactions energy: -717.087 where: short stacking energy: -308.772 Base-Backbone interact. energy: -0.657 local terms energy: -302.797835 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -90.269 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: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1004.440233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.440233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.828729 (E_RNA) where: Base-Base interactions energy: -699.538 where: short stacking energy: -296.894 Base-Backbone interact. energy: -1.387 local terms energy: -303.903765 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -85.391 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -975.844790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.844790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.049093 (E_RNA) where: Base-Base interactions energy: -678.637 where: short stacking energy: -284.241 Base-Backbone interact. energy: 0.201 local terms energy: -299.613646 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -60.962 flat angles C4'-P-C4' energy: -66.747 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -87.171 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -971.529779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.529779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.032686 (E_RNA) where: Base-Base interactions energy: -669.374 where: short stacking energy: -293.720 Base-Backbone interact. energy: -1.267 local terms energy: -301.391688 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -87.486 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -950.411133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.411133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.338318 (E_RNA) where: Base-Base interactions energy: -664.614 where: short stacking energy: -280.007 Base-Backbone interact. energy: 0.132 local terms energy: -287.856477 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -84.615 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -887.436278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.436278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.149217 (E_RNA) where: Base-Base interactions energy: -625.606 where: short stacking energy: -260.632 Base-Backbone interact. energy: -2.468 local terms energy: -261.075221 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -76.577 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -818.166811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.166811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.055318 (E_RNA) where: Base-Base interactions energy: -578.234 where: short stacking energy: -233.344 Base-Backbone interact. energy: 1.194 local terms energy: -246.015370 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -54.780 Dist. restrs. and SS energy: 4.889 (S_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: 126 Temperature: 1.250000 Total energy: -753.152691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.152691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.535777 (E_RNA) where: Base-Base interactions energy: -504.312 where: short stacking energy: -223.423 Base-Backbone interact. energy: -0.120 local terms energy: -249.104065 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -57.815 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -747.105260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.105260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.695259 (E_RNA) where: Base-Base interactions energy: -514.926 where: short stacking energy: -223.453 Base-Backbone interact. energy: -0.819 local terms energy: -233.950682 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -650.505668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.505668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.840738 (E_RNA) where: Base-Base interactions energy: -452.727 where: short stacking energy: -193.183 Base-Backbone interact. energy: -0.796 local terms energy: -200.318540 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1040.990046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.990046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.304731 (E_RNA) where: Base-Base interactions energy: -732.977 where: short stacking energy: -302.062 Base-Backbone interact. energy: -0.683 local terms energy: -307.644724 where: bonds (distance) C4'-P energy: -56.001 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -80.881 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -996.601773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.601773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.783398 (E_RNA) where: Base-Base interactions energy: -694.094 where: short stacking energy: -301.958 Base-Backbone interact. energy: -0.543 local terms energy: -302.146221 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -67.046 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -89.910 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -976.709989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.709989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.171333 (E_RNA) where: Base-Base interactions energy: -691.342 where: short stacking energy: -295.534 Base-Backbone interact. energy: 0.225 local terms energy: -288.054342 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -67.546 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -84.456 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -959.299529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.299529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.432305 (E_RNA) where: Base-Base interactions energy: -683.056 where: short stacking energy: -294.693 Base-Backbone interact. energy: -3.484 local terms energy: -274.892117 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -81.551 Dist. restrs. and SS energy: 2.133 (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: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -957.535285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.535285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.289416 (E_RNA) where: Base-Base interactions energy: -676.850 where: short stacking energy: -305.401 Base-Backbone interact. energy: -0.581 local terms energy: -280.859206 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -59.542 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -90.878 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -916.472924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.472924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.872021 (E_RNA) where: Base-Base interactions energy: -632.048 where: short stacking energy: -260.432 Base-Backbone interact. energy: -0.289 local terms energy: -284.535104 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -77.122 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -784.680095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.680095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.314370 (E_RNA) where: Base-Base interactions energy: -540.250 where: short stacking energy: -224.768 Base-Backbone interact. energy: -1.160 local terms energy: -247.904358 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -767.024119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.024119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.584921 (E_RNA) where: Base-Base interactions energy: -500.276 where: short stacking energy: -224.813 Base-Backbone interact. energy: -1.288 local terms energy: -269.020975 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -68.932 Dist. restrs. and SS energy: 3.561 (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: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -622.699488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.699488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.882515 (E_RNA) where: Base-Base interactions energy: -438.680 where: short stacking energy: -179.582 Base-Backbone interact. energy: 0.678 local terms energy: -190.880745 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -644.825890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.825890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.562718 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -186.488 Base-Backbone interact. energy: -1.249 local terms energy: -220.910044 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1034.670931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.670931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.926565 (E_RNA) where: Base-Base interactions energy: -713.151 where: short stacking energy: -318.540 Base-Backbone interact. energy: -0.070 local terms energy: -321.706000 where: bonds (distance) C4'-P energy: -64.684 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -64.129 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -91.095 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -998.640537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.640537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.145117 (E_RNA) where: Base-Base interactions energy: -699.926 where: short stacking energy: -294.636 Base-Backbone interact. energy: -0.656 local terms energy: -298.563637 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -64.395 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -87.939 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -985.896219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.896219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.910949 (E_RNA) where: Base-Base interactions energy: -678.995 where: short stacking energy: -296.934 Base-Backbone interact. energy: 0.648 local terms energy: -309.564469 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -52.238 tors. eta vs tors. theta energy: -83.362 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -967.834834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.834834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.825557 (E_RNA) where: Base-Base interactions energy: -677.530 where: short stacking energy: -289.634 Base-Backbone interact. energy: -2.429 local terms energy: -289.866336 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -84.865 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -918.661441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.661441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.338368 (E_RNA) where: Base-Base interactions energy: -645.378 where: short stacking energy: -279.028 Base-Backbone interact. energy: -0.448 local terms energy: -273.512349 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -83.959 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -888.794082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.794082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.488879 (E_RNA) where: Base-Base interactions energy: -607.010 where: short stacking energy: -248.356 Base-Backbone interact. energy: -0.196 local terms energy: -282.282717 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -780.448532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.448532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.306883 (E_RNA) where: Base-Base interactions energy: -543.056 where: short stacking energy: -226.576 Base-Backbone interact. energy: -0.950 local terms energy: -241.300771 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -57.972 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -803.566938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.566938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.373996 (E_RNA) where: Base-Base interactions energy: -528.806 where: short stacking energy: -238.179 Base-Backbone interact. energy: 0.886 local terms energy: -276.454694 where: bonds (distance) C4'-P energy: -58.421 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -67.484 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -664.904712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.904712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.696303 (E_RNA) where: Base-Base interactions energy: -461.361 where: short stacking energy: -193.301 Base-Backbone interact. energy: -0.121 local terms energy: -204.214781 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -680.212615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.212615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.950716 (E_RNA) where: Base-Base interactions energy: -464.934 where: short stacking energy: -194.393 Base-Backbone interact. energy: -0.924 local terms energy: -216.093127 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -54.116 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: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1042.879844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.879844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.275653 (E_RNA) where: Base-Base interactions energy: -717.817 where: short stacking energy: -300.388 Base-Backbone interact. energy: -1.800 local terms energy: -323.657837 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -63.713 flat angles C4'-P-C4' energy: -64.947 flat angles P-C4'-P energy: -51.973 tors. eta vs tors. theta energy: -89.459 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -995.527081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.527081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.334850 (E_RNA) where: Base-Base interactions energy: -681.924 where: short stacking energy: -295.571 Base-Backbone interact. energy: -0.956 local terms energy: -314.454932 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -61.634 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -91.216 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1004.258229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.258229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.804212 (E_RNA) where: Base-Base interactions energy: -711.393 where: short stacking energy: -312.814 Base-Backbone interact. energy: -0.807 local terms energy: -292.603978 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -66.791 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -90.398 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -978.554422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.554422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.793750 (E_RNA) where: Base-Base interactions energy: -683.488 where: short stacking energy: -297.922 Base-Backbone interact. energy: -0.387 local terms energy: -296.918749 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -54.444 tors. eta vs tors. theta energy: -87.614 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -916.701526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.701526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.301359 (E_RNA) where: Base-Base interactions energy: -630.897 where: short stacking energy: -270.709 Base-Backbone interact. energy: -1.238 local terms energy: -285.166304 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -64.893 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -78.259 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -903.292102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.292102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.878236 (E_RNA) where: Base-Base interactions energy: -631.847 where: short stacking energy: -268.418 Base-Backbone interact. energy: -0.455 local terms energy: -271.576536 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -63.166 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -76.061 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -767.968532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.968532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.252031 (E_RNA) where: Base-Base interactions energy: -549.137 where: short stacking energy: -211.752 Base-Backbone interact. energy: 1.858 local terms energy: -224.973085 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -55.366 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -722.197671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.197671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.129008 (E_RNA) where: Base-Base interactions energy: -498.748 where: short stacking energy: -199.010 Base-Backbone interact. energy: -1.285 local terms energy: -223.096276 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -788.620072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.620072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.125068 (E_RNA) where: Base-Base interactions energy: -557.744 where: short stacking energy: -238.813 Base-Backbone interact. energy: -1.125 local terms energy: -230.255815 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -63.725 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: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -675.488784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.488784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.883482 (E_RNA) where: Base-Base interactions energy: -475.237 where: short stacking energy: -202.361 Base-Backbone interact. energy: -0.804 local terms energy: -199.842611 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -41.795 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: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1022.813147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.813147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.030987 (E_RNA) where: Base-Base interactions energy: -706.393 where: short stacking energy: -298.719 Base-Backbone interact. energy: -1.137 local terms energy: -315.500873 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -66.488 flat angles C4'-P-C4' energy: -61.968 flat angles P-C4'-P energy: -48.830 tors. eta vs tors. theta energy: -81.437 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -997.841185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.841185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.381260 (E_RNA) where: Base-Base interactions energy: -703.264 where: short stacking energy: -304.141 Base-Backbone interact. energy: -0.497 local terms energy: -296.619323 where: bonds (distance) C4'-P energy: -63.348 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -44.795 tors. eta vs tors. theta energy: -78.181 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -993.064976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.064976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.462854 (E_RNA) where: Base-Base interactions energy: -697.702 where: short stacking energy: -294.076 Base-Backbone interact. energy: -0.937 local terms energy: -294.823354 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -87.197 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -941.047803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.047803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.995601 (E_RNA) where: Base-Base interactions energy: -651.602 where: short stacking energy: -271.210 Base-Backbone interact. energy: -1.551 local terms energy: -289.843177 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -65.325 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -78.331 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -917.583822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.583822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.231536 (E_RNA) where: Base-Base interactions energy: -631.745 where: short stacking energy: -270.353 Base-Backbone interact. energy: -1.122 local terms energy: -285.364568 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -80.720 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -911.853367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.853367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.667460 (E_RNA) where: Base-Base interactions energy: -632.461 where: short stacking energy: -278.725 Base-Backbone interact. energy: -1.122 local terms energy: -279.083785 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -81.062 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: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -769.116395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.116395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.235389 (E_RNA) where: Base-Base interactions energy: -528.173 where: short stacking energy: -210.901 Base-Backbone interact. energy: -1.397 local terms energy: -244.665106 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -58.895 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -698.094430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.094430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.609524 (E_RNA) where: Base-Base interactions energy: -464.020 where: short stacking energy: -199.146 Base-Backbone interact. energy: -0.390 local terms energy: -236.199518 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -43.128 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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -756.330734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.330734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.857360 (E_RNA) where: Base-Base interactions energy: -523.641 where: short stacking energy: -210.138 Base-Backbone interact. energy: 1.613 local terms energy: -234.828714 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -63.684 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: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -675.982555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.982555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.066296 (E_RNA) where: Base-Base interactions energy: -464.399 where: short stacking energy: -206.410 Base-Backbone interact. energy: 0.482 local terms energy: -213.149176 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.527 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: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1027.806608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.806608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.387585 (E_RNA) where: Base-Base interactions energy: -723.570 where: short stacking energy: -314.589 Base-Backbone interact. energy: -0.320 local terms energy: -304.497734 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -65.372 flat angles C4'-P-C4' energy: -67.958 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -87.749 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1020.504349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.504349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.614390 (E_RNA) where: Base-Base interactions energy: -706.300 where: short stacking energy: -303.213 Base-Backbone interact. energy: -0.113 local terms energy: -314.202166 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -87.022 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -972.997473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.997473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.660681 (E_RNA) where: Base-Base interactions energy: -669.095 where: short stacking energy: -288.252 Base-Backbone interact. energy: -1.124 local terms energy: -305.441705 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -65.467 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -86.557 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -955.218443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.218443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.882619 (E_RNA) where: Base-Base interactions energy: -664.005 where: short stacking energy: -280.477 Base-Backbone interact. energy: -1.673 local terms energy: -292.205088 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -80.633 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -934.932516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.932516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.630991 (E_RNA) where: Base-Base interactions energy: -641.437 where: short stacking energy: -280.819 Base-Backbone interact. energy: -0.930 local terms energy: -295.264728 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -63.410 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -84.950 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -915.545854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.545854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.778261 (E_RNA) where: Base-Base interactions energy: -644.183 where: short stacking energy: -280.488 Base-Backbone interact. energy: -0.068 local terms energy: -271.527526 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -81.767 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -780.883024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.883024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.752489 (E_RNA) where: Base-Base interactions energy: -528.277 where: short stacking energy: -224.556 Base-Backbone interact. energy: -0.803 local terms energy: -256.672148 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -60.896 flat angles C4'-P-C4' energy: -59.786 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -56.601 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -721.432759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.432759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.818130 (E_RNA) where: Base-Base interactions energy: -480.972 where: short stacking energy: -205.863 Base-Backbone interact. energy: -1.391 local terms energy: -239.455699 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -679.037191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.037191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.911034 (E_RNA) where: Base-Base interactions energy: -476.118 where: short stacking energy: -190.605 Base-Backbone interact. energy: 2.021 local terms energy: -206.813933 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -658.724527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.724527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.178826 (E_RNA) where: Base-Base interactions energy: -466.759 where: short stacking energy: -190.983 Base-Backbone interact. energy: -0.376 local terms energy: -193.044087 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1045.436851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.436851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.670144 (E_RNA) where: Base-Base interactions energy: -734.021 where: short stacking energy: -322.181 Base-Backbone interact. energy: -1.121 local terms energy: -310.527800 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -67.216 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -86.388 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1021.800239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.800239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.932431 (E_RNA) where: Base-Base interactions energy: -716.958 where: short stacking energy: -315.324 Base-Backbone interact. energy: -1.144 local terms energy: -303.830009 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -67.269 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -83.059 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -968.569625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.569625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.365122 (E_RNA) where: Base-Base interactions energy: -680.149 where: short stacking energy: -287.788 Base-Backbone interact. energy: -1.540 local terms energy: -289.676244 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -64.526 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -85.731 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -959.354001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.354001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.228634 (E_RNA) where: Base-Base interactions energy: -669.693 where: short stacking energy: -275.663 Base-Backbone interact. energy: -0.505 local terms energy: -293.030862 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -82.953 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -952.473140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.473140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.305984 (E_RNA) where: Base-Base interactions energy: -657.900 where: short stacking energy: -289.238 Base-Backbone interact. energy: -0.310 local terms energy: -295.096418 where: bonds (distance) C4'-P energy: -53.085 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -84.972 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -876.992832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.992832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.684838 (E_RNA) where: Base-Base interactions energy: -610.587 where: short stacking energy: -250.291 Base-Backbone interact. energy: -1.590 local terms energy: -266.508244 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -57.182 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -76.057 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -789.890798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.890798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.486328 (E_RNA) where: Base-Base interactions energy: -545.649 where: short stacking energy: -211.348 Base-Backbone interact. energy: 1.215 local terms energy: -249.052493 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -64.337 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -734.132004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.132004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.833325 (E_RNA) where: Base-Base interactions energy: -499.890 where: short stacking energy: -214.634 Base-Backbone interact. energy: 3.306 local terms energy: -238.249370 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -56.124 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: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -679.023718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.023718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.023055 (E_RNA) where: Base-Base interactions energy: -460.739 where: short stacking energy: -188.646 Base-Backbone interact. energy: -2.014 local terms energy: -219.269702 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 2.999 (S_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: 132 Temperature: 1.350000 Total energy: -647.644919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.644919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.193743 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -169.943 Base-Backbone interact. energy: 0.043 local terms energy: -208.686684 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1039.426135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.426135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.302461 (E_RNA) where: Base-Base interactions energy: -719.241 where: short stacking energy: -306.494 Base-Backbone interact. energy: -0.377 local terms energy: -320.684037 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -66.623 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -83.120 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: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1034.159595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.159595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.242805 (E_RNA) where: Base-Base interactions energy: -716.305 where: short stacking energy: -315.972 Base-Backbone interact. energy: 0.418 local terms energy: -318.355503 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -67.855 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -86.657 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -993.282305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.282305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.401799 (E_RNA) where: Base-Base interactions energy: -695.455 where: short stacking energy: -297.296 Base-Backbone interact. energy: -3.282 local terms energy: -294.664395 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -83.154 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: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -945.558775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.558775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.827360 (E_RNA) where: Base-Base interactions energy: -671.666 where: short stacking energy: -291.783 Base-Backbone interact. energy: -0.196 local terms energy: -275.965706 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -65.872 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -83.758 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -936.911567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.911567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.383590 (E_RNA) where: Base-Base interactions energy: -653.270 where: short stacking energy: -277.274 Base-Backbone interact. energy: -0.663 local terms energy: -283.450904 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -79.850 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -906.077646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.077646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.159614 (E_RNA) where: Base-Base interactions energy: -630.202 where: short stacking energy: -264.450 Base-Backbone interact. energy: -0.991 local terms energy: -276.967216 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -77.238 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -812.759418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.759418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.768631 (E_RNA) where: Base-Base interactions energy: -575.212 where: short stacking energy: -224.153 Base-Backbone interact. energy: 2.786 local terms energy: -245.342922 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: 5.009 (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: 133 Temperature: 1.250000 Total energy: -702.625269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.625269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.195465 (E_RNA) where: Base-Base interactions energy: -474.198 where: short stacking energy: -189.920 Base-Backbone interact. energy: -1.799 local terms energy: -229.199200 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -704.587762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.587762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.211572 (E_RNA) where: Base-Base interactions energy: -485.975 where: short stacking energy: -205.805 Base-Backbone interact. energy: -0.383 local terms energy: -218.853620 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -58.404 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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -662.805860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.805860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.765977 (E_RNA) where: Base-Base interactions energy: -457.674 where: short stacking energy: -185.051 Base-Backbone interact. energy: 2.976 local terms energy: -209.067944 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -33.804 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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1031.440788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.440788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.650030 (E_RNA) where: Base-Base interactions energy: -726.527 where: short stacking energy: -314.385 Base-Backbone interact. energy: -2.920 local terms energy: -302.203399 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -83.655 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1015.450206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.450206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.025381 (E_RNA) where: Base-Base interactions energy: -706.163 where: short stacking energy: -303.214 Base-Backbone interact. energy: -1.360 local terms energy: -308.503033 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -46.855 tors. eta vs tors. theta energy: -86.216 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -990.030249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.030249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.044120 (E_RNA) where: Base-Base interactions energy: -674.397 where: short stacking energy: -294.351 Base-Backbone interact. energy: -0.552 local terms energy: -318.095370 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -62.208 flat angles C4'-P-C4' energy: -69.908 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -87.721 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -968.306630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.306630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.494786 (E_RNA) where: Base-Base interactions energy: -678.243 where: short stacking energy: -294.670 Base-Backbone interact. energy: 1.683 local terms energy: -291.934024 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -83.367 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -898.290896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.290896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.011941 (E_RNA) where: Base-Base interactions energy: -633.090 where: short stacking energy: -257.745 Base-Backbone interact. energy: 2.863 local terms energy: -269.785209 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -67.462 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -899.667832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.667832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.132375 (E_RNA) where: Base-Base interactions energy: -609.886 where: short stacking energy: -265.928 Base-Backbone interact. energy: -0.419 local terms energy: -289.827854 where: bonds (distance) C4'-P energy: -58.769 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -832.030968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.030968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.313037 (E_RNA) where: Base-Base interactions energy: -576.563 where: short stacking energy: -229.866 Base-Backbone interact. energy: -0.388 local terms energy: -259.361319 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -67.949 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -65.756 Dist. restrs. and SS energy: 4.282 (S_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: 134 Temperature: 1.250000 Total energy: -743.219156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.219156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.110686 (E_RNA) where: Base-Base interactions energy: -503.372 where: short stacking energy: -226.038 Base-Backbone interact. energy: -0.131 local terms energy: -241.608184 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -710.295192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.295192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.777171 (E_RNA) where: Base-Base interactions energy: -484.392 where: short stacking energy: -206.345 Base-Backbone interact. energy: -1.659 local terms energy: -225.726067 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -605.728666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.411880 (E_RNA) where: Base-Base interactions energy: -414.397 where: short stacking energy: -174.472 Base-Backbone interact. energy: 1.677 local terms energy: -197.691781 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1029.540409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.540409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.734597 (E_RNA) where: Base-Base interactions energy: -719.320 where: short stacking energy: -310.602 Base-Backbone interact. energy: -3.543 local terms energy: -306.872115 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -59.620 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -45.216 tors. eta vs tors. theta energy: -90.413 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -995.122164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.122164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.651999 (E_RNA) where: Base-Base interactions energy: -686.977 where: short stacking energy: -303.897 Base-Backbone interact. energy: -0.989 local terms energy: -309.685438 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -66.495 flat angles P-C4'-P energy: -47.420 tors. eta vs tors. theta energy: -93.215 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -992.886190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.886190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.268070 (E_RNA) where: Base-Base interactions energy: -698.829 where: short stacking energy: -295.697 Base-Backbone interact. energy: -2.999 local terms energy: -291.440004 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -83.331 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: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -938.528151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.528151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.046769 (E_RNA) where: Base-Base interactions energy: -651.515 where: short stacking energy: -270.894 Base-Backbone interact. energy: -1.093 local terms energy: -286.439275 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -81.218 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: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -940.634254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.634254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.008704 (E_RNA) where: Base-Base interactions energy: -643.002 where: short stacking energy: -279.110 Base-Backbone interact. energy: -1.204 local terms energy: -296.802566 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -82.242 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -880.146065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.146065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.444936 (E_RNA) where: Base-Base interactions energy: -613.723 where: short stacking energy: -260.356 Base-Backbone interact. energy: -0.515 local terms energy: -266.206807 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -68.930 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -811.065739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.065739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.678298 (E_RNA) where: Base-Base interactions energy: -576.756 where: short stacking energy: -234.250 Base-Backbone interact. energy: -0.744 local terms energy: -238.178084 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -67.136 Dist. restrs. and SS energy: 4.613 (S_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: 135 Temperature: 1.250000 Total energy: -723.180151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.180151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.995086 (E_RNA) where: Base-Base interactions energy: -483.705 where: short stacking energy: -217.346 Base-Backbone interact. energy: 0.507 local terms energy: -241.796217 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -60.584 Dist. restrs. and SS energy: 1.815 (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: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -710.033649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.033649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.001804 (E_RNA) where: Base-Base interactions energy: -473.406 where: short stacking energy: -190.240 Base-Backbone interact. energy: -0.526 local terms energy: -237.069106 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -47.080 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: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -682.724862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.724862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.196696 (E_RNA) where: Base-Base interactions energy: -449.485 where: short stacking energy: -194.410 Base-Backbone interact. energy: -0.925 local terms energy: -233.786647 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1028.151174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.151174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.687112 (E_RNA) where: Base-Base interactions energy: -709.000 where: short stacking energy: -310.836 Base-Backbone interact. energy: -1.173 local terms energy: -318.513691 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -66.385 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -89.283 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: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1003.611445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.611445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.175696 (E_RNA) where: Base-Base interactions energy: -690.465 where: short stacking energy: -295.587 Base-Backbone interact. energy: -1.047 local terms energy: -312.663698 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -85.673 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -955.954118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.954118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.422025 (E_RNA) where: Base-Base interactions energy: -662.663 where: short stacking energy: -280.098 Base-Backbone interact. energy: -0.892 local terms energy: -292.866775 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -968.694844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.694844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.653302 (E_RNA) where: Base-Base interactions energy: -670.567 where: short stacking energy: -277.133 Base-Backbone interact. energy: 0.150 local terms energy: -299.235901 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -86.414 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -896.569685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.569685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.079696 (E_RNA) where: Base-Base interactions energy: -613.265 where: short stacking energy: -262.632 Base-Backbone interact. energy: -0.426 local terms energy: -283.388694 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -73.313 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -899.271804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.271804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.794233 (E_RNA) where: Base-Base interactions energy: -611.923 where: short stacking energy: -261.359 Base-Backbone interact. energy: -0.860 local terms energy: -287.011447 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -66.453 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -72.600 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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -839.606704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.606704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.451853 (E_RNA) where: Base-Base interactions energy: -588.492 where: short stacking energy: -242.900 Base-Backbone interact. energy: -0.419 local terms energy: -253.540840 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -65.761 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -756.524000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.524000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.042206 (E_RNA) where: Base-Base interactions energy: -510.022 where: short stacking energy: -211.782 Base-Backbone interact. energy: 0.335 local terms energy: -248.355344 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -697.966335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.966335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.576198 (E_RNA) where: Base-Base interactions energy: -464.080 where: short stacking energy: -187.961 Base-Backbone interact. energy: -1.189 local terms energy: -234.306871 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -689.914032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.914032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.413410 (E_RNA) where: Base-Base interactions energy: -471.858 where: short stacking energy: -206.013 Base-Backbone interact. energy: -0.334 local terms energy: -218.221282 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1033.075571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.075571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.337052 (E_RNA) where: Base-Base interactions energy: -717.909 where: short stacking energy: -311.464 Base-Backbone interact. energy: 0.806 local terms energy: -316.234647 where: bonds (distance) C4'-P energy: -55.880 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -68.728 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -89.703 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1013.589822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.589822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.167522 (E_RNA) where: Base-Base interactions energy: -697.880 where: short stacking energy: -303.950 Base-Backbone interact. energy: -1.069 local terms energy: -315.218751 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -69.623 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -89.734 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -957.248942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.248942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.375034 (E_RNA) where: Base-Base interactions energy: -672.212 where: short stacking energy: -294.731 Base-Backbone interact. energy: 0.299 local terms energy: -285.462793 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -62.081 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -81.981 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -966.162043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.162043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.237634 (E_RNA) where: Base-Base interactions energy: -671.752 where: short stacking energy: -285.017 Base-Backbone interact. energy: 1.217 local terms energy: -296.702512 where: bonds (distance) C4'-P energy: -56.699 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -68.088 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -84.418 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: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -919.916525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.916525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.226075 (E_RNA) where: Base-Base interactions energy: -624.710 where: short stacking energy: -248.135 Base-Backbone interact. energy: -1.139 local terms energy: -294.377444 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -56.757 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -81.680 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -895.793534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.793534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.498214 (E_RNA) where: Base-Base interactions energy: -614.019 where: short stacking energy: -270.459 Base-Backbone interact. energy: -1.245 local terms energy: -281.233678 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -82.655 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -832.202349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.202349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.435311 (E_RNA) where: Base-Base interactions energy: -571.060 where: short stacking energy: -240.486 Base-Backbone interact. energy: -1.502 local terms energy: -262.874134 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: 3.233 (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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -728.122480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.122480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.499014 (E_RNA) where: Base-Base interactions energy: -481.150 where: short stacking energy: -202.068 Base-Backbone interact. energy: 3.535 local terms energy: -253.884264 where: bonds (distance) C4'-P energy: -61.087 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -61.614 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -716.772795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.772795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.219012 (E_RNA) where: Base-Base interactions energy: -514.216 where: short stacking energy: -220.379 Base-Backbone interact. energy: 3.509 local terms energy: -206.512108 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -668.011604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.011604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.354127 (E_RNA) where: Base-Base interactions energy: -455.624 where: short stacking energy: -180.281 Base-Backbone interact. energy: -1.085 local terms energy: -211.644739 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -40.310 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: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1042.089153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.089153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.235144 (E_RNA) where: Base-Base interactions energy: -726.578 where: short stacking energy: -307.304 Base-Backbone interact. energy: -0.783 local terms energy: -314.873478 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -69.837 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -91.463 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1002.684757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.684757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.083985 (E_RNA) where: Base-Base interactions energy: -701.559 where: short stacking energy: -306.832 Base-Backbone interact. energy: -0.756 local terms energy: -300.768628 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -64.674 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -83.537 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: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -963.226478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.226478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.532171 (E_RNA) where: Base-Base interactions energy: -660.429 where: short stacking energy: -285.270 Base-Backbone interact. energy: -0.139 local terms energy: -302.965076 where: bonds (distance) C4'-P energy: -58.643 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -47.895 tors. eta vs tors. theta energy: -80.206 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -965.266182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.266182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.477175 (E_RNA) where: Base-Base interactions energy: -669.468 where: short stacking energy: -287.564 Base-Backbone interact. energy: -2.401 local terms energy: -293.608313 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -86.589 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: 138 Temperature: 1.100000 Total energy: -911.048871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.048871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.742368 (E_RNA) where: Base-Base interactions energy: -627.681 where: short stacking energy: -273.612 Base-Backbone interact. energy: -0.282 local terms energy: -283.778590 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -63.331 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -75.885 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -887.702678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.702678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.381262 (E_RNA) where: Base-Base interactions energy: -617.179 where: short stacking energy: -267.628 Base-Backbone interact. energy: -0.261 local terms energy: -270.940888 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -71.905 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: 138 Temperature: 1.200000 Total energy: -771.345259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.345259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.113605 (E_RNA) where: Base-Base interactions energy: -528.548 where: short stacking energy: -231.792 Base-Backbone interact. energy: -0.552 local terms energy: -247.013189 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -820.861465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.861465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.559770 (E_RNA) where: Base-Base interactions energy: -578.112 where: short stacking energy: -218.501 Base-Backbone interact. energy: 0.554 local terms energy: -246.001880 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -64.818 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -705.909432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.909432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.327798 (E_RNA) where: Base-Base interactions energy: -481.434 where: short stacking energy: -208.866 Base-Backbone interact. energy: 0.262 local terms energy: -225.155950 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -49.591 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: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -694.333936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.333936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.097205 (E_RNA) where: Base-Base interactions energy: -479.355 where: short stacking energy: -204.176 Base-Backbone interact. energy: 0.769 local terms energy: -216.510840 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -49.610 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1027.728447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.728447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.158878 (E_RNA) where: Base-Base interactions energy: -711.748 where: short stacking energy: -302.171 Base-Backbone interact. energy: -2.865 local terms energy: -313.545554 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -59.873 flat angles C4'-P-C4' energy: -66.187 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -91.864 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: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -997.061582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.061582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.580972 (E_RNA) where: Base-Base interactions energy: -677.782 where: short stacking energy: -295.805 Base-Backbone interact. energy: -2.136 local terms energy: -317.662285 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -64.503 flat angles C4'-P-C4' energy: -66.702 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -89.639 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: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -981.484443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.484443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.292122 (E_RNA) where: Base-Base interactions energy: -681.826 where: short stacking energy: -300.877 Base-Backbone interact. energy: -0.927 local terms energy: -299.538717 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -66.796 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -86.810 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -969.917883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.917883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.307061 (E_RNA) where: Base-Base interactions energy: -662.481 where: short stacking energy: -273.300 Base-Backbone interact. energy: -2.413 local terms energy: -305.413717 where: bonds (distance) C4'-P energy: -61.235 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -81.092 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -911.557417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.557417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.598248 (E_RNA) where: Base-Base interactions energy: -625.944 where: short stacking energy: -277.751 Base-Backbone interact. energy: -0.607 local terms energy: -286.047675 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -83.327 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -908.350053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.350053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.684321 (E_RNA) where: Base-Base interactions energy: -629.610 where: short stacking energy: -264.668 Base-Backbone interact. energy: -0.126 local terms energy: -278.948526 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -60.236 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -43.536 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -764.530790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.530790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.603721 (E_RNA) where: Base-Base interactions energy: -528.047 where: short stacking energy: -224.125 Base-Backbone interact. energy: -1.728 local terms energy: -238.828863 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -808.228103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.228103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.269809 (E_RNA) where: Base-Base interactions energy: -561.901 where: short stacking energy: -232.759 Base-Backbone interact. energy: -1.967 local terms energy: -248.402061 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -67.147 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -693.734288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.734288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.230639 (E_RNA) where: Base-Base interactions energy: -462.481 where: short stacking energy: -190.593 Base-Backbone interact. energy: -0.957 local terms energy: -234.792746 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -655.134455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.134455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.630639 (E_RNA) where: Base-Base interactions energy: -452.306 where: short stacking energy: -190.034 Base-Backbone interact. energy: 1.787 local terms energy: -207.111637 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1014.794218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.794218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.065049 (E_RNA) where: Base-Base interactions energy: -707.917 where: short stacking energy: -298.384 Base-Backbone interact. energy: -1.024 local terms energy: -306.124579 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -46.094 tors. eta vs tors. theta energy: -87.125 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1018.360781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.360781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.756254 (E_RNA) where: Base-Base interactions energy: -716.762 where: short stacking energy: -299.006 Base-Backbone interact. energy: -1.479 local terms energy: -300.515748 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -85.538 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -990.868327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.868327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.812758 (E_RNA) where: Base-Base interactions energy: -668.659 where: short stacking energy: -288.871 Base-Backbone interact. energy: -1.501 local terms energy: -321.651831 where: bonds (distance) C4'-P energy: -64.442 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -66.384 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -87.521 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: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -964.153812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.153812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.772710 (E_RNA) where: Base-Base interactions energy: -678.706 where: short stacking energy: -284.206 Base-Backbone interact. energy: -0.687 local terms energy: -285.380112 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -80.232 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -936.739699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.739699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.985475 (E_RNA) where: Base-Base interactions energy: -657.092 where: short stacking energy: -278.323 Base-Backbone interact. energy: 0.851 local terms energy: -280.745223 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -62.561 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -82.546 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -902.444903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.444903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.174424 (E_RNA) where: Base-Base interactions energy: -613.349 where: short stacking energy: -261.020 Base-Backbone interact. energy: -0.330 local terms energy: -289.495799 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -82.015 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -802.332360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.332360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.919973 (E_RNA) where: Base-Base interactions energy: -551.208 where: short stacking energy: -218.664 Base-Backbone interact. energy: -2.204 local terms energy: -253.508447 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -62.663 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -707.741056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.741056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.564644 (E_RNA) where: Base-Base interactions energy: -488.830 where: short stacking energy: -202.423 Base-Backbone interact. energy: 3.953 local terms energy: -227.687298 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -698.201352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.201352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.480173 (E_RNA) where: Base-Base interactions energy: -476.229 where: short stacking energy: -200.599 Base-Backbone interact. energy: -2.413 local terms energy: -221.837585 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -662.861127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.861127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.069422 (E_RNA) where: Base-Base interactions energy: -446.737 where: short stacking energy: -189.142 Base-Backbone interact. energy: -1.563 local terms energy: -218.768829 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1011.532033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.532033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.911236 (E_RNA) where: Base-Base interactions energy: -708.026 where: short stacking energy: -316.069 Base-Backbone interact. energy: -0.207 local terms energy: -303.678492 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -82.398 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1005.659297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.659297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.111981 (E_RNA) where: Base-Base interactions energy: -703.595 where: short stacking energy: -293.219 Base-Backbone interact. energy: 0.497 local terms energy: -303.014677 where: bonds (distance) C4'-P energy: -60.747 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -65.806 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -78.632 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: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -986.111647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.111647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.615984 (E_RNA) where: Base-Base interactions energy: -682.869 where: short stacking energy: -291.880 Base-Backbone interact. energy: -1.247 local terms energy: -302.499751 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -87.493 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: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -956.469491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.469491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.567799 (E_RNA) where: Base-Base interactions energy: -672.962 where: short stacking energy: -286.612 Base-Backbone interact. energy: -1.951 local terms energy: -283.653906 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -77.375 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -933.878863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.878863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.609670 (E_RNA) where: Base-Base interactions energy: -640.849 where: short stacking energy: -268.718 Base-Backbone interact. energy: -0.747 local terms energy: -293.013784 where: bonds (distance) C4'-P energy: -59.632 bonds (distance) P-C4' energy: -62.882 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -81.932 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -911.753874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.753874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.027795 (E_RNA) where: Base-Base interactions energy: -639.507 where: short stacking energy: -257.709 Base-Backbone interact. energy: -1.110 local terms energy: -271.410810 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -81.419 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -845.428546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.428546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.200627 (E_RNA) where: Base-Base interactions energy: -583.085 where: short stacking energy: -244.505 Base-Backbone interact. energy: -1.258 local terms energy: -265.857204 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -61.950 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -69.844 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -715.850705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.850705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.767699 (E_RNA) where: Base-Base interactions energy: -484.972 where: short stacking energy: -211.883 Base-Backbone interact. energy: -1.439 local terms energy: -234.357055 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -55.561 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -679.982921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.982921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.909358 (E_RNA) where: Base-Base interactions energy: -461.225 where: short stacking energy: -202.859 Base-Backbone interact. energy: -0.721 local terms energy: -220.963558 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -680.750070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.750070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.728880 (E_RNA) where: Base-Base interactions energy: -457.664 where: short stacking energy: -185.756 Base-Backbone interact. energy: -1.054 local terms energy: -226.011513 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 3.979 (S_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: 142 Temperature: 0.900000 Total energy: -1007.127173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.127173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.707165 (E_RNA) where: Base-Base interactions energy: -695.347 where: short stacking energy: -306.354 Base-Backbone interact. energy: -1.513 local terms energy: -310.847081 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -61.957 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -46.614 tors. eta vs tors. theta energy: -83.527 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1010.347606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.347606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.697036 (E_RNA) where: Base-Base interactions energy: -715.530 where: short stacking energy: -287.586 Base-Backbone interact. energy: -0.244 local terms energy: -294.922427 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -64.968 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -81.198 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -983.429013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.429013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.790953 (E_RNA) where: Base-Base interactions energy: -686.009 where: short stacking energy: -293.963 Base-Backbone interact. energy: -0.630 local terms energy: -297.152187 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -62.099 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -86.137 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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -937.790843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.790843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.495096 (E_RNA) where: Base-Base interactions energy: -653.395 where: short stacking energy: -280.946 Base-Backbone interact. energy: -0.700 local terms energy: -285.399679 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -61.564 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -80.833 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -933.653887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.653887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.755751 (E_RNA) where: Base-Base interactions energy: -651.430 where: short stacking energy: -274.768 Base-Backbone interact. energy: -1.803 local terms energy: -281.522292 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -63.093 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -80.961 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -898.992983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.992983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.800809 (E_RNA) where: Base-Base interactions energy: -613.053 where: short stacking energy: -258.827 Base-Backbone interact. energy: -0.203 local terms energy: -286.545079 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -79.642 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -822.367879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.367879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.688131 (E_RNA) where: Base-Base interactions energy: -572.532 where: short stacking energy: -222.860 Base-Backbone interact. energy: 0.740 local terms energy: -253.896008 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -735.902755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.902755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.050178 (E_RNA) where: Base-Base interactions energy: -486.768 where: short stacking energy: -203.743 Base-Backbone interact. energy: -1.133 local terms energy: -253.149719 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -58.010 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -60.672 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -687.838345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.838345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.857625 (E_RNA) where: Base-Base interactions energy: -457.598 where: short stacking energy: -209.858 Base-Backbone interact. energy: 1.673 local terms energy: -232.932967 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -55.050 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -660.072292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.072292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.930044 (E_RNA) where: Base-Base interactions energy: -447.158 where: short stacking energy: -170.739 Base-Backbone interact. energy: -1.018 local terms energy: -214.754588 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 2.858 (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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1006.139194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.139194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.157742 (E_RNA) where: Base-Base interactions energy: -698.481 where: short stacking energy: -304.058 Base-Backbone interact. energy: -0.907 local terms energy: -306.769811 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -87.999 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1028.530595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.530595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.777055 (E_RNA) where: Base-Base interactions energy: -719.917 where: short stacking energy: -301.018 Base-Backbone interact. energy: 0.232 local terms energy: -309.091733 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -49.146 tors. eta vs tors. theta energy: -82.679 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -982.452525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.452525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.020037 (E_RNA) where: Base-Base interactions energy: -687.368 where: short stacking energy: -301.491 Base-Backbone interact. energy: -2.311 local terms energy: -293.341250 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -88.377 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -953.656441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.656441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.837735 (E_RNA) where: Base-Base interactions energy: -665.707 where: short stacking energy: -276.305 Base-Backbone interact. energy: -1.965 local terms energy: -288.165155 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -80.139 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -916.786079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.786079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.124675 (E_RNA) where: Base-Base interactions energy: -638.178 where: short stacking energy: -275.987 Base-Backbone interact. energy: -0.623 local terms energy: -278.324229 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -85.040 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: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -934.750175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.750175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.942195 (E_RNA) where: Base-Base interactions energy: -657.419 where: short stacking energy: -271.403 Base-Backbone interact. energy: -1.822 local terms energy: -275.700894 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -81.917 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -816.954378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.954378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.625274 (E_RNA) where: Base-Base interactions energy: -550.216 where: short stacking energy: -240.984 Base-Backbone interact. energy: -0.678 local terms energy: -270.731399 where: bonds (distance) C4'-P energy: -58.698 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -724.030168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.030168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.802762 (E_RNA) where: Base-Base interactions energy: -503.789 where: short stacking energy: -203.958 Base-Backbone interact. energy: 0.611 local terms energy: -225.624919 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -694.387424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.387424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.807453 (E_RNA) where: Base-Base interactions energy: -479.347 where: short stacking energy: -222.989 Base-Backbone interact. energy: 1.063 local terms energy: -217.524047 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -657.743082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.743082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.840827 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -171.093 Base-Backbone interact. energy: -1.912 local terms energy: -218.759205 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1015.426305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.426305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.140614 (E_RNA) where: Base-Base interactions energy: -708.642 where: short stacking energy: -312.249 Base-Backbone interact. energy: -1.455 local terms energy: -306.044246 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -67.925 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -85.769 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1026.679097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.679097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.211425 (E_RNA) where: Base-Base interactions energy: -709.750 where: short stacking energy: -300.488 Base-Backbone interact. energy: 1.035 local terms energy: -318.496383 where: bonds (distance) C4'-P energy: -61.951 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -67.872 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -88.664 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -981.887348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.887348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.887348 (E_RNA) where: Base-Base interactions energy: -690.260 where: short stacking energy: -294.837 Base-Backbone interact. energy: -1.793 local terms energy: -289.834998 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -86.243 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -957.367049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.367049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.211841 (E_RNA) where: Base-Base interactions energy: -663.677 where: short stacking energy: -280.526 Base-Backbone interact. energy: -1.680 local terms energy: -294.854926 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -63.104 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -79.079 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -918.236998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.236998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.460322 (E_RNA) where: Base-Base interactions energy: -628.982 where: short stacking energy: -260.785 Base-Backbone interact. energy: -0.966 local terms energy: -288.512962 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -82.261 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -916.844326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.844326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.899795 (E_RNA) where: Base-Base interactions energy: -641.262 where: short stacking energy: -257.572 Base-Backbone interact. energy: -0.651 local terms energy: -276.987049 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -55.151 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -77.475 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -829.392371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.392371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.029672 (E_RNA) where: Base-Base interactions energy: -575.878 where: short stacking energy: -233.390 Base-Backbone interact. energy: 0.842 local terms energy: -257.994001 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -60.783 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: 3.637 (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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -727.995624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.995624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.975338 (E_RNA) where: Base-Base interactions energy: -485.285 where: short stacking energy: -225.016 Base-Backbone interact. energy: -0.858 local terms energy: -246.832735 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -64.145 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -705.791546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.791546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.292571 (E_RNA) where: Base-Base interactions energy: -481.414 where: short stacking energy: -201.045 Base-Backbone interact. energy: -0.120 local terms energy: -224.759308 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -52.100 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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -666.223522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.223522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.844479 (E_RNA) where: Base-Base interactions energy: -443.015 where: short stacking energy: -178.640 Base-Backbone interact. energy: -1.744 local terms energy: -226.085860 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1004.734733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.734733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.812817 (E_RNA) where: Base-Base interactions energy: -677.439 where: short stacking energy: -298.541 Base-Backbone interact. energy: -2.423 local terms energy: -324.951320 where: bonds (distance) C4'-P energy: -65.140 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -66.735 flat angles P-C4'-P energy: -45.077 tors. eta vs tors. theta energy: -84.171 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1001.052085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.052085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.606290 (E_RNA) where: Base-Base interactions energy: -708.316 where: short stacking energy: -294.561 Base-Backbone interact. energy: -1.187 local terms energy: -292.102921 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -61.913 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -86.323 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: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -981.013039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.013039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.339341 (E_RNA) where: Base-Base interactions energy: -673.045 where: short stacking energy: -276.465 Base-Backbone interact. energy: -1.180 local terms energy: -309.114140 where: bonds (distance) C4'-P energy: -59.312 bonds (distance) P-C4' energy: -62.498 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -50.239 tors. eta vs tors. theta energy: -78.865 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -949.130766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.130766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.383905 (E_RNA) where: Base-Base interactions energy: -650.328 where: short stacking energy: -291.997 Base-Backbone interact. energy: -1.549 local terms energy: -299.506926 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -82.338 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -938.791851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.791851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.645126 (E_RNA) where: Base-Base interactions energy: -634.282 where: short stacking energy: -282.294 Base-Backbone interact. energy: -1.192 local terms energy: -305.171504 where: bonds (distance) C4'-P energy: -62.038 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -45.993 tors. eta vs tors. theta energy: -86.831 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -908.987574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.987574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.998093 (E_RNA) where: Base-Base interactions energy: -627.206 where: short stacking energy: -270.308 Base-Backbone interact. energy: -0.894 local terms energy: -283.897917 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -87.989 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -838.843894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.843894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.212426 (E_RNA) where: Base-Base interactions energy: -572.831 where: short stacking energy: -234.638 Base-Backbone interact. energy: -1.304 local terms energy: -267.077329 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -66.856 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -708.074786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.074786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.926062 (E_RNA) where: Base-Base interactions energy: -490.531 where: short stacking energy: -210.664 Base-Backbone interact. energy: -0.259 local terms energy: -221.136022 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -693.453611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.453611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.368685 (E_RNA) where: Base-Base interactions energy: -466.275 where: short stacking energy: -196.129 Base-Backbone interact. energy: -0.403 local terms energy: -227.691429 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -640.402275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.402275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.107155 (E_RNA) where: Base-Base interactions energy: -427.354 where: short stacking energy: -170.542 Base-Backbone interact. energy: -2.509 local terms energy: -212.244487 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1007.909674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.909674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.142895 (E_RNA) where: Base-Base interactions energy: -680.619 where: short stacking energy: -304.712 Base-Backbone interact. energy: -0.343 local terms energy: -327.180781 where: bonds (distance) C4'-P energy: -63.410 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -70.460 flat angles P-C4'-P energy: -50.836 tors. eta vs tors. theta energy: -83.575 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1022.580189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.580189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.978213 (E_RNA) where: Base-Base interactions energy: -704.505 where: short stacking energy: -305.762 Base-Backbone interact. energy: -0.487 local terms energy: -317.986468 where: bonds (distance) C4'-P energy: -62.150 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -67.614 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -92.207 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: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -981.023596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.023596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.193622 (E_RNA) where: Base-Base interactions energy: -677.883 where: short stacking energy: -295.965 Base-Backbone interact. energy: 1.724 local terms energy: -305.034474 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -45.556 tors. eta vs tors. theta energy: -86.372 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -958.941086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.941086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.335139 (E_RNA) where: Base-Base interactions energy: -665.317 where: short stacking energy: -281.849 Base-Backbone interact. energy: -1.342 local terms energy: -294.675557 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -82.076 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -951.419948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.419948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.119728 (E_RNA) where: Base-Base interactions energy: -649.896 where: short stacking energy: -274.754 Base-Backbone interact. energy: -1.270 local terms energy: -300.953764 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -81.715 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -899.163889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.163889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.062182 (E_RNA) where: Base-Base interactions energy: -619.563 where: short stacking energy: -252.508 Base-Backbone interact. energy: -0.567 local terms energy: -282.931457 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: 3.898 (S_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: 146 Temperature: 1.200000 Total energy: -836.895808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.895808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.213074 (E_RNA) where: Base-Base interactions energy: -591.790 where: short stacking energy: -244.699 Base-Backbone interact. energy: -2.214 local terms energy: -246.209264 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -63.540 Dist. restrs. and SS energy: 3.317 (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: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -730.760202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.760202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.124387 (E_RNA) where: Base-Base interactions energy: -499.745 where: short stacking energy: -206.649 Base-Backbone interact. energy: -1.801 local terms energy: -232.578291 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -719.504453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.504453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.400191 (E_RNA) where: Base-Base interactions energy: -488.047 where: short stacking energy: -211.978 Base-Backbone interact. energy: 1.656 local terms energy: -236.008752 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 2.896 (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: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -636.169423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.169423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.230851 (E_RNA) where: Base-Base interactions energy: -442.357 where: short stacking energy: -183.298 Base-Backbone interact. energy: -1.376 local terms energy: -192.497834 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1015.548135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.548135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.626732 (E_RNA) where: Base-Base interactions energy: -691.659 where: short stacking energy: -311.623 Base-Backbone interact. energy: -0.741 local terms energy: -323.227106 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -71.157 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -92.564 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: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1026.610578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.610578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.830099 (E_RNA) where: Base-Base interactions energy: -703.818 where: short stacking energy: -312.925 Base-Backbone interact. energy: -1.092 local terms energy: -321.920270 where: bonds (distance) C4'-P energy: -66.720 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -66.882 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -92.992 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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -984.660561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.660561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.440441 (E_RNA) where: Base-Base interactions energy: -681.594 where: short stacking energy: -291.234 Base-Backbone interact. energy: -0.311 local terms energy: -303.535516 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -68.647 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -87.995 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -952.774614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.774614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.775075 (E_RNA) where: Base-Base interactions energy: -665.939 where: short stacking energy: -271.274 Base-Backbone interact. energy: -0.861 local terms energy: -287.974954 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -80.829 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: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -966.752491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.752491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.580855 (E_RNA) where: Base-Base interactions energy: -682.022 where: short stacking energy: -293.016 Base-Backbone interact. energy: -1.595 local terms energy: -283.963778 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -43.261 tors. eta vs tors. theta energy: -91.051 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -921.530774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.530774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.947698 (E_RNA) where: Base-Base interactions energy: -648.424 where: short stacking energy: -289.376 Base-Backbone interact. energy: -0.828 local terms energy: -276.695604 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -64.316 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -88.176 Dist. restrs. and SS energy: 4.417 (S_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: 147 Temperature: 1.200000 Total energy: -824.005313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.005313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.929576 (E_RNA) where: Base-Base interactions energy: -585.440 where: short stacking energy: -237.369 Base-Backbone interact. energy: -0.036 local terms energy: -240.452776 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -56.270 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -761.981748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.981748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.556036 (E_RNA) where: Base-Base interactions energy: -528.843 where: short stacking energy: -213.673 Base-Backbone interact. energy: 2.019 local terms energy: -237.732480 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -57.151 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -690.159873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.159873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.538919 (E_RNA) where: Base-Base interactions energy: -462.664 where: short stacking energy: -209.856 Base-Backbone interact. energy: -0.850 local terms energy: -230.024376 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -624.965049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.965049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.538832 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -184.493 Base-Backbone interact. energy: -2.270 local terms energy: -197.196379 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1010.916937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.916937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.809565 (E_RNA) where: Base-Base interactions energy: -698.445 where: short stacking energy: -304.950 Base-Backbone interact. energy: -2.946 local terms energy: -310.418589 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -51.260 tors. eta vs tors. theta energy: -88.139 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: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1006.704005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.704005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.854518 (E_RNA) where: Base-Base interactions energy: -692.719 where: short stacking energy: -297.056 Base-Backbone interact. energy: 1.038 local terms energy: -315.174026 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -89.060 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -984.184269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.184269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.524064 (E_RNA) where: Base-Base interactions energy: -671.518 where: short stacking energy: -278.475 Base-Backbone interact. energy: -1.337 local terms energy: -311.669106 where: bonds (distance) C4'-P energy: -57.924 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -64.868 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -84.244 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -954.012467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.012467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.603038 (E_RNA) where: Base-Base interactions energy: -661.829 where: short stacking energy: -287.009 Base-Backbone interact. energy: -0.461 local terms energy: -293.312301 where: bonds (distance) C4'-P energy: -62.719 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -82.052 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -944.895793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.895793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.276192 (E_RNA) where: Base-Base interactions energy: -658.654 where: short stacking energy: -281.949 Base-Backbone interact. energy: -0.740 local terms energy: -285.882668 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -88.960 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -892.725002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.725002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.073122 (E_RNA) where: Base-Base interactions energy: -619.031 where: short stacking energy: -255.698 Base-Backbone interact. energy: 0.332 local terms energy: -276.374246 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -82.618 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -770.677024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.677024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.103445 (E_RNA) where: Base-Base interactions energy: -536.767 where: short stacking energy: -224.516 Base-Backbone interact. energy: -0.717 local terms energy: -235.619624 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -57.839 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -797.419351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.419351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.737823 (E_RNA) where: Base-Base interactions energy: -551.692 where: short stacking energy: -220.029 Base-Backbone interact. energy: -0.341 local terms energy: -247.705471 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: 2.318 (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: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -736.340715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.340715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.156282 (E_RNA) where: Base-Base interactions energy: -489.512 where: short stacking energy: -219.384 Base-Backbone interact. energy: -0.495 local terms energy: -247.149552 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -64.402 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -683.652920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.652920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.269577 (E_RNA) where: Base-Base interactions energy: -453.834 where: short stacking energy: -193.955 Base-Backbone interact. energy: 2.751 local terms energy: -233.186157 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -43.335 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: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1012.580382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.580382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.547888 (E_RNA) where: Base-Base interactions energy: -707.376 where: short stacking energy: -297.612 Base-Backbone interact. energy: -0.106 local terms energy: -306.065571 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -64.147 flat angles P-C4'-P energy: -51.187 tors. eta vs tors. theta energy: -80.184 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: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1011.322026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.322026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.488866 (E_RNA) where: Base-Base interactions energy: -695.708 where: short stacking energy: -295.912 Base-Backbone interact. energy: -0.368 local terms energy: -316.412401 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -66.436 flat angles P-C4'-P energy: -46.630 tors. eta vs tors. theta energy: -89.262 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: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -980.885461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.885461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.663469 (E_RNA) where: Base-Base interactions energy: -685.074 where: short stacking energy: -289.441 Base-Backbone interact. energy: -2.389 local terms energy: -294.200001 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -85.153 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: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -944.094985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.094985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.153977 (E_RNA) where: Base-Base interactions energy: -659.279 where: short stacking energy: -269.842 Base-Backbone interact. energy: 0.774 local terms energy: -287.648730 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -79.322 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -961.773638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.773638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.341198 (E_RNA) where: Base-Base interactions energy: -671.688 where: short stacking energy: -307.465 Base-Backbone interact. energy: -1.399 local terms energy: -289.254642 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -59.809 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -87.294 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -887.033597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.033597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.221248 (E_RNA) where: Base-Base interactions energy: -599.881 where: short stacking energy: -239.492 Base-Backbone interact. energy: -0.304 local terms energy: -289.036281 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -73.180 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -769.994745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.994745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.290109 (E_RNA) where: Base-Base interactions energy: -528.824 where: short stacking energy: -211.152 Base-Backbone interact. energy: -1.490 local terms energy: -241.975771 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -56.289 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -792.610524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.610524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.160572 (E_RNA) where: Base-Base interactions energy: -551.632 where: short stacking energy: -225.006 Base-Backbone interact. energy: -0.091 local terms energy: -243.437671 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -57.744 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -709.735038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.735038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.002378 (E_RNA) where: Base-Base interactions energy: -460.489 where: short stacking energy: -211.532 Base-Backbone interact. energy: -2.690 local terms energy: -249.823425 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -63.626 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -672.308650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.308650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.579514 (E_RNA) where: Base-Base interactions energy: -466.167 where: short stacking energy: -195.359 Base-Backbone interact. energy: -0.836 local terms energy: -207.576310 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1014.103116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.103116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.663202 (E_RNA) where: Base-Base interactions energy: -701.646 where: short stacking energy: -302.021 Base-Backbone interact. energy: -1.532 local terms energy: -311.485497 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -60.022 flat angles C4'-P-C4' energy: -66.329 flat angles P-C4'-P energy: -46.078 tors. eta vs tors. theta energy: -83.847 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1015.787191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.787191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.984725 (E_RNA) where: Base-Base interactions energy: -710.212 where: short stacking energy: -296.966 Base-Backbone interact. energy: -1.741 local terms energy: -304.031523 where: bonds (distance) C4'-P energy: -58.972 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -91.274 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -984.695784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.695784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.973655 (E_RNA) where: Base-Base interactions energy: -690.152 where: short stacking energy: -296.492 Base-Backbone interact. energy: -1.822 local terms energy: -292.999784 where: bonds (distance) C4'-P energy: -56.708 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -62.355 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -89.788 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: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -934.538462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.538462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.586948 (E_RNA) where: Base-Base interactions energy: -668.661 where: short stacking energy: -281.808 Base-Backbone interact. energy: -2.052 local terms energy: -265.873929 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -76.057 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -932.133986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.133986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.804394 (E_RNA) where: Base-Base interactions energy: -632.824 where: short stacking energy: -277.859 Base-Backbone interact. energy: -1.044 local terms energy: -300.936246 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -59.873 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -82.106 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -906.334954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.334954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.653887 (E_RNA) where: Base-Base interactions energy: -623.237 where: short stacking energy: -264.309 Base-Backbone interact. energy: -3.019 local terms energy: -280.397831 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -64.319 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -81.713 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -818.716509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.716509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.258822 (E_RNA) where: Base-Base interactions energy: -543.955 where: short stacking energy: -235.917 Base-Backbone interact. energy: -0.135 local terms energy: -276.168837 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -72.347 Dist. restrs. and SS energy: 1.542 (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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -745.052679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.052679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.214925 (E_RNA) where: Base-Base interactions energy: -520.693 where: short stacking energy: -215.708 Base-Backbone interact. energy: -2.418 local terms energy: -224.103732 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -681.363173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.363173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.606024 (E_RNA) where: Base-Base interactions energy: -461.994 where: short stacking energy: -198.945 Base-Backbone interact. energy: 0.310 local terms energy: -223.921870 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -656.509694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.509694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.906839 (E_RNA) where: Base-Base interactions energy: -448.162 where: short stacking energy: -177.008 Base-Backbone interact. energy: 0.663 local terms energy: -211.408120 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -41.674 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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1011.944987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.944987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.125827 (E_RNA) where: Base-Base interactions energy: -697.261 where: short stacking energy: -295.970 Base-Backbone interact. energy: -2.623 local terms energy: -312.241883 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -65.513 flat angles P-C4'-P energy: -49.841 tors. eta vs tors. theta energy: -92.478 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1004.194895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.194895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.817176 (E_RNA) where: Base-Base interactions energy: -691.958 where: short stacking energy: -296.935 Base-Backbone interact. energy: -1.307 local terms energy: -311.552220 where: bonds (distance) C4'-P energy: -58.715 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -67.035 flat angles P-C4'-P energy: -48.638 tors. eta vs tors. theta energy: -80.912 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: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -992.050639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.050639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.611697 (E_RNA) where: Base-Base interactions energy: -702.559 where: short stacking energy: -298.749 Base-Backbone interact. energy: 2.389 local terms energy: -292.441641 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -80.885 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -958.184527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.184527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.200231 (E_RNA) where: Base-Base interactions energy: -665.982 where: short stacking energy: -283.236 Base-Backbone interact. energy: -0.390 local terms energy: -293.828501 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -68.202 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -82.191 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -926.420345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.420345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.785159 (E_RNA) where: Base-Base interactions energy: -645.281 where: short stacking energy: -267.028 Base-Backbone interact. energy: -0.213 local terms energy: -282.290965 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -86.741 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -899.409170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.409170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.271308 (E_RNA) where: Base-Base interactions energy: -624.248 where: short stacking energy: -270.067 Base-Backbone interact. energy: -0.985 local terms energy: -275.037790 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -76.434 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -827.954905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.954905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.549240 (E_RNA) where: Base-Base interactions energy: -580.975 where: short stacking energy: -218.540 Base-Backbone interact. energy: -0.996 local terms energy: -247.578987 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -743.565452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.565452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.125513 (E_RNA) where: Base-Base interactions energy: -528.918 where: short stacking energy: -203.715 Base-Backbone interact. energy: 1.286 local terms energy: -221.494239 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -728.611443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.611443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.302591 (E_RNA) where: Base-Base interactions energy: -482.272 where: short stacking energy: -213.137 Base-Backbone interact. energy: -0.738 local terms energy: -246.292322 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -675.659042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.659042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.218762 (E_RNA) where: Base-Base interactions energy: -458.520 where: short stacking energy: -189.221 Base-Backbone interact. energy: -0.028 local terms energy: -219.670783 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1016.318812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.318812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.710200 (E_RNA) where: Base-Base interactions energy: -713.568 where: short stacking energy: -302.380 Base-Backbone interact. energy: -0.124 local terms energy: -303.017954 where: bonds (distance) C4'-P energy: -59.298 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -81.292 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -988.934124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.934124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.374129 (E_RNA) where: Base-Base interactions energy: -683.965 where: short stacking energy: -293.087 Base-Backbone interact. energy: -0.588 local terms energy: -304.821166 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -990.001403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.001403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.422365 (E_RNA) where: Base-Base interactions energy: -693.285 where: short stacking energy: -285.288 Base-Backbone interact. energy: -0.702 local terms energy: -296.435462 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -83.724 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: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -936.720252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.720252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.025034 (E_RNA) where: Base-Base interactions energy: -653.722 where: short stacking energy: -277.860 Base-Backbone interact. energy: -2.617 local terms energy: -281.686759 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -63.777 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -72.256 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -910.877048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.877048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.312450 (E_RNA) where: Base-Base interactions energy: -640.562 where: short stacking energy: -259.270 Base-Backbone interact. energy: -2.372 local terms energy: -268.377651 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -48.265 tors. eta vs tors. theta energy: -69.354 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -908.330249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.330249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.659785 (E_RNA) where: Base-Base interactions energy: -636.087 where: short stacking energy: -270.256 Base-Backbone interact. energy: -0.069 local terms energy: -273.503663 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -80.329 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -839.093755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.093755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.832725 (E_RNA) where: Base-Base interactions energy: -587.261 where: short stacking energy: -239.998 Base-Backbone interact. energy: -0.938 local terms energy: -252.634209 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -64.897 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -745.194990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.194990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.195464 (E_RNA) where: Base-Base interactions energy: -511.665 where: short stacking energy: -212.016 Base-Backbone interact. energy: 0.231 local terms energy: -235.761149 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -52.291 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: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -669.969664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.969664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.109605 (E_RNA) where: Base-Base interactions energy: -440.431 where: short stacking energy: -185.987 Base-Backbone interact. energy: -0.421 local terms energy: -230.257732 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -683.753215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.753215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.021658 (E_RNA) where: Base-Base interactions energy: -459.571 where: short stacking energy: -190.491 Base-Backbone interact. energy: 2.511 local terms energy: -226.961372 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1026.749912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.749912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.046623 (E_RNA) where: Base-Base interactions energy: -718.966 where: short stacking energy: -314.811 Base-Backbone interact. energy: -0.459 local terms energy: -307.620895 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -65.473 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -83.806 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1005.882327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.882327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.669087 (E_RNA) where: Base-Base interactions energy: -695.183 where: short stacking energy: -297.467 Base-Backbone interact. energy: -1.591 local terms energy: -309.895223 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -65.925 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -86.139 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -968.858380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.858380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.315190 (E_RNA) where: Base-Base interactions energy: -671.817 where: short stacking energy: -293.012 Base-Backbone interact. energy: -1.696 local terms energy: -295.802408 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -55.299 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -83.161 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -938.732833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.732833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.064566 (E_RNA) where: Base-Base interactions energy: -633.590 where: short stacking energy: -280.207 Base-Backbone interact. energy: -0.193 local terms energy: -306.281615 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -66.831 flat angles P-C4'-P energy: -47.321 tors. eta vs tors. theta energy: -79.369 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -940.750620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.750620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.174483 (E_RNA) where: Base-Base interactions energy: -652.180 where: short stacking energy: -286.522 Base-Backbone interact. energy: 1.951 local terms energy: -292.945530 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -65.847 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -82.666 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -919.135371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.135371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.399022 (E_RNA) where: Base-Base interactions energy: -637.263 where: short stacking energy: -264.418 Base-Backbone interact. energy: -0.955 local terms energy: -281.180957 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -59.471 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -74.727 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -830.923389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.923389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.169748 (E_RNA) where: Base-Base interactions energy: -586.296 where: short stacking energy: -238.324 Base-Backbone interact. energy: 1.990 local terms energy: -248.863551 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -67.472 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -700.942647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.942647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.664964 (E_RNA) where: Base-Base interactions energy: -469.422 where: short stacking energy: -202.290 Base-Backbone interact. energy: -1.193 local terms energy: -231.049822 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -55.917 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: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -706.646624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.646624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.387162 (E_RNA) where: Base-Base interactions energy: -475.273 where: short stacking energy: -213.936 Base-Backbone interact. energy: -1.860 local terms energy: -232.253732 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -67.958 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -730.904436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.904436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.746770 (E_RNA) where: Base-Base interactions energy: -498.275 where: short stacking energy: -206.030 Base-Backbone interact. energy: -2.023 local terms energy: -232.449412 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -57.387 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1047.574167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.574167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.741456 (E_RNA) where: Base-Base interactions energy: -724.544 where: short stacking energy: -311.396 Base-Backbone interact. energy: 0.068 local terms energy: -323.264597 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -70.272 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -85.922 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: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1020.616031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.616031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.038139 (E_RNA) where: Base-Base interactions energy: -708.274 where: short stacking energy: -303.830 Base-Backbone interact. energy: -1.467 local terms energy: -311.296400 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -50.588 tors. eta vs tors. theta energy: -89.519 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: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -981.363214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.363214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.815057 (E_RNA) where: Base-Base interactions energy: -673.087 where: short stacking energy: -286.229 Base-Backbone interact. energy: -1.046 local terms energy: -307.681959 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -70.807 flat angles P-C4'-P energy: -48.919 tors. eta vs tors. theta energy: -80.522 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -920.912207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.912207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.406670 (E_RNA) where: Base-Base interactions energy: -654.063 where: short stacking energy: -271.999 Base-Backbone interact. energy: 0.199 local terms energy: -267.543223 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -70.949 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -934.892741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.892741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.275650 (E_RNA) where: Base-Base interactions energy: -663.628 where: short stacking energy: -277.279 Base-Backbone interact. energy: -0.742 local terms energy: -272.905568 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -77.970 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -899.401270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.401270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.690235 (E_RNA) where: Base-Base interactions energy: -611.544 where: short stacking energy: -250.803 Base-Backbone interact. energy: -1.102 local terms energy: -288.043789 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -63.397 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -78.003 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: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -736.315521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.315521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.899470 (E_RNA) where: Base-Base interactions energy: -508.505 where: short stacking energy: -201.726 Base-Backbone interact. energy: -1.322 local terms energy: -227.073070 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -826.799166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.799166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.004922 (E_RNA) where: Base-Base interactions energy: -565.473 where: short stacking energy: -244.613 Base-Backbone interact. energy: 0.542 local terms energy: -266.073793 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -65.579 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -69.858 Dist. restrs. and SS energy: 4.206 (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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -689.722574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.722574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.003601 (E_RNA) where: Base-Base interactions energy: -484.268 where: short stacking energy: -199.971 Base-Backbone interact. energy: -1.159 local terms energy: -206.576331 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -694.658127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.658127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.377245 (E_RNA) where: Base-Base interactions energy: -477.325 where: short stacking energy: -201.890 Base-Backbone interact. energy: -0.908 local terms energy: -217.143847 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1021.757478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.757478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.095607 (E_RNA) where: Base-Base interactions energy: -707.702 where: short stacking energy: -311.309 Base-Backbone interact. energy: -0.715 local terms energy: -313.678787 where: bonds (distance) C4'-P energy: -55.955 bonds (distance) P-C4' energy: -56.497 flat angles C4'-P-C4' energy: -69.623 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -89.303 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1010.604317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.604317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.706317 (E_RNA) where: Base-Base interactions energy: -705.472 where: short stacking energy: -294.548 Base-Backbone interact. energy: -1.234 local terms energy: -304.000615 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -61.698 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -87.961 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -981.469243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.469243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.994452 (E_RNA) where: Base-Base interactions energy: -686.742 where: short stacking energy: -305.334 Base-Backbone interact. energy: 0.136 local terms energy: -295.388948 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -44.289 tors. eta vs tors. theta energy: -82.728 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -983.273331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.273331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.875452 (E_RNA) where: Base-Base interactions energy: -672.870 where: short stacking energy: -290.144 Base-Backbone interact. energy: -0.081 local terms energy: -311.924413 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -66.557 flat angles P-C4'-P energy: -53.178 tors. eta vs tors. theta energy: -81.243 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: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -912.537198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.537198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.186598 (E_RNA) where: Base-Base interactions energy: -627.460 where: short stacking energy: -272.556 Base-Backbone interact. energy: -0.467 local terms energy: -285.258795 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -78.480 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: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -893.960844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.960844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.359124 (E_RNA) where: Base-Base interactions energy: -619.728 where: short stacking energy: -259.590 Base-Backbone interact. energy: -1.225 local terms energy: -273.405653 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -81.125 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -755.625937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.625937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.175860 (E_RNA) where: Base-Base interactions energy: -520.026 where: short stacking energy: -222.106 Base-Backbone interact. energy: -0.277 local terms energy: -235.872299 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -54.148 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -819.360572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.360572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.008373 (E_RNA) where: Base-Base interactions energy: -571.282 where: short stacking energy: -234.205 Base-Backbone interact. energy: -1.306 local terms energy: -250.421209 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -60.499 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -67.496 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -684.725901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.725901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.139361 (E_RNA) where: Base-Base interactions energy: -450.303 where: short stacking energy: -189.218 Base-Backbone interact. energy: 0.796 local terms energy: -237.632147 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -701.186798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.186798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.352860 (E_RNA) where: Base-Base interactions energy: -497.944 where: short stacking energy: -211.203 Base-Backbone interact. energy: -2.430 local terms energy: -201.978808 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1036.114620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.114620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.284592 (E_RNA) where: Base-Base interactions energy: -726.102 where: short stacking energy: -309.317 Base-Backbone interact. energy: -1.411 local terms energy: -308.771163 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -82.704 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1004.696718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.696718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.823171 (E_RNA) where: Base-Base interactions energy: -699.557 where: short stacking energy: -299.528 Base-Backbone interact. energy: 0.255 local terms energy: -305.520558 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -69.978 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -86.272 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -967.473004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.473004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.841961 (E_RNA) where: Base-Base interactions energy: -668.878 where: short stacking energy: -283.090 Base-Backbone interact. energy: -1.239 local terms energy: -298.725015 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -81.592 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -934.262380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.262380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.669456 (E_RNA) where: Base-Base interactions energy: -658.329 where: short stacking energy: -274.392 Base-Backbone interact. energy: -0.241 local terms energy: -277.100132 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -74.563 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -919.066754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.066754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.487203 (E_RNA) where: Base-Base interactions energy: -631.376 where: short stacking energy: -266.294 Base-Backbone interact. energy: -1.353 local terms energy: -286.758633 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -61.925 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -81.916 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -924.373695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.373695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.056231 (E_RNA) where: Base-Base interactions energy: -643.525 where: short stacking energy: -270.598 Base-Backbone interact. energy: -1.548 local terms energy: -279.983529 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -70.293 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -79.069 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -833.102831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.102831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.458810 (E_RNA) where: Base-Base interactions energy: -576.673 where: short stacking energy: -227.336 Base-Backbone interact. energy: -1.813 local terms energy: -256.973503 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -67.426 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -716.221297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.221297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.053507 (E_RNA) where: Base-Base interactions energy: -473.978 where: short stacking energy: -200.984 Base-Backbone interact. energy: -0.302 local terms energy: -242.773606 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -51.122 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: 156 Temperature: 1.300000 Total energy: -684.078266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.078266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.994405 (E_RNA) where: Base-Base interactions energy: -460.968 where: short stacking energy: -195.013 Base-Backbone interact. energy: 1.807 local terms energy: -227.832977 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 2.916 (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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -720.716168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.716168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.489736 (E_RNA) where: Base-Base interactions energy: -492.458 where: short stacking energy: -214.348 Base-Backbone interact. energy: -0.152 local terms energy: -228.878943 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -56.804 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1021.087877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.087877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.631276 (E_RNA) where: Base-Base interactions energy: -711.689 where: short stacking energy: -306.156 Base-Backbone interact. energy: -0.440 local terms energy: -311.502079 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -86.663 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1015.883855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.883855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.073016 (E_RNA) where: Base-Base interactions energy: -713.499 where: short stacking energy: -295.163 Base-Backbone interact. energy: -0.532 local terms energy: -302.042795 where: bonds (distance) C4'-P energy: -52.603 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -64.879 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -84.106 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -969.181204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.181204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.510076 (E_RNA) where: Base-Base interactions energy: -678.276 where: short stacking energy: -289.281 Base-Backbone interact. energy: 0.244 local terms energy: -291.477877 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -64.842 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -79.971 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -949.132651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.132651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.722054 (E_RNA) where: Base-Base interactions energy: -664.111 where: short stacking energy: -284.034 Base-Backbone interact. energy: -0.705 local terms energy: -286.905303 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -61.794 flat angles C4'-P-C4' energy: -59.709 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -80.995 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -909.266011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.266011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.934359 (E_RNA) where: Base-Base interactions energy: -617.434 where: short stacking energy: -273.081 Base-Backbone interact. energy: -0.858 local terms energy: -291.642795 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -77.714 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -915.825813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.825813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.569013 (E_RNA) where: Base-Base interactions energy: -630.861 where: short stacking energy: -266.211 Base-Backbone interact. energy: -0.606 local terms energy: -285.101281 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -74.990 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -826.014758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.014758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.859446 (E_RNA) where: Base-Base interactions energy: -571.130 where: short stacking energy: -219.664 Base-Backbone interact. energy: -0.566 local terms energy: -257.163722 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -729.459378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.459378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.030532 (E_RNA) where: Base-Base interactions energy: -493.949 where: short stacking energy: -209.180 Base-Backbone interact. energy: 3.040 local terms energy: -239.121352 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -57.248 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -735.280198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.280198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.870199 (E_RNA) where: Base-Base interactions energy: -511.649 where: short stacking energy: -228.813 Base-Backbone interact. energy: -1.734 local terms energy: -224.486645 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -697.750595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.750595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.073176 (E_RNA) where: Base-Base interactions energy: -480.364 where: short stacking energy: -212.420 Base-Backbone interact. energy: -2.169 local terms energy: -216.539659 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -53.611 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1027.863311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.863311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.372860 (E_RNA) where: Base-Base interactions energy: -716.934 where: short stacking energy: -312.867 Base-Backbone interact. energy: -2.123 local terms energy: -309.315805 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -84.279 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1005.321646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.321646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.540605 (E_RNA) where: Base-Base interactions energy: -698.570 where: short stacking energy: -299.027 Base-Backbone interact. energy: -0.391 local terms energy: -309.580023 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -87.083 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -970.169632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.169632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.673677 (E_RNA) where: Base-Base interactions energy: -680.396 where: short stacking energy: -291.253 Base-Backbone interact. energy: -1.390 local terms energy: -289.887557 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -66.309 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -79.795 Dist. restrs. and SS energy: 1.504 (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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -945.883488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.883488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.072223 (E_RNA) where: Base-Base interactions energy: -636.140 where: short stacking energy: -268.069 Base-Backbone interact. energy: -0.474 local terms energy: -309.458520 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -65.529 flat angles P-C4'-P energy: -54.011 tors. eta vs tors. theta energy: -75.047 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -935.274881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.274881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.729200 (E_RNA) where: Base-Base interactions energy: -651.191 where: short stacking energy: -268.875 Base-Backbone interact. energy: -0.371 local terms energy: -284.166799 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -76.717 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -884.935856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.935856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.418855 (E_RNA) where: Base-Base interactions energy: -610.787 where: short stacking energy: -262.961 Base-Backbone interact. energy: -0.242 local terms energy: -274.390001 where: bonds (distance) C4'-P energy: -56.437 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -71.903 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -829.015113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.015113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.671139 (E_RNA) where: Base-Base interactions energy: -568.572 where: short stacking energy: -231.946 Base-Backbone interact. energy: -0.933 local terms energy: -263.166634 where: bonds (distance) C4'-P energy: -58.106 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -61.686 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -740.543741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.543741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.821009 (E_RNA) where: Base-Base interactions energy: -503.554 where: short stacking energy: -203.289 Base-Backbone interact. energy: -0.460 local terms energy: -236.807256 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -702.986389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.986389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.057773 (E_RNA) where: Base-Base interactions energy: -471.252 where: short stacking energy: -190.796 Base-Backbone interact. energy: -0.608 local terms energy: -233.198569 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -662.643055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.643055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.085170 (E_RNA) where: Base-Base interactions energy: -446.644 where: short stacking energy: -176.431 Base-Backbone interact. energy: -1.182 local terms energy: -216.259803 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -47.749 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: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1042.351958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.351958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.601985 (E_RNA) where: Base-Base interactions energy: -721.349 where: short stacking energy: -315.431 Base-Backbone interact. energy: -1.628 local terms energy: -319.624856 where: bonds (distance) C4'-P energy: -62.868 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -92.548 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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1009.293402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.293402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.169501 (E_RNA) where: Base-Base interactions energy: -696.735 where: short stacking energy: -300.425 Base-Backbone interact. energy: 1.458 local terms energy: -316.892262 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -65.400 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -88.725 Dist. restrs. and SS energy: 2.876 (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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -983.477103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.477103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.241869 (E_RNA) where: Base-Base interactions energy: -682.329 where: short stacking energy: -299.289 Base-Backbone interact. energy: -0.993 local terms energy: -301.919413 where: bonds (distance) C4'-P energy: -57.003 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -80.944 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -958.936263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.936263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.297978 (E_RNA) where: Base-Base interactions energy: -661.319 where: short stacking energy: -284.041 Base-Backbone interact. energy: -1.859 local terms energy: -297.119153 where: bonds (distance) C4'-P energy: -61.162 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -66.721 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -74.591 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: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -942.094181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.094181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.974073 (E_RNA) where: Base-Base interactions energy: -647.976 where: short stacking energy: -279.693 Base-Backbone interact. energy: 0.417 local terms energy: -295.415566 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -73.275 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -837.942269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.942269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.476154 (E_RNA) where: Base-Base interactions energy: -582.267 where: short stacking energy: -247.930 Base-Backbone interact. energy: -1.756 local terms energy: -256.453197 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -79.955 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -886.656342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.656342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.942303 (E_RNA) where: Base-Base interactions energy: -624.244 where: short stacking energy: -273.390 Base-Backbone interact. energy: -0.527 local terms energy: -263.171461 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -80.916 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -725.190991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.190991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.602431 (E_RNA) where: Base-Base interactions energy: -504.657 where: short stacking energy: -220.783 Base-Backbone interact. energy: -1.707 local terms energy: -223.238305 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -58.448 Dist. restrs. and SS energy: 4.411 (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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -750.746600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.746600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.738724 (E_RNA) where: Base-Base interactions energy: -490.352 where: short stacking energy: -208.427 Base-Backbone interact. energy: -0.693 local terms energy: -260.694094 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -60.051 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -62.261 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: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -655.088327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.088327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.974236 (E_RNA) where: Base-Base interactions energy: -459.022 where: short stacking energy: -202.965 Base-Backbone interact. energy: 0.836 local terms energy: -200.788210 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 3.886 (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: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1007.403130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.403130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.916954 (E_RNA) where: Base-Base interactions energy: -712.737 where: short stacking energy: -300.804 Base-Backbone interact. energy: -0.453 local terms energy: -294.726803 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -63.368 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -82.269 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -989.281211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.281211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.375799 (E_RNA) where: Base-Base interactions energy: -694.437 where: short stacking energy: -286.617 Base-Backbone interact. energy: -1.884 local terms energy: -296.054700 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -62.851 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -85.349 Dist. restrs. and SS energy: 3.095 (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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -966.647592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.647592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.024405 (E_RNA) where: Base-Base interactions energy: -671.868 where: short stacking energy: -290.251 Base-Backbone interact. energy: -0.051 local terms energy: -296.105248 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -80.022 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -941.589267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.589267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.311075 (E_RNA) where: Base-Base interactions energy: -647.597 where: short stacking energy: -280.978 Base-Backbone interact. energy: -0.562 local terms energy: -295.152057 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -65.231 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -79.189 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -930.859150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.859150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.375116 (E_RNA) where: Base-Base interactions energy: -646.294 where: short stacking energy: -272.612 Base-Backbone interact. energy: -0.403 local terms energy: -285.677961 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -75.085 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -811.166531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.166531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.900061 (E_RNA) where: Base-Base interactions energy: -580.451 where: short stacking energy: -215.741 Base-Backbone interact. energy: 1.154 local terms energy: -233.602975 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 1.734 (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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -867.861416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.861416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.286680 (E_RNA) where: Base-Base interactions energy: -609.426 where: short stacking energy: -253.181 Base-Backbone interact. energy: 4.927 local terms energy: -263.788387 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -70.937 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: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -738.713414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.713414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.294986 (E_RNA) where: Base-Base interactions energy: -512.394 where: short stacking energy: -232.857 Base-Backbone interact. energy: 2.503 local terms energy: -230.404264 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: 1.582 (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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -690.248046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.248046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.584124 (E_RNA) where: Base-Base interactions energy: -466.939 where: short stacking energy: -199.152 Base-Backbone interact. energy: -0.820 local terms energy: -226.824767 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -690.778675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.778675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.537443 (E_RNA) where: Base-Base interactions energy: -456.274 where: short stacking energy: -193.036 Base-Backbone interact. energy: -0.799 local terms energy: -234.463939 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1046.654538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.654538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.807338 (E_RNA) where: Base-Base interactions energy: -734.903 where: short stacking energy: -301.300 Base-Backbone interact. energy: -0.461 local terms energy: -311.443395 where: bonds (distance) C4'-P energy: -63.693 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -84.364 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -987.613704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.613704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.961297 (E_RNA) where: Base-Base interactions energy: -682.619 where: short stacking energy: -282.640 Base-Backbone interact. energy: 0.022 local terms energy: -307.364373 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -69.171 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -86.181 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -982.406448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.406448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.078064 (E_RNA) where: Base-Base interactions energy: -678.155 where: short stacking energy: -295.977 Base-Backbone interact. energy: -1.006 local terms energy: -303.917573 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -66.607 flat angles P-C4'-P energy: -48.425 tors. eta vs tors. theta energy: -78.858 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -949.725402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.725402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.033093 (E_RNA) where: Base-Base interactions energy: -648.148 where: short stacking energy: -276.761 Base-Backbone interact. energy: -0.966 local terms energy: -302.919907 where: bonds (distance) C4'-P energy: -57.467 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -85.884 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -918.337028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.337028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.503424 (E_RNA) where: Base-Base interactions energy: -642.685 where: short stacking energy: -266.060 Base-Backbone interact. energy: -1.747 local terms energy: -274.071204 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -59.975 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -73.736 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -867.566893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.566893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.045302 (E_RNA) where: Base-Base interactions energy: -598.589 where: short stacking energy: -251.981 Base-Backbone interact. energy: -0.917 local terms energy: -268.539536 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -827.904022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.904022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.386861 (E_RNA) where: Base-Base interactions energy: -598.146 where: short stacking energy: -216.197 Base-Backbone interact. energy: -0.949 local terms energy: -231.291737 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -57.941 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -761.705481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.705481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.894323 (E_RNA) where: Base-Base interactions energy: -520.515 where: short stacking energy: -209.822 Base-Backbone interact. energy: -0.494 local terms energy: -242.884540 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -58.769 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -729.902884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.902884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.714385 (E_RNA) where: Base-Base interactions energy: -497.832 where: short stacking energy: -214.196 Base-Backbone interact. energy: -1.928 local terms energy: -231.954190 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -663.107354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.107354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.539342 (E_RNA) where: Base-Base interactions energy: -457.484 where: short stacking energy: -190.624 Base-Backbone interact. energy: 4.354 local terms energy: -210.409681 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -45.424 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: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1029.606653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.606653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.271175 (E_RNA) where: Base-Base interactions energy: -713.622 where: short stacking energy: -314.212 Base-Backbone interact. energy: -1.561 local terms energy: -315.088614 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -64.491 flat angles C4'-P-C4' energy: -70.139 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -91.658 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: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -992.142046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.142046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.102353 (E_RNA) where: Base-Base interactions energy: -694.277 where: short stacking energy: -295.320 Base-Backbone interact. energy: 0.214 local terms energy: -300.038868 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -84.392 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -981.654082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.654082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.902330 (E_RNA) where: Base-Base interactions energy: -686.592 where: short stacking energy: -290.857 Base-Backbone interact. energy: -3.136 local terms energy: -292.174460 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -64.940 flat angles P-C4'-P energy: -45.712 tors. eta vs tors. theta energy: -85.885 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: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -940.861375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.861375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.596483 (E_RNA) where: Base-Base interactions energy: -654.012 where: short stacking energy: -274.649 Base-Backbone interact. energy: -0.156 local terms energy: -289.428824 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -78.343 Dist. restrs. and SS energy: 2.735 (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: 162 Temperature: 1.100000 Total energy: -905.793461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.793461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.367375 (E_RNA) where: Base-Base interactions energy: -618.465 where: short stacking energy: -273.599 Base-Backbone interact. energy: -0.870 local terms energy: -287.032127 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -62.434 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -79.232 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: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -901.739651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.739651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.005146 (E_RNA) where: Base-Base interactions energy: -613.645 where: short stacking energy: -260.199 Base-Backbone interact. energy: -1.731 local terms energy: -287.629718 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -59.207 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -851.028053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.028053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.015412 (E_RNA) where: Base-Base interactions energy: -596.442 where: short stacking energy: -238.641 Base-Backbone interact. energy: 0.598 local terms energy: -257.170924 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 1.987 (S_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: 162 Temperature: 1.250000 Total energy: -783.894922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.894922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.764307 (E_RNA) where: Base-Base interactions energy: -519.777 where: short stacking energy: -223.653 Base-Backbone interact. energy: -0.363 local terms energy: -265.623411 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -69.142 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -740.461798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.461798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.368830 (E_RNA) where: Base-Base interactions energy: -504.990 where: short stacking energy: -220.198 Base-Backbone interact. energy: 0.295 local terms energy: -238.673723 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -650.889140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.889140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.638638 (E_RNA) where: Base-Base interactions energy: -445.626 where: short stacking energy: -193.649 Base-Backbone interact. energy: -0.236 local terms energy: -205.776495 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.071 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: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1024.032878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.032878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.480684 (E_RNA) where: Base-Base interactions energy: -719.078 where: short stacking energy: -312.875 Base-Backbone interact. energy: -1.152 local terms energy: -304.250391 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -64.676 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -86.705 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: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1003.560856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.560856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.390112 (E_RNA) where: Base-Base interactions energy: -675.922 where: short stacking energy: -305.294 Base-Backbone interact. energy: -2.235 local terms energy: -326.233324 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -59.192 flat angles C4'-P-C4' energy: -66.603 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -94.123 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -987.349975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.349975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.038545 (E_RNA) where: Base-Base interactions energy: -684.569 where: short stacking energy: -297.584 Base-Backbone interact. energy: -0.990 local terms energy: -304.480180 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -83.912 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -953.573661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.573661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.803344 (E_RNA) where: Base-Base interactions energy: -651.230 where: short stacking energy: -269.870 Base-Backbone interact. energy: 3.993 local terms energy: -308.566217 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -86.069 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -888.006249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.006249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.719541 (E_RNA) where: Base-Base interactions energy: -611.526 where: short stacking energy: -273.490 Base-Backbone interact. energy: -1.234 local terms energy: -275.959672 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -81.235 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: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -868.731468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.731468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.875132 (E_RNA) where: Base-Base interactions energy: -597.567 where: short stacking energy: -257.187 Base-Backbone interact. energy: -0.053 local terms energy: -271.255174 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -76.708 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -849.741567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.741567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.708189 (E_RNA) where: Base-Base interactions energy: -592.453 where: short stacking energy: -249.501 Base-Backbone interact. energy: -1.335 local terms energy: -257.919907 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -62.040 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 1.967 (S_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: 163 Temperature: 1.250000 Total energy: -752.109632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.109632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.256562 (E_RNA) where: Base-Base interactions energy: -513.916 where: short stacking energy: -221.164 Base-Backbone interact. energy: -0.308 local terms energy: -239.032198 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -60.181 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -698.189533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.189533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.608820 (E_RNA) where: Base-Base interactions energy: -484.374 where: short stacking energy: -204.460 Base-Backbone interact. energy: -1.007 local terms energy: -213.228231 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -48.505 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -670.893070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.893070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.396720 (E_RNA) where: Base-Base interactions energy: -479.672 where: short stacking energy: -193.247 Base-Backbone interact. energy: -1.055 local terms energy: -190.670168 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1037.014554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.014554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.621236 (E_RNA) where: Base-Base interactions energy: -731.467 where: short stacking energy: -295.893 Base-Backbone interact. energy: -1.551 local terms energy: -304.603062 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -69.364 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -83.808 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1001.726895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.726895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.716104 (E_RNA) where: Base-Base interactions energy: -689.961 where: short stacking energy: -313.019 Base-Backbone interact. energy: -0.537 local terms energy: -313.217920 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -64.652 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -88.311 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -975.045941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.045941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.214764 (E_RNA) where: Base-Base interactions energy: -675.807 where: short stacking energy: -288.810 Base-Backbone interact. energy: -0.155 local terms energy: -301.252590 where: bonds (distance) C4'-P energy: -56.783 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -80.713 Dist. restrs. and SS energy: 2.169 (S_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: -957.832274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.832274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.919327 (E_RNA) where: Base-Base interactions energy: -663.602 where: short stacking energy: -294.250 Base-Backbone interact. energy: -0.041 local terms energy: -296.276576 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -50.339 tors. eta vs tors. theta energy: -85.012 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -910.736334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.736334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.215707 (E_RNA) where: Base-Base interactions energy: -632.999 where: short stacking energy: -274.662 Base-Backbone interact. energy: -0.899 local terms energy: -277.317114 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -81.382 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: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -864.851931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.851931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.173988 (E_RNA) where: Base-Base interactions energy: -603.793 where: short stacking energy: -269.655 Base-Backbone interact. energy: -0.555 local terms energy: -263.825827 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -71.495 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -842.518508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.518508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.423917 (E_RNA) where: Base-Base interactions energy: -577.339 where: short stacking energy: -230.661 Base-Backbone interact. energy: 6.980 local terms energy: -274.064672 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -46.908 tors. eta vs tors. theta energy: -67.637 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -785.891352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.891352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.484987 (E_RNA) where: Base-Base interactions energy: -530.965 where: short stacking energy: -234.594 Base-Backbone interact. energy: -1.366 local terms energy: -256.153492 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -682.314927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.314927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.226293 (E_RNA) where: Base-Base interactions energy: -450.771 where: short stacking energy: -182.601 Base-Backbone interact. energy: -0.341 local terms energy: -232.114245 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -681.361252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.361252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.304355 (E_RNA) where: Base-Base interactions energy: -468.412 where: short stacking energy: -201.501 Base-Backbone interact. energy: 2.924 local terms energy: -216.816125 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1027.528204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.528204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.872676 (E_RNA) where: Base-Base interactions energy: -719.184 where: short stacking energy: -307.462 Base-Backbone interact. energy: -1.454 local terms energy: -307.234064 where: bonds (distance) C4'-P energy: -61.579 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -87.421 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: 165 Temperature: 0.950000 Total energy: -1007.458907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.458907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.213456 (E_RNA) where: Base-Base interactions energy: -688.835 where: short stacking energy: -303.612 Base-Backbone interact. energy: -1.122 local terms energy: -319.257285 where: bonds (distance) C4'-P energy: -65.025 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -91.473 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -944.727534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.727534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.529451 (E_RNA) where: Base-Base interactions energy: -650.835 where: short stacking energy: -276.752 Base-Backbone interact. energy: -1.530 local terms energy: -294.164771 where: bonds (distance) C4'-P energy: -63.300 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -63.297 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -80.019 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -950.712401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.712401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.678489 (E_RNA) where: Base-Base interactions energy: -655.529 where: short stacking energy: -280.147 Base-Backbone interact. energy: -0.644 local terms energy: -296.505176 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -87.569 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -909.278846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.278846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.662310 (E_RNA) where: Base-Base interactions energy: -635.588 where: short stacking energy: -262.394 Base-Backbone interact. energy: -2.413 local terms energy: -271.661905 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -72.402 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: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -844.875189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.875189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.055375 (E_RNA) where: Base-Base interactions energy: -580.634 where: short stacking energy: -250.714 Base-Backbone interact. energy: 2.091 local terms energy: -268.512353 where: bonds (distance) C4'-P energy: -54.820 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -70.012 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -840.139181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.139181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.527365 (E_RNA) where: Base-Base interactions energy: -567.529 where: short stacking energy: -250.044 Base-Backbone interact. energy: -1.339 local terms energy: -273.659869 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -65.139 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -777.930247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.930247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.877344 (E_RNA) where: Base-Base interactions energy: -534.559 where: short stacking energy: -227.635 Base-Backbone interact. energy: -1.652 local terms energy: -242.667050 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -713.106428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.106428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.236901 (E_RNA) where: Base-Base interactions energy: -484.572 where: short stacking energy: -194.011 Base-Backbone interact. energy: -0.572 local terms energy: -229.092388 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -652.149681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.149681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.611363 (E_RNA) where: Base-Base interactions energy: -450.541 where: short stacking energy: -187.013 Base-Backbone interact. energy: -0.299 local terms energy: -202.771476 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1024.167867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.167867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.258735 (E_RNA) where: Base-Base interactions energy: -713.862 where: short stacking energy: -316.830 Base-Backbone interact. energy: -0.644 local terms energy: -309.752539 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -60.250 flat angles C4'-P-C4' energy: -64.787 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -86.192 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1011.463171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.463171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.761698 (E_RNA) where: Base-Base interactions energy: -699.563 where: short stacking energy: -305.715 Base-Backbone interact. energy: -1.704 local terms energy: -310.494708 where: bonds (distance) C4'-P energy: -56.355 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -66.081 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -87.879 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: 166 Temperature: 1.000000 Total energy: -950.187618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.187618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.619284 (E_RNA) where: Base-Base interactions energy: -660.975 where: short stacking energy: -285.641 Base-Backbone interact. energy: -0.001 local terms energy: -290.643319 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -79.239 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: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -974.804430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.804430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.918488 (E_RNA) where: Base-Base interactions energy: -679.683 where: short stacking energy: -303.873 Base-Backbone interact. energy: -0.736 local terms energy: -296.499220 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -88.443 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -910.534413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.534413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.171763 (E_RNA) where: Base-Base interactions energy: -627.283 where: short stacking energy: -262.211 Base-Backbone interact. energy: -0.514 local terms energy: -283.375350 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -77.154 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -847.232784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.232784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.237818 (E_RNA) where: Base-Base interactions energy: -574.659 where: short stacking energy: -248.178 Base-Backbone interact. energy: -0.912 local terms energy: -273.666817 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -73.505 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -850.981016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.981016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.642636 (E_RNA) where: Base-Base interactions energy: -581.738 where: short stacking energy: -259.220 Base-Backbone interact. energy: -1.386 local terms energy: -268.517894 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -77.385 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: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -742.833825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.833825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.179868 (E_RNA) where: Base-Base interactions energy: -495.751 where: short stacking energy: -226.251 Base-Backbone interact. energy: 1.578 local terms energy: -250.006861 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -49.248 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -698.415175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.415175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.128759 (E_RNA) where: Base-Base interactions energy: -484.149 where: short stacking energy: -200.390 Base-Backbone interact. energy: -0.409 local terms energy: -214.570435 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -47.317 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: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -681.025952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.025952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.414114 (E_RNA) where: Base-Base interactions energy: -472.432 where: short stacking energy: -195.270 Base-Backbone interact. energy: 0.280 local terms energy: -209.261386 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1043.420808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.420808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.737404 (E_RNA) where: Base-Base interactions energy: -708.378 where: short stacking energy: -312.216 Base-Backbone interact. energy: -0.390 local terms energy: -334.969427 where: bonds (distance) C4'-P energy: -60.314 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -49.358 tors. eta vs tors. theta energy: -91.692 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -981.511298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.511298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.314003 (E_RNA) where: Base-Base interactions energy: -675.117 where: short stacking energy: -285.291 Base-Backbone interact. energy: -0.800 local terms energy: -307.397315 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -66.791 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -80.433 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -991.584472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.584472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.720848 (E_RNA) where: Base-Base interactions energy: -696.425 where: short stacking energy: -304.702 Base-Backbone interact. energy: -1.190 local terms energy: -294.105934 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -86.191 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -956.712261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.712261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.503118 (E_RNA) where: Base-Base interactions energy: -671.902 where: short stacking energy: -292.518 Base-Backbone interact. energy: -0.860 local terms energy: -285.740929 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -47.225 tors. eta vs tors. theta energy: -85.835 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -909.939414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.939414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.238108 (E_RNA) where: Base-Base interactions energy: -631.368 where: short stacking energy: -267.508 Base-Backbone interact. energy: -0.909 local terms energy: -277.961507 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -75.098 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: 167 Temperature: 1.150000 Total energy: -857.465635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.465635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.937721 (E_RNA) where: Base-Base interactions energy: -585.050 where: short stacking energy: -246.476 Base-Backbone interact. energy: -3.568 local terms energy: -271.319862 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -62.041 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -887.145219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.145219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.939492 (E_RNA) where: Base-Base interactions energy: -612.711 where: short stacking energy: -253.421 Base-Backbone interact. energy: -0.645 local terms energy: -274.583701 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -71.961 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: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -736.366478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.366478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.959478 (E_RNA) where: Base-Base interactions energy: -498.716 where: short stacking energy: -213.593 Base-Backbone interact. energy: -0.903 local terms energy: -237.341031 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -48.357 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: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -707.169666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.169666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.140654 (E_RNA) where: Base-Base interactions energy: -477.091 where: short stacking energy: -209.576 Base-Backbone interact. energy: 2.454 local terms energy: -233.504298 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -61.076 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -685.371520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.371520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.160542 (E_RNA) where: Base-Base interactions energy: -471.128 where: short stacking energy: -183.158 Base-Backbone interact. energy: 0.100 local terms energy: -215.132181 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1027.112563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.112563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.525974 (E_RNA) where: Base-Base interactions energy: -712.664 where: short stacking energy: -308.268 Base-Backbone interact. energy: -2.583 local terms energy: -312.279518 where: bonds (distance) C4'-P energy: -61.486 bonds (distance) P-C4' energy: -60.921 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -50.244 tors. eta vs tors. theta energy: -80.467 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -981.449084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.449084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.502144 (E_RNA) where: Base-Base interactions energy: -684.148 where: short stacking energy: -297.509 Base-Backbone interact. energy: -0.785 local terms energy: -299.568947 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -83.196 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -986.021622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.021622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.232869 (E_RNA) where: Base-Base interactions energy: -695.846 where: short stacking energy: -298.929 Base-Backbone interact. energy: -1.688 local terms energy: -288.699561 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -81.965 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -954.653981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.653981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.111197 (E_RNA) where: Base-Base interactions energy: -655.137 where: short stacking energy: -285.194 Base-Backbone interact. energy: -0.541 local terms energy: -301.433417 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -82.280 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -913.489443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.489443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.493812 (E_RNA) where: Base-Base interactions energy: -642.673 where: short stacking energy: -276.443 Base-Backbone interact. energy: 0.076 local terms energy: -272.896977 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -64.911 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -79.679 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -843.710453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.710453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.408668 (E_RNA) where: Base-Base interactions energy: -572.314 where: short stacking energy: -232.781 Base-Backbone interact. energy: 0.292 local terms energy: -274.386117 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -882.717436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.717436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.094816 (E_RNA) where: Base-Base interactions energy: -595.947 where: short stacking energy: -257.261 Base-Backbone interact. energy: -2.747 local terms energy: -284.400296 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -58.364 flat angles P-C4'-P energy: -47.604 tors. eta vs tors. theta energy: -75.519 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -720.987192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.987192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.505329 (E_RNA) where: Base-Base interactions energy: -486.033 where: short stacking energy: -204.612 Base-Backbone interact. energy: -0.560 local terms energy: -234.912077 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -49.479 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: 168 Temperature: 1.300000 Total energy: -687.033525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.033525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.285881 (E_RNA) where: Base-Base interactions energy: -479.806 where: short stacking energy: -202.874 Base-Backbone interact. energy: 0.998 local terms energy: -210.478276 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -670.049145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.049145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.943326 (E_RNA) where: Base-Base interactions energy: -455.130 where: short stacking energy: -201.227 Base-Backbone interact. energy: -0.806 local terms energy: -216.007770 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -55.551 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1034.962528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.962528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.175645 (E_RNA) where: Base-Base interactions energy: -718.576 where: short stacking energy: -311.406 Base-Backbone interact. energy: -1.306 local terms energy: -315.293815 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -69.482 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -90.194 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: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1001.954629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.954629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.353318 (E_RNA) where: Base-Base interactions energy: -694.912 where: short stacking energy: -293.430 Base-Backbone interact. energy: 0.838 local terms energy: -308.279499 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -48.397 tors. eta vs tors. theta energy: -85.912 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -966.067208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.067208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.669071 (E_RNA) where: Base-Base interactions energy: -673.907 where: short stacking energy: -284.727 Base-Backbone interact. energy: -2.569 local terms energy: -291.193285 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -75.681 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -967.636957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.636957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.153347 (E_RNA) where: Base-Base interactions energy: -678.634 where: short stacking energy: -284.947 Base-Backbone interact. energy: -1.830 local terms energy: -291.688515 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -66.177 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -84.532 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -920.236386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.236386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.668050 (E_RNA) where: Base-Base interactions energy: -647.830 where: short stacking energy: -273.911 Base-Backbone interact. energy: -0.203 local terms energy: -272.634856 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -75.343 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -911.718120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.718120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.263465 (E_RNA) where: Base-Base interactions energy: -640.124 where: short stacking energy: -262.511 Base-Backbone interact. energy: -1.583 local terms energy: -270.556549 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -76.515 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -845.205641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.205641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.154511 (E_RNA) where: Base-Base interactions energy: -594.530 where: short stacking energy: -257.003 Base-Backbone interact. energy: -1.744 local terms energy: -250.881261 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -69.901 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -696.704159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.704159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.620116 (E_RNA) where: Base-Base interactions energy: -451.061 where: short stacking energy: -190.390 Base-Backbone interact. energy: 0.532 local terms energy: -247.091089 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -692.720218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.720218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.981570 (E_RNA) where: Base-Base interactions energy: -463.848 where: short stacking energy: -195.177 Base-Backbone interact. energy: -0.328 local terms energy: -230.806513 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -670.640499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.640499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.443316 (E_RNA) where: Base-Base interactions energy: -477.492 where: short stacking energy: -199.480 Base-Backbone interact. energy: 0.043 local terms energy: -193.994608 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1033.027115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.027115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.617622 (E_RNA) where: Base-Base interactions energy: -724.985 where: short stacking energy: -315.734 Base-Backbone interact. energy: -0.657 local terms energy: -307.976249 where: bonds (distance) C4'-P energy: -60.237 bonds (distance) P-C4' energy: -59.150 flat angles C4'-P-C4' energy: -66.648 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -87.074 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1001.417663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.417663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.072774 (E_RNA) where: Base-Base interactions energy: -678.925 where: short stacking energy: -291.431 Base-Backbone interact. energy: 0.016 local terms energy: -323.164217 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -57.277 flat angles C4'-P-C4' energy: -68.833 flat angles P-C4'-P energy: -50.965 tors. eta vs tors. theta energy: -83.998 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -987.407866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.407866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.978131 (E_RNA) where: Base-Base interactions energy: -695.076 where: short stacking energy: -300.533 Base-Backbone interact. energy: -0.812 local terms energy: -294.090128 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -70.312 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -85.685 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -958.918541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.918541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.559658 (E_RNA) where: Base-Base interactions energy: -659.793 where: short stacking energy: -284.611 Base-Backbone interact. energy: -0.838 local terms energy: -299.928443 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -77.994 Dist. restrs. and SS energy: 1.641 (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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -929.608418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.608418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.393750 (E_RNA) where: Base-Base interactions energy: -637.914 where: short stacking energy: -262.496 Base-Backbone interact. energy: 1.568 local terms energy: -294.048535 where: bonds (distance) C4'-P energy: -57.693 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -63.797 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -74.066 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: 170 Temperature: 1.150000 Total energy: -908.178430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.178430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.842128 (E_RNA) where: Base-Base interactions energy: -623.446 where: short stacking energy: -264.583 Base-Backbone interact. energy: -0.983 local terms energy: -284.413677 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -82.846 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -823.503982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.503982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.962871 (E_RNA) where: Base-Base interactions energy: -558.886 where: short stacking energy: -243.837 Base-Backbone interact. energy: -0.305 local terms energy: -266.772248 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -74.620 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -737.849781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.849781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.282561 (E_RNA) where: Base-Base interactions energy: -488.524 where: short stacking energy: -217.317 Base-Backbone interact. energy: -0.506 local terms energy: -251.253037 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -657.097405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.097405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.431830 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -179.683 Base-Backbone interact. energy: -0.368 local terms energy: -216.667765 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -663.535905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.535905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.973771 (E_RNA) where: Base-Base interactions energy: -442.126 where: short stacking energy: -217.134 Base-Backbone interact. energy: -0.661 local terms energy: -224.186449 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -53.991 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1028.805668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.805668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.836924 (E_RNA) where: Base-Base interactions energy: -722.468 where: short stacking energy: -308.793 Base-Backbone interact. energy: -3.828 local terms energy: -302.540969 where: bonds (distance) C4'-P energy: -56.664 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -88.179 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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -990.875865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.875865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.494231 (E_RNA) where: Base-Base interactions energy: -684.601 where: short stacking energy: -292.316 Base-Backbone interact. energy: -0.851 local terms energy: -306.042047 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -57.885 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -81.463 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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -982.301500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.301500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.815000 (E_RNA) where: Base-Base interactions energy: -688.465 where: short stacking energy: -283.228 Base-Backbone interact. energy: -0.759 local terms energy: -294.590837 where: bonds (distance) C4'-P energy: -56.506 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -82.972 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -939.726964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.726964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.095922 (E_RNA) where: Base-Base interactions energy: -653.908 where: short stacking energy: -269.315 Base-Backbone interact. energy: -1.504 local terms energy: -284.684109 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -82.363 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: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -932.800778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.800778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.406662 (E_RNA) where: Base-Base interactions energy: -652.270 where: short stacking energy: -280.556 Base-Backbone interact. energy: -0.308 local terms energy: -280.829127 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -80.957 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -839.719217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.719217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.351656 (E_RNA) where: Base-Base interactions energy: -570.353 where: short stacking energy: -237.150 Base-Backbone interact. energy: -0.246 local terms energy: -271.753027 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -70.549 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -858.604486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.604486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.159142 (E_RNA) where: Base-Base interactions energy: -589.733 where: short stacking energy: -263.141 Base-Backbone interact. energy: -0.290 local terms energy: -269.136219 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -61.615 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -77.909 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -715.341966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.341966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.566714 (E_RNA) where: Base-Base interactions energy: -472.438 where: short stacking energy: -197.813 Base-Backbone interact. energy: -0.604 local terms energy: -243.524889 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -695.985460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.985460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.303476 (E_RNA) where: Base-Base interactions energy: -479.078 where: short stacking energy: -186.182 Base-Backbone interact. energy: 0.564 local terms energy: -217.789571 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -663.506839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.506839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.990700 (E_RNA) where: Base-Base interactions energy: -452.887 where: short stacking energy: -182.295 Base-Backbone interact. energy: 1.386 local terms energy: -213.489772 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1037.304287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.304287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.880108 (E_RNA) where: Base-Base interactions energy: -724.262 where: short stacking energy: -315.628 Base-Backbone interact. energy: -0.934 local terms energy: -312.683868 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -65.422 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -82.238 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1004.014793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.014793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.342077 (E_RNA) where: Base-Base interactions energy: -691.273 where: short stacking energy: -299.418 Base-Backbone interact. energy: -1.456 local terms energy: -311.612350 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -71.506 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -89.960 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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -976.325895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.325895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.103795 (E_RNA) where: Base-Base interactions energy: -675.620 where: short stacking energy: -300.585 Base-Backbone interact. energy: -0.631 local terms energy: -302.853421 where: bonds (distance) C4'-P energy: -58.817 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -70.887 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -78.872 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -948.888195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.888195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.512222 (E_RNA) where: Base-Base interactions energy: -667.097 where: short stacking energy: -284.472 Base-Backbone interact. energy: 0.655 local terms energy: -283.069815 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -90.210 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -917.832780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.832780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.785858 (E_RNA) where: Base-Base interactions energy: -652.968 where: short stacking energy: -273.221 Base-Backbone interact. energy: -0.926 local terms energy: -266.891843 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -837.372476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.372476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.685629 (E_RNA) where: Base-Base interactions energy: -592.640 where: short stacking energy: -248.119 Base-Backbone interact. energy: 0.300 local terms energy: -248.345703 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -65.621 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: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -849.931262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.931262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.920648 (E_RNA) where: Base-Base interactions energy: -579.069 where: short stacking energy: -240.726 Base-Backbone interact. energy: -2.058 local terms energy: -269.794265 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -69.733 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: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -769.057881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.057881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.841561 (E_RNA) where: Base-Base interactions energy: -534.056 where: short stacking energy: -217.734 Base-Backbone interact. energy: -1.227 local terms energy: -234.558459 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -54.716 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -710.902158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.902158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.017187 (E_RNA) where: Base-Base interactions energy: -482.885 where: short stacking energy: -203.256 Base-Backbone interact. energy: -0.292 local terms energy: -228.840922 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -643.518457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.518457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.093320 (E_RNA) where: Base-Base interactions energy: -451.153 where: short stacking energy: -192.106 Base-Backbone interact. energy: -0.824 local terms energy: -192.116350 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -43.549 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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1029.636960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.636960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.395702 (E_RNA) where: Base-Base interactions energy: -710.369 where: short stacking energy: -302.800 Base-Backbone interact. energy: -0.701 local terms energy: -319.325487 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -63.491 flat angles C4'-P-C4' energy: -68.121 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -85.625 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1003.745992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.745992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.378165 (E_RNA) where: Base-Base interactions energy: -706.098 where: short stacking energy: -300.489 Base-Backbone interact. energy: -0.266 local terms energy: -299.013878 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -63.023 flat angles C4'-P-C4' energy: -63.070 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -84.619 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -980.824974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.824974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.047335 (E_RNA) where: Base-Base interactions energy: -672.151 where: short stacking energy: -297.066 Base-Backbone interact. energy: -3.233 local terms energy: -305.663630 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -68.947 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -82.772 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -965.823327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.823327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.010886 (E_RNA) where: Base-Base interactions energy: -677.266 where: short stacking energy: -288.332 Base-Backbone interact. energy: 2.991 local terms energy: -291.736585 where: bonds (distance) C4'-P energy: -60.258 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -83.542 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -886.341511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.341511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.827675 (E_RNA) where: Base-Base interactions energy: -633.079 where: short stacking energy: -257.604 Base-Backbone interact. energy: -1.097 local terms energy: -253.651565 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -75.668 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -854.967024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.967024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.857742 (E_RNA) where: Base-Base interactions energy: -581.326 where: short stacking energy: -247.047 Base-Backbone interact. energy: -2.870 local terms energy: -273.661735 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -65.614 Dist. restrs. and SS energy: 2.891 (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: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -841.745395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.745395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.981194 (E_RNA) where: Base-Base interactions energy: -585.906 where: short stacking energy: -238.092 Base-Backbone interact. energy: -1.369 local terms energy: -256.706686 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -66.427 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -722.388790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.388790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.259659 (E_RNA) where: Base-Base interactions energy: -481.948 where: short stacking energy: -213.231 Base-Backbone interact. energy: 0.398 local terms energy: -242.709793 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -691.431821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.431821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.136057 (E_RNA) where: Base-Base interactions energy: -472.318 where: short stacking energy: -208.709 Base-Backbone interact. energy: -0.815 local terms energy: -220.002432 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -676.962849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.962849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.518785 (E_RNA) where: Base-Base interactions energy: -445.991 where: short stacking energy: -182.468 Base-Backbone interact. energy: 0.456 local terms energy: -232.984038 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1031.292781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.292781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.373443 (E_RNA) where: Base-Base interactions energy: -715.991 where: short stacking energy: -309.638 Base-Backbone interact. energy: -0.378 local terms energy: -315.005015 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -43.879 tors. eta vs tors. theta energy: -86.490 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1015.155319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.155319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.797278 (E_RNA) where: Base-Base interactions energy: -703.490 where: short stacking energy: -285.308 Base-Backbone interact. energy: 0.190 local terms energy: -314.498047 where: bonds (distance) C4'-P energy: -67.942 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -49.617 tors. eta vs tors. theta energy: -77.193 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -981.348429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.348429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.881829 (E_RNA) where: Base-Base interactions energy: -698.335 where: short stacking energy: -286.147 Base-Backbone interact. energy: -0.033 local terms energy: -283.514113 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -64.811 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -83.623 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -947.969864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.969864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.650678 (E_RNA) where: Base-Base interactions energy: -658.766 where: short stacking energy: -292.482 Base-Backbone interact. energy: -1.077 local terms energy: -288.806988 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -52.591 tors. eta vs tors. theta energy: -87.365 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: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -877.987570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.987570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.148184 (E_RNA) where: Base-Base interactions energy: -604.662 where: short stacking energy: -259.149 Base-Backbone interact. energy: -1.097 local terms energy: -272.389131 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -60.821 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -72.009 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -876.745533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.745533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.298888 (E_RNA) where: Base-Base interactions energy: -612.357 where: short stacking energy: -246.920 Base-Backbone interact. energy: -1.470 local terms energy: -263.471827 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -71.260 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: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -832.157740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.157740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.146220 (E_RNA) where: Base-Base interactions energy: -578.422 where: short stacking energy: -231.073 Base-Backbone interact. energy: -1.174 local terms energy: -255.549817 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -68.348 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -705.144070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.144070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.187054 (E_RNA) where: Base-Base interactions energy: -474.370 where: short stacking energy: -204.460 Base-Backbone interact. energy: 1.455 local terms energy: -236.272177 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -701.294441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.294441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.767420 (E_RNA) where: Base-Base interactions energy: -479.088 where: short stacking energy: -195.972 Base-Backbone interact. energy: 0.878 local terms energy: -223.557127 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -682.675883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.675883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.827294 (E_RNA) where: Base-Base interactions energy: -462.941 where: short stacking energy: -203.392 Base-Backbone interact. energy: -0.858 local terms energy: -221.028392 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1027.842705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.842705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.376665 (E_RNA) where: Base-Base interactions energy: -709.640 where: short stacking energy: -307.147 Base-Backbone interact. energy: -1.257 local terms energy: -317.479582 where: bonds (distance) C4'-P energy: -62.164 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -66.829 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -85.026 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1011.023403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.023403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.583333 (E_RNA) where: Base-Base interactions energy: -708.203 where: short stacking energy: -296.781 Base-Backbone interact. energy: -1.201 local terms energy: -302.178802 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -61.931 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -84.063 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1010.322572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.322572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.410602 (E_RNA) where: Base-Base interactions energy: -728.073 where: short stacking energy: -291.185 Base-Backbone interact. energy: -1.602 local terms energy: -282.735850 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -84.708 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -973.851662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.851662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.734929 (E_RNA) where: Base-Base interactions energy: -677.701 where: short stacking energy: -298.246 Base-Backbone interact. energy: -0.295 local terms energy: -296.738600 where: bonds (distance) C4'-P energy: -59.464 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -85.778 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: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -867.399192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.399192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.857632 (E_RNA) where: Base-Base interactions energy: -609.024 where: short stacking energy: -243.414 Base-Backbone interact. energy: -0.411 local terms energy: -258.422552 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -65.948 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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -906.337971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.337971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.869010 (E_RNA) where: Base-Base interactions energy: -629.782 where: short stacking energy: -261.136 Base-Backbone interact. energy: -0.926 local terms energy: -276.160588 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -62.585 flat angles P-C4'-P energy: -42.838 tors. eta vs tors. theta energy: -77.648 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -801.809348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.809348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.357694 (E_RNA) where: Base-Base interactions energy: -541.003 where: short stacking energy: -242.365 Base-Backbone interact. energy: 0.126 local terms energy: -262.479963 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -68.824 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -715.789811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.789811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.671806 (E_RNA) where: Base-Base interactions energy: -471.869 where: short stacking energy: -197.093 Base-Backbone interact. energy: -0.744 local terms energy: -244.058512 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -49.046 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: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -687.163619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.163619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.762879 (E_RNA) where: Base-Base interactions energy: -471.252 where: short stacking energy: -193.375 Base-Backbone interact. energy: 1.952 local terms energy: -219.463251 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -51.126 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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -697.924648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.924648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.364936 (E_RNA) where: Base-Base interactions energy: -466.310 where: short stacking energy: -200.081 Base-Backbone interact. energy: -0.793 local terms energy: -234.262188 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1039.292397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.292397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.561155 (E_RNA) where: Base-Base interactions energy: -714.764 where: short stacking energy: -312.523 Base-Backbone interact. energy: -0.882 local terms energy: -323.915145 where: bonds (distance) C4'-P energy: -60.527 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -48.691 tors. eta vs tors. theta energy: -89.006 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1003.680715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.680715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.988262 (E_RNA) where: Base-Base interactions energy: -720.886 where: short stacking energy: -311.837 Base-Backbone interact. energy: -0.349 local terms energy: -282.752828 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -78.894 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -985.134164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.134164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.456429 (E_RNA) where: Base-Base interactions energy: -687.788 where: short stacking energy: -303.262 Base-Backbone interact. energy: -2.023 local terms energy: -295.645512 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -59.542 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -87.751 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -984.277158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.277158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.446605 (E_RNA) where: Base-Base interactions energy: -699.056 where: short stacking energy: -292.062 Base-Backbone interact. energy: -1.735 local terms energy: -286.655778 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -66.040 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -85.777 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -898.188873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.188873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.590589 (E_RNA) where: Base-Base interactions energy: -623.729 where: short stacking energy: -258.115 Base-Backbone interact. energy: -0.800 local terms energy: -274.061601 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -81.334 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -856.102287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.102287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.589799 (E_RNA) where: Base-Base interactions energy: -591.690 where: short stacking energy: -241.595 Base-Backbone interact. energy: 1.731 local terms energy: -267.630450 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -66.243 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -771.118589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.118589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.491178 (E_RNA) where: Base-Base interactions energy: -518.643 where: short stacking energy: -219.813 Base-Backbone interact. energy: 0.453 local terms energy: -253.300464 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -61.350 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -60.172 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: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -758.985476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.985476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.731527 (E_RNA) where: Base-Base interactions energy: -526.870 where: short stacking energy: -225.806 Base-Backbone interact. energy: -0.800 local terms energy: -232.061525 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -62.632 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -670.245401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.245401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.197259 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -184.123 Base-Backbone interact. energy: 0.204 local terms energy: -231.673795 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -645.544234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.544234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.769334 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -186.600 Base-Backbone interact. energy: -0.914 local terms energy: -224.727043 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1035.233546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.233546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.788371 (E_RNA) where: Base-Base interactions energy: -708.569 where: short stacking energy: -309.329 Base-Backbone interact. energy: -1.410 local terms energy: -325.809289 where: bonds (distance) C4'-P energy: -60.410 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -68.856 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -90.505 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -997.898132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.898132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.410810 (E_RNA) where: Base-Base interactions energy: -684.141 where: short stacking energy: -298.567 Base-Backbone interact. energy: -2.387 local terms energy: -311.883178 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -71.780 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -89.823 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -981.873447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.873447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.255939 (E_RNA) where: Base-Base interactions energy: -687.993 where: short stacking energy: -301.539 Base-Backbone interact. energy: -2.901 local terms energy: -291.361842 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -77.113 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: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -972.797144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.797144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.838065 (E_RNA) where: Base-Base interactions energy: -684.486 where: short stacking energy: -278.279 Base-Backbone interact. energy: -0.990 local terms energy: -289.361975 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -67.071 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -81.603 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -905.432147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.432147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.850502 (E_RNA) where: Base-Base interactions energy: -647.663 where: short stacking energy: -282.408 Base-Backbone interact. energy: 0.167 local terms energy: -258.354973 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -77.040 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: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -849.467831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.467831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.387139 (E_RNA) where: Base-Base interactions energy: -586.222 where: short stacking energy: -240.601 Base-Backbone interact. energy: -0.668 local terms energy: -263.497130 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -75.443 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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -782.093004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.093004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.632810 (E_RNA) where: Base-Base interactions energy: -514.775 where: short stacking energy: -220.008 Base-Backbone interact. energy: -0.330 local terms energy: -267.527675 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -71.239 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: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -774.862395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.862395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.326673 (E_RNA) where: Base-Base interactions energy: -523.821 where: short stacking energy: -230.711 Base-Backbone interact. energy: -0.486 local terms energy: -252.019596 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -687.138621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.138621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.879818 (E_RNA) where: Base-Base interactions energy: -459.150 where: short stacking energy: -187.962 Base-Backbone interact. energy: 0.656 local terms energy: -233.384982 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -702.503677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.503677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.972377 (E_RNA) where: Base-Base interactions energy: -479.970 where: short stacking energy: -211.925 Base-Backbone interact. energy: 2.304 local terms energy: -230.305436 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1019.840315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.840315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.170130 (E_RNA) where: Base-Base interactions energy: -708.786 where: short stacking energy: -303.486 Base-Backbone interact. energy: -0.782 local terms energy: -310.602756 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -68.313 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -89.068 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1006.036166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.036166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.355735 (E_RNA) where: Base-Base interactions energy: -687.491 where: short stacking energy: -297.896 Base-Backbone interact. energy: -2.227 local terms energy: -316.637509 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -66.230 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -84.005 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -997.841607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.841607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.542461 (E_RNA) where: Base-Base interactions energy: -707.224 where: short stacking energy: -302.086 Base-Backbone interact. energy: -0.673 local terms energy: -292.644929 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -84.102 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -966.878075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.878075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.415676 (E_RNA) where: Base-Base interactions energy: -672.916 where: short stacking energy: -283.398 Base-Backbone interact. energy: 0.896 local terms energy: -295.395867 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -48.355 tors. eta vs tors. theta energy: -84.301 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: 178 Temperature: 1.100000 Total energy: -937.179883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.179883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.243352 (E_RNA) where: Base-Base interactions energy: -648.245 where: short stacking energy: -265.452 Base-Backbone interact. energy: -0.667 local terms energy: -289.332032 where: bonds (distance) C4'-P energy: -59.406 bonds (distance) P-C4' energy: -61.860 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -72.579 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -842.302142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.302142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.491697 (E_RNA) where: Base-Base interactions energy: -574.301 where: short stacking energy: -231.667 Base-Backbone interact. energy: -1.688 local terms energy: -266.502548 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -67.691 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -782.930050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.930050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.412009 (E_RNA) where: Base-Base interactions energy: -538.105 where: short stacking energy: -237.170 Base-Backbone interact. energy: -1.101 local terms energy: -246.205636 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -64.411 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: 2.482 (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: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -755.544069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.544069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.181981 (E_RNA) where: Base-Base interactions energy: -516.218 where: short stacking energy: -223.363 Base-Backbone interact. energy: -0.840 local terms energy: -239.123553 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -58.965 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: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -709.823751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.823751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.572743 (E_RNA) where: Base-Base interactions energy: -470.339 where: short stacking energy: -208.538 Base-Backbone interact. energy: -0.277 local terms energy: -244.956944 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -53.879 Dist. restrs. and SS energy: 5.749 (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: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -694.848406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.848406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.980544 (E_RNA) where: Base-Base interactions energy: -460.463 where: short stacking energy: -203.729 Base-Backbone interact. energy: 0.406 local terms energy: -236.923491 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1030.327457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.327457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.574990 (E_RNA) where: Base-Base interactions energy: -703.233 where: short stacking energy: -316.249 Base-Backbone interact. energy: -0.057 local terms energy: -327.285721 where: bonds (distance) C4'-P energy: -63.497 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -67.051 flat angles P-C4'-P energy: -47.480 tors. eta vs tors. theta energy: -90.596 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1007.049651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.049651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.531066 (E_RNA) where: Base-Base interactions energy: -695.277 where: short stacking energy: -299.887 Base-Backbone interact. energy: -1.985 local terms energy: -310.269049 where: bonds (distance) C4'-P energy: -56.315 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -53.380 tors. eta vs tors. theta energy: -84.851 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: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -995.359011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.359011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.139574 (E_RNA) where: Base-Base interactions energy: -702.307 where: short stacking energy: -290.276 Base-Backbone interact. energy: -0.302 local terms energy: -295.531083 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -67.221 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -86.006 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -970.537165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.537165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.862771 (E_RNA) where: Base-Base interactions energy: -670.498 where: short stacking energy: -298.343 Base-Backbone interact. energy: 1.034 local terms energy: -301.399517 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -90.936 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -943.811327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.811327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.059593 (E_RNA) where: Base-Base interactions energy: -661.788 where: short stacking energy: -293.356 Base-Backbone interact. energy: 1.119 local terms energy: -283.390532 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -84.878 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -807.675968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.675968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.455376 (E_RNA) where: Base-Base interactions energy: -538.935 where: short stacking energy: -228.684 Base-Backbone interact. energy: -1.791 local terms energy: -268.728561 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -61.068 flat angles C4'-P-C4' energy: -64.282 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -824.582281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.582281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.285357 (E_RNA) where: Base-Base interactions energy: -583.224 where: short stacking energy: -266.418 Base-Backbone interact. energy: -0.333 local terms energy: -241.727909 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -65.572 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -725.124273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.124273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.590969 (E_RNA) where: Base-Base interactions energy: -487.803 where: short stacking energy: -185.037 Base-Backbone interact. energy: -0.459 local terms energy: -237.328656 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -707.331947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.331947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.306327 (E_RNA) where: Base-Base interactions energy: -484.835 where: short stacking energy: -201.820 Base-Backbone interact. energy: -0.543 local terms energy: -223.928704 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 1.974 (S_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: 179 Temperature: 1.350000 Total energy: -668.926430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.926430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.349395 (E_RNA) where: Base-Base interactions energy: -456.511 where: short stacking energy: -194.029 Base-Backbone interact. energy: 5.614 local terms energy: -220.452319 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -51.098 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: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1051.951621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.951621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.127478 (E_RNA) where: Base-Base interactions energy: -739.164 where: short stacking energy: -337.163 Base-Backbone interact. energy: -0.473 local terms energy: -312.490741 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -56.292 flat angles C4'-P-C4' energy: -71.777 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -88.500 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: 180 Temperature: 0.950000 Total energy: -996.109567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.109567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.674958 (E_RNA) where: Base-Base interactions energy: -685.219 where: short stacking energy: -293.485 Base-Backbone interact. energy: -1.746 local terms energy: -309.709899 where: bonds (distance) C4'-P energy: -61.094 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -65.534 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -81.026 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -996.136344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.136344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.473896 (E_RNA) where: Base-Base interactions energy: -691.792 where: short stacking energy: -287.288 Base-Backbone interact. energy: -1.029 local terms energy: -305.652857 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -62.248 flat angles C4'-P-C4' energy: -66.891 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -82.799 Dist. restrs. and SS energy: 2.338 (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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -991.643389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.643389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.960978 (E_RNA) where: Base-Base interactions energy: -699.369 where: short stacking energy: -297.577 Base-Backbone interact. energy: -0.851 local terms energy: -291.740928 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -65.939 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -87.459 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -935.557330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.557330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.424768 (E_RNA) where: Base-Base interactions energy: -641.263 where: short stacking energy: -272.833 Base-Backbone interact. energy: 0.507 local terms energy: -295.668547 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -61.978 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -81.536 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -807.706241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.706241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.625435 (E_RNA) where: Base-Base interactions energy: -551.397 where: short stacking energy: -235.480 Base-Backbone interact. energy: -0.761 local terms energy: -257.466709 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -65.422 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -824.088643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.088643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.109450 (E_RNA) where: Base-Base interactions energy: -570.428 where: short stacking energy: -239.975 Base-Backbone interact. energy: -0.923 local terms energy: -253.757810 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -71.468 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -724.058610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.058610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.815808 (E_RNA) where: Base-Base interactions energy: -498.643 where: short stacking energy: -209.673 Base-Backbone interact. energy: -0.737 local terms energy: -225.436257 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -57.088 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -695.435767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.435767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.458206 (E_RNA) where: Base-Base interactions energy: -474.853 where: short stacking energy: -196.122 Base-Backbone interact. energy: -1.004 local terms energy: -222.601536 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -688.090665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.090665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.070411 (E_RNA) where: Base-Base interactions energy: -456.702 where: short stacking energy: -185.983 Base-Backbone interact. energy: -1.734 local terms energy: -230.634306 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -46.029 tors. eta vs tors. theta energy: -47.863 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: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1051.270429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.270429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.360926 (E_RNA) where: Base-Base interactions energy: -733.199 where: short stacking energy: -324.264 Base-Backbone interact. energy: -2.744 local terms energy: -315.418098 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -93.180 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1002.553420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.553420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.997327 (E_RNA) where: Base-Base interactions energy: -696.114 where: short stacking energy: -295.394 Base-Backbone interact. energy: -0.416 local terms energy: -306.468132 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -68.430 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -85.139 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -989.480918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.480918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.001094 (E_RNA) where: Base-Base interactions energy: -681.991 where: short stacking energy: -289.093 Base-Backbone interact. energy: -0.495 local terms energy: -309.514598 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -66.007 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -89.429 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -961.338087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.338087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.475761 (E_RNA) where: Base-Base interactions energy: -675.649 where: short stacking energy: -293.708 Base-Backbone interact. energy: -0.544 local terms energy: -285.283120 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -88.375 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -936.743876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.743876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.287858 (E_RNA) where: Base-Base interactions energy: -642.217 where: short stacking energy: -278.390 Base-Backbone interact. energy: -1.824 local terms energy: -293.246662 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -60.761 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -85.668 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: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -827.255115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.255115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.105306 (E_RNA) where: Base-Base interactions energy: -555.776 where: short stacking energy: -232.414 Base-Backbone interact. energy: -1.103 local terms energy: -272.225610 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -79.732 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -792.131436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.131436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.164476 (E_RNA) where: Base-Base interactions energy: -545.568 where: short stacking energy: -222.368 Base-Backbone interact. energy: -0.797 local terms energy: -246.799202 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -56.818 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -718.274807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.274807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.362498 (E_RNA) where: Base-Base interactions energy: -477.007 where: short stacking energy: -218.066 Base-Backbone interact. energy: -0.450 local terms energy: -243.905636 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: 3.088 (S_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: 181 Temperature: 1.300000 Total energy: -738.087927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.087927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.463872 (E_RNA) where: Base-Base interactions energy: -489.997 where: short stacking energy: -206.839 Base-Backbone interact. energy: -1.067 local terms energy: -247.399849 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -55.046 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: 181 Temperature: 1.350000 Total energy: -682.112901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.112901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.714235 (E_RNA) where: Base-Base interactions energy: -478.486 where: short stacking energy: -191.020 Base-Backbone interact. energy: -0.682 local terms energy: -208.546456 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1046.779763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.779763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.246547 (E_RNA) where: Base-Base interactions energy: -726.660 where: short stacking energy: -318.244 Base-Backbone interact. energy: -0.661 local terms energy: -319.925515 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -63.411 flat angles C4'-P-C4' energy: -64.302 flat angles P-C4'-P energy: -50.145 tors. eta vs tors. theta energy: -88.827 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1011.576475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.576475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.765198 (E_RNA) where: Base-Base interactions energy: -711.162 where: short stacking energy: -296.775 Base-Backbone interact. energy: -0.893 local terms energy: -299.710586 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -64.089 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -82.039 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -996.767116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.767116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.281056 (E_RNA) where: Base-Base interactions energy: -703.563 where: short stacking energy: -295.960 Base-Backbone interact. energy: 4.474 local terms energy: -299.191890 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -87.195 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -958.129832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.129832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.912188 (E_RNA) where: Base-Base interactions energy: -655.020 where: short stacking energy: -287.770 Base-Backbone interact. energy: -0.665 local terms energy: -303.227804 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -87.008 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -946.502316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.502316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.919777 (E_RNA) where: Base-Base interactions energy: -664.581 where: short stacking energy: -281.022 Base-Backbone interact. energy: -0.209 local terms energy: -282.130141 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -81.635 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -821.012138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.012138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.162942 (E_RNA) where: Base-Base interactions energy: -563.014 where: short stacking energy: -252.687 Base-Backbone interact. energy: -1.550 local terms energy: -258.599054 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -797.794654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.794654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.226590 (E_RNA) where: Base-Base interactions energy: -551.629 where: short stacking energy: -228.097 Base-Backbone interact. energy: -0.980 local terms energy: -245.618120 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -59.424 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: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -748.069608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.069608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.825448 (E_RNA) where: Base-Base interactions energy: -506.589 where: short stacking energy: -214.586 Base-Backbone interact. energy: -0.902 local terms energy: -242.334127 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -722.484415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.484415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.711402 (E_RNA) where: Base-Base interactions energy: -491.724 where: short stacking energy: -207.913 Base-Backbone interact. energy: -0.168 local terms energy: -231.819228 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -644.069456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.069456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.590448 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -176.741 Base-Backbone interact. energy: -0.919 local terms energy: -223.126202 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1030.049976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.049976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.609686 (E_RNA) where: Base-Base interactions energy: -711.324 where: short stacking energy: -313.290 Base-Backbone interact. energy: -0.481 local terms energy: -318.804402 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -69.308 flat angles P-C4'-P energy: -47.166 tors. eta vs tors. theta energy: -93.643 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -993.511848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.511848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.679654 (E_RNA) where: Base-Base interactions energy: -695.397 where: short stacking energy: -292.684 Base-Backbone interact. energy: -0.885 local terms energy: -297.397777 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -77.644 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1010.728042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.728042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.539753 (E_RNA) where: Base-Base interactions energy: -727.704 where: short stacking energy: -297.448 Base-Backbone interact. energy: -1.014 local terms energy: -284.820943 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -62.933 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -88.095 Dist. restrs. and SS energy: 2.812 (S_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: 183 Temperature: 1.050000 Total energy: -951.662166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.662166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.921447 (E_RNA) where: Base-Base interactions energy: -663.803 where: short stacking energy: -288.185 Base-Backbone interact. energy: 0.273 local terms energy: -288.391494 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -85.825 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -939.834407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.834407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.348432 (E_RNA) where: Base-Base interactions energy: -664.106 where: short stacking energy: -291.402 Base-Backbone interact. energy: -0.824 local terms energy: -275.418249 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -60.432 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -83.910 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: 183 Temperature: 1.150000 Total energy: -845.468252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.468252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.369854 (E_RNA) where: Base-Base interactions energy: -596.518 where: short stacking energy: -250.960 Base-Backbone interact. energy: -1.389 local terms energy: -248.463514 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -69.732 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: 183 Temperature: 1.200000 Total energy: -810.138127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.138127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.022435 (E_RNA) where: Base-Base interactions energy: -539.749 where: short stacking energy: -242.627 Base-Backbone interact. energy: 0.355 local terms energy: -273.627989 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -718.513700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.513700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.125136 (E_RNA) where: Base-Base interactions energy: -478.254 where: short stacking energy: -187.081 Base-Backbone interact. energy: -1.751 local terms energy: -239.119493 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -718.906990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.906990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.459008 (E_RNA) where: Base-Base interactions energy: -486.760 where: short stacking energy: -218.251 Base-Backbone interact. energy: -0.716 local terms energy: -231.982895 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -626.285902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.285902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.878596 (E_RNA) where: Base-Base interactions energy: -436.438 where: short stacking energy: -176.266 Base-Backbone interact. energy: 1.579 local terms energy: -196.018793 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1043.141765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.141765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.373959 (E_RNA) where: Base-Base interactions energy: -724.134 where: short stacking energy: -323.061 Base-Backbone interact. energy: -1.234 local terms energy: -318.005277 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -62.139 flat angles C4'-P-C4' energy: -65.183 flat angles P-C4'-P energy: -47.884 tors. eta vs tors. theta energy: -96.209 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1004.773998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.773998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.394835 (E_RNA) where: Base-Base interactions energy: -700.633 where: short stacking energy: -293.016 Base-Backbone interact. energy: -0.620 local terms energy: -304.141550 where: bonds (distance) C4'-P energy: -62.590 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -79.101 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: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -993.515384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.515384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.747299 (E_RNA) where: Base-Base interactions energy: -684.960 where: short stacking energy: -297.395 Base-Backbone interact. energy: -1.304 local terms energy: -310.483749 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -89.790 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -957.529621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.529621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.597910 (E_RNA) where: Base-Base interactions energy: -657.227 where: short stacking energy: -276.648 Base-Backbone interact. energy: -2.061 local terms energy: -298.309493 where: bonds (distance) C4'-P energy: -58.538 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -45.878 tors. eta vs tors. theta energy: -80.315 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -967.829736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.829736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.263700 (E_RNA) where: Base-Base interactions energy: -668.151 where: short stacking energy: -286.078 Base-Backbone interact. energy: -1.681 local terms energy: -298.431451 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -63.392 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -80.277 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -869.394058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.394058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.927393 (E_RNA) where: Base-Base interactions energy: -612.518 where: short stacking energy: -255.099 Base-Backbone interact. energy: -0.507 local terms energy: -256.901908 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -76.001 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -743.754400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.754400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.841816 (E_RNA) where: Base-Base interactions energy: -494.447 where: short stacking energy: -213.051 Base-Backbone interact. energy: -1.361 local terms energy: -249.034459 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -50.314 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: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -704.959340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.959340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.104930 (E_RNA) where: Base-Base interactions energy: -488.143 where: short stacking energy: -209.250 Base-Backbone interact. energy: -0.893 local terms energy: -217.068952 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -694.658039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.658039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.006114 (E_RNA) where: Base-Base interactions energy: -472.368 where: short stacking energy: -204.223 Base-Backbone interact. energy: -2.067 local terms energy: -222.570920 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -648.674385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.674385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.580368 (E_RNA) where: Base-Base interactions energy: -466.290 where: short stacking energy: -186.920 Base-Backbone interact. energy: -0.471 local terms energy: -190.818782 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 8.906 (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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1061.582353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.582353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.792818 (E_RNA) where: Base-Base interactions energy: -726.136 where: short stacking energy: -312.033 Base-Backbone interact. energy: -0.845 local terms energy: -334.811253 where: bonds (distance) C4'-P energy: -60.546 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -64.745 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -94.727 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: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1000.252455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.252455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.712785 (E_RNA) where: Base-Base interactions energy: -708.800 where: short stacking energy: -298.423 Base-Backbone interact. energy: 0.363 local terms energy: -292.276588 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -64.016 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -85.634 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1011.188410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.188410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.197403 (E_RNA) where: Base-Base interactions energy: -710.906 where: short stacking energy: -293.615 Base-Backbone interact. energy: 0.796 local terms energy: -303.087700 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -62.625 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -86.170 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -949.541207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.541207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.973177 (E_RNA) where: Base-Base interactions energy: -667.997 where: short stacking energy: -281.316 Base-Backbone interact. energy: -1.376 local terms energy: -280.599880 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -83.761 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -940.057061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.057061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.525086 (E_RNA) where: Base-Base interactions energy: -653.275 where: short stacking energy: -290.032 Base-Backbone interact. energy: -0.839 local terms energy: -286.411258 where: bonds (distance) C4'-P energy: -55.939 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -67.645 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -79.945 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: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -882.234914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.234914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.700830 (E_RNA) where: Base-Base interactions energy: -616.906 where: short stacking energy: -245.740 Base-Backbone interact. energy: 1.102 local terms energy: -266.896343 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -72.683 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: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -759.489463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.489463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.972396 (E_RNA) where: Base-Base interactions energy: -510.629 where: short stacking energy: -228.505 Base-Backbone interact. energy: 1.035 local terms energy: -250.378042 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -689.093235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.093235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.801927 (E_RNA) where: Base-Base interactions energy: -469.894 where: short stacking energy: -184.239 Base-Backbone interact. energy: -1.548 local terms energy: -218.360466 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -694.880627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.880627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.123136 (E_RNA) where: Base-Base interactions energy: -452.515 where: short stacking energy: -183.379 Base-Backbone interact. energy: 0.363 local terms energy: -244.971329 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 2.243 (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: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -632.824499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.824499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.194463 (E_RNA) where: Base-Base interactions energy: -448.194 where: short stacking energy: -193.548 Base-Backbone interact. energy: -0.339 local terms energy: -189.661307 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1015.417479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.417479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.848508 (E_RNA) where: Base-Base interactions energy: -697.702 where: short stacking energy: -309.073 Base-Backbone interact. energy: -1.002 local terms energy: -317.144391 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -67.577 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -91.497 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -998.082573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.082573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.411730 (E_RNA) where: Base-Base interactions energy: -714.980 where: short stacking energy: -304.075 Base-Backbone interact. energy: -0.006 local terms energy: -283.425891 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -82.528 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: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -974.434632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.434632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.499063 (E_RNA) where: Base-Base interactions energy: -676.874 where: short stacking energy: -302.862 Base-Backbone interact. energy: -0.889 local terms energy: -296.736036 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -89.425 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -961.785299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.785299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.572255 (E_RNA) where: Base-Base interactions energy: -667.060 where: short stacking energy: -277.121 Base-Backbone interact. energy: -1.297 local terms energy: -295.215412 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -81.345 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -943.610195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.610195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.914167 (E_RNA) where: Base-Base interactions energy: -650.901 where: short stacking energy: -278.590 Base-Backbone interact. energy: -1.013 local terms energy: -292.000907 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -87.315 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: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -870.110692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.110692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.011113 (E_RNA) where: Base-Base interactions energy: -615.872 where: short stacking energy: -258.281 Base-Backbone interact. energy: -1.605 local terms energy: -254.534145 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -74.071 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: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -719.727253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.727253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.107080 (E_RNA) where: Base-Base interactions energy: -479.825 where: short stacking energy: -209.718 Base-Backbone interact. energy: -0.253 local terms energy: -240.029253 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -702.827385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.827385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.928019 (E_RNA) where: Base-Base interactions energy: -475.100 where: short stacking energy: -203.523 Base-Backbone interact. energy: 0.124 local terms energy: -228.952261 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -717.430030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.430030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.045771 (E_RNA) where: Base-Base interactions energy: -493.239 where: short stacking energy: -220.379 Base-Backbone interact. energy: 1.685 local terms energy: -226.491289 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -659.215862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.215862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.170401 (E_RNA) where: Base-Base interactions energy: -457.968 where: short stacking energy: -209.482 Base-Backbone interact. energy: -1.026 local terms energy: -206.176790 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -57.789 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1021.784320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.784320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.021825 (E_RNA) where: Base-Base interactions energy: -714.335 where: short stacking energy: -315.413 Base-Backbone interact. energy: -2.404 local terms energy: -305.283137 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -69.915 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -85.811 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1001.305774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.305774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.673875 (E_RNA) where: Base-Base interactions energy: -704.125 where: short stacking energy: -300.576 Base-Backbone interact. energy: -1.302 local terms energy: -296.246990 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -65.577 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -86.128 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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -983.833518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.833518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.073233 (E_RNA) where: Base-Base interactions energy: -676.941 where: short stacking energy: -299.443 Base-Backbone interact. energy: -0.504 local terms energy: -306.628407 where: bonds (distance) C4'-P energy: -61.037 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -64.191 flat angles P-C4'-P energy: -45.264 tors. eta vs tors. theta energy: -77.576 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -963.200135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.200135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.015476 (E_RNA) where: Base-Base interactions energy: -672.428 where: short stacking energy: -263.612 Base-Backbone interact. energy: -1.113 local terms energy: -292.473639 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -61.236 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -81.367 Dist. restrs. and SS energy: 2.815 (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: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -945.492575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.492575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.739801 (E_RNA) where: Base-Base interactions energy: -663.418 where: short stacking energy: -282.322 Base-Backbone interact. energy: 0.930 local terms energy: -284.251310 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -86.022 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -866.351487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.351487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.727736 (E_RNA) where: Base-Base interactions energy: -593.149 where: short stacking energy: -246.254 Base-Backbone interact. energy: -1.220 local terms energy: -273.358632 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -63.434 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -72.021 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -724.181832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.181832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.800488 (E_RNA) where: Base-Base interactions energy: -477.773 where: short stacking energy: -198.015 Base-Backbone interact. energy: -2.089 local terms energy: -244.938798 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -719.590596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.590596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.469024 (E_RNA) where: Base-Base interactions energy: -489.456 where: short stacking energy: -212.895 Base-Backbone interact. energy: -1.104 local terms energy: -231.909718 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -723.928409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.928409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.647992 (E_RNA) where: Base-Base interactions energy: -490.694 where: short stacking energy: -190.207 Base-Backbone interact. energy: 0.118 local terms energy: -234.071574 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -653.217194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.217194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.176257 (E_RNA) where: Base-Base interactions energy: -441.345 where: short stacking energy: -189.961 Base-Backbone interact. energy: -1.313 local terms energy: -217.518289 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1005.257503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.257503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.786159 (E_RNA) where: Base-Base interactions energy: -703.004 where: short stacking energy: -322.386 Base-Backbone interact. energy: 0.238 local terms energy: -303.019344 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -84.589 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1019.744969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.744969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.993378 (E_RNA) where: Base-Base interactions energy: -695.866 where: short stacking energy: -305.968 Base-Backbone interact. energy: -0.822 local terms energy: -323.305674 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -65.510 flat angles P-C4'-P energy: -49.918 tors. eta vs tors. theta energy: -94.921 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -983.246434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.246434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.353188 (E_RNA) where: Base-Base interactions energy: -678.479 where: short stacking energy: -292.385 Base-Backbone interact. energy: -1.441 local terms energy: -304.432896 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -50.665 tors. eta vs tors. theta energy: -79.653 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: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -981.918588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.918588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.809661 (E_RNA) where: Base-Base interactions energy: -680.612 where: short stacking energy: -281.167 Base-Backbone interact. energy: -0.487 local terms energy: -302.710640 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -47.486 tors. eta vs tors. theta energy: -83.977 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -940.391017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.391017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.559364 (E_RNA) where: Base-Base interactions energy: -651.626 where: short stacking energy: -272.723 Base-Backbone interact. energy: -1.041 local terms energy: -287.891818 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -50.386 tors. eta vs tors. theta energy: -72.569 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -844.905018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.905018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.723908 (E_RNA) where: Base-Base interactions energy: -589.552 where: short stacking energy: -245.959 Base-Backbone interact. energy: 1.805 local terms energy: -259.976990 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -65.992 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -747.609836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.609836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.892970 (E_RNA) where: Base-Base interactions energy: -494.580 where: short stacking energy: -214.886 Base-Backbone interact. energy: 1.728 local terms energy: -256.041437 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -59.344 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -719.509190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.509190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.034372 (E_RNA) where: Base-Base interactions energy: -490.698 where: short stacking energy: -206.641 Base-Backbone interact. energy: -0.334 local terms energy: -229.001891 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -49.096 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -728.764013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.764013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.274608 (E_RNA) where: Base-Base interactions energy: -504.826 where: short stacking energy: -210.430 Base-Backbone interact. energy: 1.431 local terms energy: -225.879400 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -64.306 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: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -638.596569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.596569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.945826 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -178.908 Base-Backbone interact. energy: 5.094 local terms energy: -206.034304 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1028.736204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.736204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.140014 (E_RNA) where: Base-Base interactions energy: -700.173 where: short stacking energy: -310.831 Base-Backbone interact. energy: -1.507 local terms energy: -327.459973 where: bonds (distance) C4'-P energy: -63.213 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -45.478 tors. eta vs tors. theta energy: -95.608 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -989.343544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.343544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.044109 (E_RNA) where: Base-Base interactions energy: -678.056 where: short stacking energy: -282.059 Base-Backbone interact. energy: -0.390 local terms energy: -311.598083 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -64.529 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -79.813 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -989.737899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.737899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.908997 (E_RNA) where: Base-Base interactions energy: -692.018 where: short stacking energy: -295.826 Base-Backbone interact. energy: -0.834 local terms energy: -297.057251 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -68.287 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -89.562 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: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -965.712142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.712142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.456230 (E_RNA) where: Base-Base interactions energy: -664.650 where: short stacking energy: -273.483 Base-Backbone interact. energy: -0.349 local terms energy: -302.457068 where: bonds (distance) C4'-P energy: -55.242 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -70.962 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -85.264 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -946.385855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.385855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.456582 (E_RNA) where: Base-Base interactions energy: -672.965 where: short stacking energy: -284.211 Base-Backbone interact. energy: -0.362 local terms energy: -273.128805 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -63.004 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -83.692 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -886.095098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.095098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.961830 (E_RNA) where: Base-Base interactions energy: -624.674 where: short stacking energy: -264.906 Base-Backbone interact. energy: 0.094 local terms energy: -263.381089 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -77.926 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -706.906978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.906978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.443919 (E_RNA) where: Base-Base interactions energy: -481.870 where: short stacking energy: -198.757 Base-Backbone interact. energy: -0.443 local terms energy: -227.131381 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -53.687 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -747.504939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.504939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.941046 (E_RNA) where: Base-Base interactions energy: -498.674 where: short stacking energy: -198.609 Base-Backbone interact. energy: -3.402 local terms energy: -245.865397 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -51.060 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: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -720.141854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.141854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.800841 (E_RNA) where: Base-Base interactions energy: -477.650 where: short stacking energy: -217.207 Base-Backbone interact. energy: -0.992 local terms energy: -244.158955 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -64.119 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -645.872003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.872003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.655273 (E_RNA) where: Base-Base interactions energy: -443.234 where: short stacking energy: -184.838 Base-Backbone interact. energy: 1.704 local terms energy: -209.125061 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1020.422910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.422910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.766674 (E_RNA) where: Base-Base interactions energy: -713.932 where: short stacking energy: -303.523 Base-Backbone interact. energy: -2.562 local terms energy: -304.272827 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -84.649 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -988.499453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.499453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.390472 (E_RNA) where: Base-Base interactions energy: -691.005 where: short stacking energy: -277.402 Base-Backbone interact. energy: -1.691 local terms energy: -296.694515 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -68.066 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -79.848 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: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1000.575683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.575683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.073609 (E_RNA) where: Base-Base interactions energy: -684.968 where: short stacking energy: -322.182 Base-Backbone interact. energy: -0.418 local terms energy: -315.687473 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -94.137 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -981.274718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.274718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.620636 (E_RNA) where: Base-Base interactions energy: -700.750 where: short stacking energy: -299.379 Base-Backbone interact. energy: -0.260 local terms energy: -282.610865 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -63.708 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -83.872 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -938.907495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.907495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.435841 (E_RNA) where: Base-Base interactions energy: -639.096 where: short stacking energy: -269.389 Base-Backbone interact. energy: 0.667 local terms energy: -301.007287 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -90.624 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -865.931424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.931424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.501828 (E_RNA) where: Base-Base interactions energy: -601.788 where: short stacking energy: -260.456 Base-Backbone interact. energy: -0.299 local terms energy: -265.415136 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -73.893 Dist. restrs. and SS energy: 1.570 (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: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -777.137698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.137698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.729277 (E_RNA) where: Base-Base interactions energy: -530.736 where: short stacking energy: -227.047 Base-Backbone interact. energy: -0.313 local terms energy: -246.680030 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -66.541 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -725.318556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.318556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.022078 (E_RNA) where: Base-Base interactions energy: -498.278 where: short stacking energy: -221.946 Base-Backbone interact. energy: -0.301 local terms energy: -230.443155 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -58.545 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -725.050884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.050884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.458603 (E_RNA) where: Base-Base interactions energy: -471.589 where: short stacking energy: -199.661 Base-Backbone interact. energy: -0.353 local terms energy: -255.516657 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -690.242439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.242439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.380146 (E_RNA) where: Base-Base interactions energy: -462.054 where: short stacking energy: -197.739 Base-Backbone interact. energy: -0.157 local terms energy: -232.168374 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1019.863782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.863782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.412681 (E_RNA) where: Base-Base interactions energy: -697.917 where: short stacking energy: -302.225 Base-Backbone interact. energy: -0.966 local terms energy: -321.528889 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -71.062 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -86.797 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1013.298937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.298937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.590770 (E_RNA) where: Base-Base interactions energy: -701.900 where: short stacking energy: -303.570 Base-Backbone interact. energy: -3.797 local terms energy: -307.893818 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -60.022 flat angles C4'-P-C4' energy: -69.471 flat angles P-C4'-P energy: -47.451 tors. eta vs tors. theta energy: -79.912 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1012.976176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.976176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.131932 (E_RNA) where: Base-Base interactions energy: -706.490 where: short stacking energy: -314.615 Base-Backbone interact. energy: 2.267 local terms energy: -308.908198 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -97.410 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -974.467562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.467562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.494321 (E_RNA) where: Base-Base interactions energy: -671.212 where: short stacking energy: -275.408 Base-Backbone interact. energy: -1.624 local terms energy: -303.658427 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -80.524 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -934.372290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.372290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.005216 (E_RNA) where: Base-Base interactions energy: -666.791 where: short stacking energy: -277.151 Base-Backbone interact. energy: 1.990 local terms energy: -270.204868 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -82.887 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -828.841867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.841867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.520660 (E_RNA) where: Base-Base interactions energy: -571.102 where: short stacking energy: -257.219 Base-Backbone interact. energy: -1.081 local terms energy: -257.337462 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -63.704 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -839.575901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.575901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.299835 (E_RNA) where: Base-Base interactions energy: -593.392 where: short stacking energy: -246.713 Base-Backbone interact. energy: -1.488 local terms energy: -246.420393 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -62.818 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -728.723593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.723593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.057609 (E_RNA) where: Base-Base interactions energy: -502.979 where: short stacking energy: -231.893 Base-Backbone interact. energy: -0.475 local terms energy: -229.603832 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -696.194607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.194607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.509947 (E_RNA) where: Base-Base interactions energy: -487.220 where: short stacking energy: -200.403 Base-Backbone interact. energy: -1.367 local terms energy: -209.922900 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 2.315 (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: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -680.991628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.991628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.243669 (E_RNA) where: Base-Base interactions energy: -484.649 where: short stacking energy: -192.780 Base-Backbone interact. energy: 1.205 local terms energy: -202.799192 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1011.612079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.612079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.849113 (E_RNA) where: Base-Base interactions energy: -695.443 where: short stacking energy: -304.568 Base-Backbone interact. energy: -1.435 local terms energy: -314.970839 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -63.271 flat angles C4'-P-C4' energy: -69.797 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -87.737 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: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1015.200239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.200239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.927092 (E_RNA) where: Base-Base interactions energy: -692.972 where: short stacking energy: -303.903 Base-Backbone interact. energy: -0.489 local terms energy: -322.466339 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -59.785 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -92.509 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -993.695584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.695584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.946359 (E_RNA) where: Base-Base interactions energy: -693.233 where: short stacking energy: -301.540 Base-Backbone interact. energy: -1.501 local terms energy: -302.212162 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -60.374 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -84.728 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -965.835420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.835420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.134307 (E_RNA) where: Base-Base interactions energy: -670.277 where: short stacking energy: -278.730 Base-Backbone interact. energy: -2.219 local terms energy: -293.638119 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -89.372 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -928.855322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.855322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.143299 (E_RNA) where: Base-Base interactions energy: -631.908 where: short stacking energy: -268.596 Base-Backbone interact. energy: -0.796 local terms energy: -296.438615 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -69.286 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -82.074 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -797.680830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.680830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.120061 (E_RNA) where: Base-Base interactions energy: -528.121 where: short stacking energy: -228.361 Base-Backbone interact. energy: -0.532 local terms energy: -269.467029 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -66.086 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: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -821.526664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.526664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.487629 (E_RNA) where: Base-Base interactions energy: -576.050 where: short stacking energy: -251.382 Base-Backbone interact. energy: -1.451 local terms energy: -246.986086 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -64.088 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -743.814520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.814520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.226624 (E_RNA) where: Base-Base interactions energy: -489.443 where: short stacking energy: -226.825 Base-Backbone interact. energy: -2.237 local terms energy: -253.546415 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -71.658 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: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -733.491686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.491686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.890426 (E_RNA) where: Base-Base interactions energy: -501.532 where: short stacking energy: -205.324 Base-Backbone interact. energy: -1.781 local terms energy: -232.577123 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 2.399 (S_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: 192 Temperature: 1.350000 Total energy: -714.966286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.966286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.699375 (E_RNA) where: Base-Base interactions energy: -482.097 where: short stacking energy: -211.516 Base-Backbone interact. energy: 2.021 local terms energy: -236.623696 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1017.385471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.385471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.884988 (E_RNA) where: Base-Base interactions energy: -701.049 where: short stacking energy: -310.186 Base-Backbone interact. energy: -0.905 local terms energy: -315.930216 where: bonds (distance) C4'-P energy: -59.981 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -65.253 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -89.519 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: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1012.133002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.133002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.561388 (E_RNA) where: Base-Base interactions energy: -704.606 where: short stacking energy: -298.794 Base-Backbone interact. energy: -2.494 local terms energy: -307.462121 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -62.999 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -88.068 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -980.604850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.604850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.885093 (E_RNA) where: Base-Base interactions energy: -688.062 where: short stacking energy: -289.718 Base-Backbone interact. energy: -1.376 local terms energy: -291.447271 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -61.928 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -88.723 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: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -971.730747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.730747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.279084 (E_RNA) where: Base-Base interactions energy: -679.936 where: short stacking energy: -287.725 Base-Backbone interact. energy: -2.280 local terms energy: -290.062790 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -83.087 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: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -972.118000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.118000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.680552 (E_RNA) where: Base-Base interactions energy: -686.034 where: short stacking energy: -297.889 Base-Backbone interact. energy: -0.076 local terms energy: -286.570840 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -86.903 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: 193 Temperature: 1.150000 Total energy: -852.640478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.640478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.810673 (E_RNA) where: Base-Base interactions energy: -587.635 where: short stacking energy: -266.738 Base-Backbone interact. energy: -0.549 local terms energy: -266.627049 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -77.336 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -778.046247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.046247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.800803 (E_RNA) where: Base-Base interactions energy: -521.512 where: short stacking energy: -219.896 Base-Backbone interact. energy: -0.866 local terms energy: -256.423580 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -65.334 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -729.077140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.077140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.190225 (E_RNA) where: Base-Base interactions energy: -503.258 where: short stacking energy: -224.779 Base-Backbone interact. energy: 0.351 local terms energy: -229.284025 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -751.621410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.621410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.055307 (E_RNA) where: Base-Base interactions energy: -514.386 where: short stacking energy: -230.931 Base-Backbone interact. energy: 0.550 local terms energy: -238.218550 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -63.753 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -666.310346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.310346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.879409 (E_RNA) where: Base-Base interactions energy: -464.599 where: short stacking energy: -184.955 Base-Backbone interact. energy: 3.552 local terms energy: -210.832768 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1023.051884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.051884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.223917 (E_RNA) where: Base-Base interactions energy: -706.911 where: short stacking energy: -289.266 Base-Backbone interact. energy: -1.514 local terms energy: -314.799145 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -60.011 flat angles C4'-P-C4' energy: -66.874 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -84.407 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1026.046023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.046023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.057654 (E_RNA) where: Base-Base interactions energy: -723.310 where: short stacking energy: -307.444 Base-Backbone interact. energy: -0.748 local terms energy: -303.999665 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -88.324 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -997.466604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.466604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.389217 (E_RNA) where: Base-Base interactions energy: -675.979 where: short stacking energy: -293.862 Base-Backbone interact. energy: -0.582 local terms energy: -321.828250 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -90.205 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: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -951.957939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.957939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.753234 (E_RNA) where: Base-Base interactions energy: -667.792 where: short stacking energy: -296.539 Base-Backbone interact. energy: 1.668 local terms energy: -286.629983 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -51.220 tors. eta vs tors. theta energy: -82.604 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -942.591430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.591430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.934741 (E_RNA) where: Base-Base interactions energy: -653.530 where: short stacking energy: -267.318 Base-Backbone interact. energy: -0.887 local terms energy: -288.518174 where: bonds (distance) C4'-P energy: -59.400 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -65.378 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -77.560 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: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -865.263218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.263218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.311147 (E_RNA) where: Base-Base interactions energy: -599.246 where: short stacking energy: -249.515 Base-Backbone interact. energy: -0.165 local terms energy: -267.899664 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -69.629 Dist. restrs. and SS energy: 2.048 (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: 194 Temperature: 1.200000 Total energy: -769.984285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.984285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.972682 (E_RNA) where: Base-Base interactions energy: -521.989 where: short stacking energy: -224.782 Base-Backbone interact. energy: -1.475 local terms energy: -247.508750 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -50.332 tors. eta vs tors. theta energy: -63.063 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -725.437382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.437382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.824464 (E_RNA) where: Base-Base interactions energy: -491.548 where: short stacking energy: -210.499 Base-Backbone interact. energy: -1.372 local terms energy: -236.904322 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -65.574 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -750.719603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.719603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.264427 (E_RNA) where: Base-Base interactions energy: -504.204 where: short stacking energy: -209.479 Base-Backbone interact. energy: 1.332 local terms energy: -248.392718 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -686.227598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.227598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.322584 (E_RNA) where: Base-Base interactions energy: -461.541 where: short stacking energy: -184.574 Base-Backbone interact. energy: -1.116 local terms energy: -226.665869 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1013.300722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.300722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.989248 (E_RNA) where: Base-Base interactions energy: -699.791 where: short stacking energy: -303.854 Base-Backbone interact. energy: -0.930 local terms energy: -313.268805 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -90.336 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: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1024.945039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.945039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.038424 (E_RNA) where: Base-Base interactions energy: -708.729 where: short stacking energy: -306.816 Base-Backbone interact. energy: -1.283 local terms energy: -317.025820 where: bonds (distance) C4'-P energy: -59.217 bonds (distance) P-C4' energy: -60.930 flat angles C4'-P-C4' energy: -64.346 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -90.875 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1000.506698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.506698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.598116 (E_RNA) where: Base-Base interactions energy: -707.721 where: short stacking energy: -297.510 Base-Backbone interact. energy: -3.030 local terms energy: -289.846797 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -79.437 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -963.473481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.473481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.660546 (E_RNA) where: Base-Base interactions energy: -663.310 where: short stacking energy: -291.511 Base-Backbone interact. energy: -0.611 local terms energy: -299.739393 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -60.980 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -88.343 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -928.371856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.371856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.835992 (E_RNA) where: Base-Base interactions energy: -651.889 where: short stacking energy: -294.753 Base-Backbone interact. energy: -0.618 local terms energy: -276.328269 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -77.391 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -891.396967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.396967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.101426 (E_RNA) where: Base-Base interactions energy: -632.177 where: short stacking energy: -259.746 Base-Backbone interact. energy: 1.570 local terms energy: -262.494032 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -42.444 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -763.890183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.890183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.758642 (E_RNA) where: Base-Base interactions energy: -515.417 where: short stacking energy: -222.176 Base-Backbone interact. energy: -0.930 local terms energy: -249.411068 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -64.655 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -738.509866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.509866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.555342 (E_RNA) where: Base-Base interactions energy: -487.886 where: short stacking energy: -221.653 Base-Backbone interact. energy: -1.072 local terms energy: -250.596739 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -58.730 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -56.233 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: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -728.721216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.721216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.511122 (E_RNA) where: Base-Base interactions energy: -505.199 where: short stacking energy: -224.213 Base-Backbone interact. energy: 0.229 local terms energy: -226.540925 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -64.288 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -686.930322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.930322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.798310 (E_RNA) where: Base-Base interactions energy: -467.116 where: short stacking energy: -190.221 Base-Backbone interact. energy: 0.098 local terms energy: -222.780855 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 2.868 (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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1040.436464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.436464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.866146 (E_RNA) where: Base-Base interactions energy: -730.334 where: short stacking energy: -303.688 Base-Backbone interact. energy: -1.005 local terms energy: -311.526828 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -72.210 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -89.038 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: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -988.548319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.548319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.804441 (E_RNA) where: Base-Base interactions energy: -683.758 where: short stacking energy: -285.598 Base-Backbone interact. energy: -0.636 local terms energy: -304.410580 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -83.569 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -979.426460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.426460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.882994 (E_RNA) where: Base-Base interactions energy: -691.593 where: short stacking energy: -295.037 Base-Backbone interact. energy: -2.663 local terms energy: -285.627844 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -83.912 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -943.202217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.202217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.293877 (E_RNA) where: Base-Base interactions energy: -637.861 where: short stacking energy: -271.712 Base-Backbone interact. energy: -0.440 local terms energy: -304.992821 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -87.169 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -934.035513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.035513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.312205 (E_RNA) where: Base-Base interactions energy: -654.535 where: short stacking energy: -275.424 Base-Backbone interact. energy: -0.666 local terms energy: -281.111946 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -77.237 Dist. restrs. and SS energy: 2.277 (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: 196 Temperature: 1.150000 Total energy: -915.229297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.229297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.848545 (E_RNA) where: Base-Base interactions energy: -633.640 where: short stacking energy: -270.243 Base-Backbone interact. energy: -0.874 local terms energy: -281.334586 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -79.696 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -830.816471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.816471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.902997 (E_RNA) where: Base-Base interactions energy: -574.553 where: short stacking energy: -238.242 Base-Backbone interact. energy: -0.430 local terms energy: -256.919294 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -69.214 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: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -759.221364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.221364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.984313 (E_RNA) where: Base-Base interactions energy: -501.423 where: short stacking energy: -215.769 Base-Backbone interact. energy: 0.826 local terms energy: -261.387311 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -677.051549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.051549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.345362 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -185.117 Base-Backbone interact. energy: -0.807 local terms energy: -236.641800 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -708.139104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.139104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.942294 (E_RNA) where: Base-Base interactions energy: -455.605 where: short stacking energy: -208.162 Base-Backbone interact. energy: -2.116 local terms energy: -253.221203 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -62.161 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1027.883685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.883685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.112481 (E_RNA) where: Base-Base interactions energy: -717.994 where: short stacking energy: -284.354 Base-Backbone interact. energy: -1.106 local terms energy: -311.012042 where: bonds (distance) C4'-P energy: -63.788 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -87.640 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1004.100739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.100739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.482778 (E_RNA) where: Base-Base interactions energy: -702.131 where: short stacking energy: -300.300 Base-Backbone interact. energy: -0.003 local terms energy: -302.349138 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -49.442 tors. eta vs tors. theta energy: -87.381 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -982.353409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.353409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.066462 (E_RNA) where: Base-Base interactions energy: -681.782 where: short stacking energy: -295.859 Base-Backbone interact. energy: -0.824 local terms energy: -300.460549 where: bonds (distance) C4'-P energy: -62.266 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -80.668 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -931.736911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.736911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.871373 (E_RNA) where: Base-Base interactions energy: -649.295 where: short stacking energy: -278.851 Base-Backbone interact. energy: -0.617 local terms energy: -283.959569 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -75.507 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -944.155024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.155024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.648046 (E_RNA) where: Base-Base interactions energy: -653.195 where: short stacking energy: -287.339 Base-Backbone interact. energy: -0.930 local terms energy: -290.522590 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -84.308 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -887.314458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.314458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.034389 (E_RNA) where: Base-Base interactions energy: -621.512 where: short stacking energy: -268.929 Base-Backbone interact. energy: -0.968 local terms energy: -265.555015 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -81.107 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: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -791.459536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.459536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.753921 (E_RNA) where: Base-Base interactions energy: -551.963 where: short stacking energy: -233.989 Base-Backbone interact. energy: -2.297 local terms energy: -238.493131 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -69.807 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -734.108925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.108925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.167998 (E_RNA) where: Base-Base interactions energy: -502.337 where: short stacking energy: -208.128 Base-Backbone interact. energy: -0.588 local terms energy: -233.243340 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -57.484 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -701.687793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.687793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.021849 (E_RNA) where: Base-Base interactions energy: -471.389 where: short stacking energy: -207.877 Base-Backbone interact. energy: -0.209 local terms energy: -232.424172 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -679.286533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.286533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.303853 (E_RNA) where: Base-Base interactions energy: -465.396 where: short stacking energy: -185.950 Base-Backbone interact. energy: 1.749 local terms energy: -217.656752 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1049.996672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.996672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.138223 (E_RNA) where: Base-Base interactions energy: -735.579 where: short stacking energy: -318.611 Base-Backbone interact. energy: -1.571 local terms energy: -314.987941 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -72.543 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -88.193 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1001.729136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.729136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.099556 (E_RNA) where: Base-Base interactions energy: -699.049 where: short stacking energy: -299.428 Base-Backbone interact. energy: -2.462 local terms energy: -300.588940 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -63.751 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -86.376 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -990.645408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.645408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.244733 (E_RNA) where: Base-Base interactions energy: -690.699 where: short stacking energy: -296.533 Base-Backbone interact. energy: -1.723 local terms energy: -298.823141 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -83.872 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -918.254532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.254532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.856716 (E_RNA) where: Base-Base interactions energy: -648.048 where: short stacking energy: -267.420 Base-Backbone interact. energy: -1.272 local terms energy: -271.537273 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: 2.602 (S_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: 198 Temperature: 1.100000 Total energy: -950.781820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.781820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.674523 (E_RNA) where: Base-Base interactions energy: -663.877 where: short stacking energy: -278.064 Base-Backbone interact. energy: -1.515 local terms energy: -286.282721 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -84.576 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -909.158494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.158494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.486456 (E_RNA) where: Base-Base interactions energy: -621.554 where: short stacking energy: -256.573 Base-Backbone interact. energy: -0.658 local terms energy: -287.274559 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -80.640 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -782.727169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.727169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.254509 (E_RNA) where: Base-Base interactions energy: -528.824 where: short stacking energy: -227.482 Base-Backbone interact. energy: 3.411 local terms energy: -259.841653 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -735.867311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.867311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.324331 (E_RNA) where: Base-Base interactions energy: -491.333 where: short stacking energy: -201.873 Base-Backbone interact. energy: 3.389 local terms energy: -249.380999 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -55.251 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -704.583221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.583221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.637123 (E_RNA) where: Base-Base interactions energy: -484.452 where: short stacking energy: -215.569 Base-Backbone interact. energy: -1.152 local terms energy: -222.033249 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -663.420438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.420438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.548213 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -189.574 Base-Backbone interact. energy: -1.002 local terms energy: -230.407832 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1054.548523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.548523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.379632 (E_RNA) where: Base-Base interactions energy: -739.823 where: short stacking energy: -313.326 Base-Backbone interact. energy: -2.364 local terms energy: -315.192691 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -90.631 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1005.728340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.728340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.877350 (E_RNA) where: Base-Base interactions energy: -689.724 where: short stacking energy: -299.707 Base-Backbone interact. energy: -1.844 local terms energy: -314.309379 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -63.539 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -85.644 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: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -974.368999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.368999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.608677 (E_RNA) where: Base-Base interactions energy: -679.199 where: short stacking energy: -297.495 Base-Backbone interact. energy: -0.332 local terms energy: -295.078247 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -86.577 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -950.092337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.092337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.183662 (E_RNA) where: Base-Base interactions energy: -657.898 where: short stacking energy: -288.143 Base-Backbone interact. energy: 0.376 local terms energy: -292.662575 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -90.344 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -907.124618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.124618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.424169 (E_RNA) where: Base-Base interactions energy: -621.203 where: short stacking energy: -243.712 Base-Backbone interact. energy: -0.452 local terms energy: -287.768992 where: bonds (distance) C4'-P energy: -58.231 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -75.476 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -899.452144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.452144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.803992 (E_RNA) where: Base-Base interactions energy: -626.602 where: short stacking energy: -255.543 Base-Backbone interact. energy: 0.944 local terms energy: -274.145847 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -61.550 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -817.533852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.533852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.985831 (E_RNA) where: Base-Base interactions energy: -557.967 where: short stacking energy: -245.760 Base-Backbone interact. energy: -3.227 local terms energy: -258.791628 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -72.572 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -745.224928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.224928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.206692 (E_RNA) where: Base-Base interactions energy: -499.989 where: short stacking energy: -222.381 Base-Backbone interact. energy: -0.947 local terms energy: -245.270917 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -63.403 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: 199 Temperature: 1.300000 Total energy: -714.641449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.641449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.220563 (E_RNA) where: Base-Base interactions energy: -479.386 where: short stacking energy: -199.246 Base-Backbone interact. energy: 3.404 local terms energy: -239.237731 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -706.874116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.874116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.715399 (E_RNA) where: Base-Base interactions energy: -488.851 where: short stacking energy: -194.825 Base-Backbone interact. energy: 0.735 local terms energy: -223.600180 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1037.758681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.758681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.947987 (E_RNA) where: Base-Base interactions energy: -717.546 where: short stacking energy: -297.215 Base-Backbone interact. energy: -1.614 local terms energy: -320.788772 where: bonds (distance) C4'-P energy: -56.181 bonds (distance) P-C4' energy: -65.248 flat angles C4'-P-C4' energy: -69.064 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -87.570 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -987.092876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.092876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.502501 (E_RNA) where: Base-Base interactions energy: -692.539 where: short stacking energy: -298.007 Base-Backbone interact. energy: -0.847 local terms energy: -294.116685 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -65.858 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -85.061 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: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -991.504141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.504141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.054247 (E_RNA) where: Base-Base interactions energy: -696.995 where: short stacking energy: -289.558 Base-Backbone interact. energy: -1.932 local terms energy: -293.127244 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -88.100 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -940.813032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.813032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.479536 (E_RNA) where: Base-Base interactions energy: -649.574 where: short stacking energy: -278.264 Base-Backbone interact. energy: -0.911 local terms energy: -290.994265 where: bonds (distance) C4'-P energy: -59.183 bonds (distance) P-C4' energy: -60.141 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -79.583 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -942.103995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.103995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.920282 (E_RNA) where: Base-Base interactions energy: -650.618 where: short stacking energy: -276.600 Base-Backbone interact. energy: -0.578 local terms energy: -292.723772 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -85.692 Dist. restrs. and SS energy: 1.816 (S_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: 200 Temperature: 1.150000 Total energy: -879.997893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.997893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.017922 (E_RNA) where: Base-Base interactions energy: -599.573 where: short stacking energy: -240.687 Base-Backbone interact. energy: -1.717 local terms energy: -280.728234 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -59.223 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -75.109 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -757.069293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.069293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.236023 (E_RNA) where: Base-Base interactions energy: -512.560 where: short stacking energy: -227.187 Base-Backbone interact. energy: -0.526 local terms energy: -244.150073 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -64.531 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -786.071133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.071133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.743632 (E_RNA) where: Base-Base interactions energy: -530.824 where: short stacking energy: -231.062 Base-Backbone interact. energy: 1.038 local terms energy: -258.956998 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -65.456 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -741.416280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.416280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.626057 (E_RNA) where: Base-Base interactions energy: -495.034 where: short stacking energy: -218.830 Base-Backbone interact. energy: -3.465 local terms energy: -243.127686 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -55.091 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -695.284990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.284990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.069449 (E_RNA) where: Base-Base interactions energy: -479.832 where: short stacking energy: -193.937 Base-Backbone interact. energy: 7.036 local terms energy: -227.273367 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 4.784 (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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1032.935788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.935788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.796177 (E_RNA) where: Base-Base interactions energy: -712.084 where: short stacking energy: -302.905 Base-Backbone interact. energy: -0.363 local terms energy: -323.349363 where: bonds (distance) C4'-P energy: -60.742 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -69.824 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -91.813 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1019.391844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.391844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.519851 (E_RNA) where: Base-Base interactions energy: -696.956 where: short stacking energy: -295.125 Base-Backbone interact. energy: -0.096 local terms energy: -322.468286 where: bonds (distance) C4'-P energy: -65.384 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -66.249 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -89.830 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -965.743840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.743840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.393738 (E_RNA) where: Base-Base interactions energy: -673.309 where: short stacking energy: -281.743 Base-Backbone interact. energy: 5.395 local terms energy: -298.479533 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -62.088 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -86.671 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: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -963.211171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.211171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.425980 (E_RNA) where: Base-Base interactions energy: -654.931 where: short stacking energy: -266.139 Base-Backbone interact. energy: -2.323 local terms energy: -306.172340 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -64.960 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -79.833 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -934.698316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.698316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.817098 (E_RNA) where: Base-Base interactions energy: -654.483 where: short stacking energy: -268.649 Base-Backbone interact. energy: -0.525 local terms energy: -281.809219 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -64.300 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -78.458 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -895.495074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.495074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.946491 (E_RNA) where: Base-Base interactions energy: -618.942 where: short stacking energy: -257.559 Base-Backbone interact. energy: -0.322 local terms energy: -276.682531 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -52.595 tors. eta vs tors. theta energy: -72.823 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -800.092621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.092621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.576512 (E_RNA) where: Base-Base interactions energy: -550.137 where: short stacking energy: -240.034 Base-Backbone interact. energy: -1.502 local terms energy: -249.937570 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -65.702 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -733.456455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.456455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.615987 (E_RNA) where: Base-Base interactions energy: -514.054 where: short stacking energy: -220.416 Base-Backbone interact. energy: -0.228 local terms energy: -221.333784 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: 2.160 (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: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -729.655747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.655747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.866969 (E_RNA) where: Base-Base interactions energy: -509.076 where: short stacking energy: -221.656 Base-Backbone interact. energy: -2.464 local terms energy: -222.326956 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -660.749923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.749923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.327057 (E_RNA) where: Base-Base interactions energy: -445.362 where: short stacking energy: -193.176 Base-Backbone interact. energy: -0.487 local terms energy: -223.477695 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 8.577 (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: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1025.038914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.038914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.191393 (E_RNA) where: Base-Base interactions energy: -710.904 where: short stacking energy: -302.893 Base-Backbone interact. energy: -0.635 local terms energy: -313.653185 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -65.337 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -90.124 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1009.638797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.638797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.863375 (E_RNA) where: Base-Base interactions energy: -710.043 where: short stacking energy: -291.659 Base-Backbone interact. energy: -1.862 local terms energy: -300.957864 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -64.601 flat angles P-C4'-P energy: -43.948 tors. eta vs tors. theta energy: -89.922 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -968.456969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.456969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.257773 (E_RNA) where: Base-Base interactions energy: -669.789 where: short stacking energy: -293.669 Base-Backbone interact. energy: -1.339 local terms energy: -299.130269 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -89.006 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -944.965088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.965088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.823603 (E_RNA) where: Base-Base interactions energy: -653.331 where: short stacking energy: -270.241 Base-Backbone interact. energy: -0.819 local terms energy: -291.673514 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -82.299 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -972.983416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.983416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.119695 (E_RNA) where: Base-Base interactions energy: -667.733 where: short stacking energy: -288.275 Base-Backbone interact. energy: -2.560 local terms energy: -302.826835 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -83.354 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -891.648651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.648651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.180684 (E_RNA) where: Base-Base interactions energy: -618.293 where: short stacking energy: -257.336 Base-Backbone interact. energy: 2.280 local terms energy: -276.168037 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -46.486 tors. eta vs tors. theta energy: -73.029 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -762.481540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.481540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.577497 (E_RNA) where: Base-Base interactions energy: -513.048 where: short stacking energy: -220.077 Base-Backbone interact. energy: -0.909 local terms energy: -250.620218 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -64.548 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -737.301858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.301858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.564375 (E_RNA) where: Base-Base interactions energy: -492.772 where: short stacking energy: -218.817 Base-Backbone interact. energy: -1.097 local terms energy: -246.695144 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -69.555 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -736.313975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.313975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.512918 (E_RNA) where: Base-Base interactions energy: -507.828 where: short stacking energy: -223.924 Base-Backbone interact. energy: -2.683 local terms energy: -226.001782 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -60.415 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: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -665.902972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.902972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.141236 (E_RNA) where: Base-Base interactions energy: -455.637 where: short stacking energy: -197.027 Base-Backbone interact. energy: -0.122 local terms energy: -221.382805 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1033.712627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.712627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.302581 (E_RNA) where: Base-Base interactions energy: -717.610 where: short stacking energy: -313.045 Base-Backbone interact. energy: -2.073 local terms energy: -314.619627 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -60.749 flat angles C4'-P-C4' energy: -66.436 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -86.923 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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1017.850296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.850296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.784969 (E_RNA) where: Base-Base interactions energy: -714.271 where: short stacking energy: -293.936 Base-Backbone interact. energy: -0.628 local terms energy: -304.885855 where: bonds (distance) C4'-P energy: -66.240 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -64.893 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -93.154 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -973.694425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.694425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.223459 (E_RNA) where: Base-Base interactions energy: -673.563 where: short stacking energy: -280.988 Base-Backbone interact. energy: -0.824 local terms energy: -301.835925 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -85.696 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -964.906024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.906024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.592367 (E_RNA) where: Base-Base interactions energy: -664.479 where: short stacking energy: -286.040 Base-Backbone interact. energy: -0.161 local terms energy: -300.952691 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -60.347 flat angles C4'-P-C4' energy: -64.929 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -80.460 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -930.733583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.733583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.046059 (E_RNA) where: Base-Base interactions energy: -636.733 where: short stacking energy: -271.631 Base-Backbone interact. energy: -0.784 local terms energy: -295.529118 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -85.043 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -875.395286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.395286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.160932 (E_RNA) where: Base-Base interactions energy: -596.912 where: short stacking energy: -256.147 Base-Backbone interact. energy: -1.004 local terms energy: -278.245438 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -77.795 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: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -772.824448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.824448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.128852 (E_RNA) where: Base-Base interactions energy: -517.272 where: short stacking energy: -227.333 Base-Backbone interact. energy: 0.585 local terms energy: -258.441917 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -59.151 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -746.993190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.993190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.396694 (E_RNA) where: Base-Base interactions energy: -511.753 where: short stacking energy: -239.358 Base-Backbone interact. energy: -0.584 local terms energy: -236.059906 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -67.137 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -708.666418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.666418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.424444 (E_RNA) where: Base-Base interactions energy: -486.288 where: short stacking energy: -214.062 Base-Backbone interact. energy: 0.002 local terms energy: -224.138654 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -682.171514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.171514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.961646 (E_RNA) where: Base-Base interactions energy: -462.547 where: short stacking energy: -199.921 Base-Backbone interact. energy: -2.095 local terms energy: -226.320240 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1032.224391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.224391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.576983 (E_RNA) where: Base-Base interactions energy: -722.128 where: short stacking energy: -314.762 Base-Backbone interact. energy: -0.133 local terms energy: -310.315697 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -82.625 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: 204 Temperature: 0.950000 Total energy: -1017.272410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.272410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.786486 (E_RNA) where: Base-Base interactions energy: -708.858 where: short stacking energy: -292.179 Base-Backbone interact. energy: -1.667 local terms energy: -309.261777 where: bonds (distance) C4'-P energy: -54.167 bonds (distance) P-C4' energy: -59.261 flat angles C4'-P-C4' energy: -67.728 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -83.901 Dist. restrs. and SS energy: 2.514 (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: 204 Temperature: 1.000000 Total energy: -984.490193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.490193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.780358 (E_RNA) where: Base-Base interactions energy: -676.169 where: short stacking energy: -274.085 Base-Backbone interact. energy: 1.128 local terms energy: -309.739280 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -59.332 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -87.352 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -973.858310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.858310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.213554 (E_RNA) where: Base-Base interactions energy: -663.564 where: short stacking energy: -296.593 Base-Backbone interact. energy: -1.883 local terms energy: -310.766060 where: bonds (distance) C4'-P energy: -57.254 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -47.317 tors. eta vs tors. theta energy: -87.320 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -906.404317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.404317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.539389 (E_RNA) where: Base-Base interactions energy: -632.113 where: short stacking energy: -262.144 Base-Backbone interact. energy: -0.800 local terms energy: -275.627258 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -80.780 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -880.495006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.495006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.938750 (E_RNA) where: Base-Base interactions energy: -614.108 where: short stacking energy: -255.276 Base-Backbone interact. energy: -0.905 local terms energy: -265.925331 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -760.013566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.013566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.897848 (E_RNA) where: Base-Base interactions energy: -498.465 where: short stacking energy: -215.074 Base-Backbone interact. energy: -0.852 local terms energy: -261.581099 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -57.434 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -761.468043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.468043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.941548 (E_RNA) where: Base-Base interactions energy: -513.419 where: short stacking energy: -218.771 Base-Backbone interact. energy: -0.842 local terms energy: -248.680733 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -715.043635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.043635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.204846 (E_RNA) where: Base-Base interactions energy: -494.170 where: short stacking energy: -216.885 Base-Backbone interact. energy: 0.128 local terms energy: -224.162846 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -700.120606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.120606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.531359 (E_RNA) where: Base-Base interactions energy: -485.822 where: short stacking energy: -216.108 Base-Backbone interact. energy: -1.522 local terms energy: -214.187427 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1041.258652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.258652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.453945 (E_RNA) where: Base-Base interactions energy: -722.775 where: short stacking energy: -320.567 Base-Backbone interact. energy: -1.536 local terms energy: -317.143199 where: bonds (distance) C4'-P energy: -59.084 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -87.897 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: 205 Temperature: 0.950000 Total energy: -1036.335985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.335985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.561197 (E_RNA) where: Base-Base interactions energy: -727.884 where: short stacking energy: -304.728 Base-Backbone interact. energy: 0.723 local terms energy: -311.400482 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -65.804 flat angles P-C4'-P energy: -47.973 tors. eta vs tors. theta energy: -91.023 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -980.891769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.891769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.333154 (E_RNA) where: Base-Base interactions energy: -677.888 where: short stacking energy: -286.868 Base-Backbone interact. energy: -0.638 local terms energy: -302.806967 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -84.298 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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -974.275776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.275776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.818443 (E_RNA) where: Base-Base interactions energy: -686.047 where: short stacking energy: -311.073 Base-Backbone interact. energy: 0.865 local terms energy: -291.636540 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -93.853 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -928.136955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.136955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.738007 (E_RNA) where: Base-Base interactions energy: -644.899 where: short stacking energy: -280.393 Base-Backbone interact. energy: 1.010 local terms energy: -286.848833 where: bonds (distance) C4'-P energy: -55.689 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -75.404 Dist. restrs. and SS energy: 2.601 (S_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: 205 Temperature: 1.150000 Total energy: -882.033106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.033106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.478215 (E_RNA) where: Base-Base interactions energy: -617.366 where: short stacking energy: -252.910 Base-Backbone interact. energy: -2.080 local terms energy: -263.032525 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -69.443 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -740.127082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.127082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.775598 (E_RNA) where: Base-Base interactions energy: -492.743 where: short stacking energy: -203.365 Base-Backbone interact. energy: 1.082 local terms energy: -251.115360 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -732.690922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.690922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.750855 (E_RNA) where: Base-Base interactions energy: -488.632 where: short stacking energy: -204.067 Base-Backbone interact. energy: 1.560 local terms energy: -246.679268 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -62.424 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -728.209627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.209627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.409940 (E_RNA) where: Base-Base interactions energy: -485.861 where: short stacking energy: -221.769 Base-Backbone interact. energy: 1.329 local terms energy: -245.878541 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -67.900 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -689.265976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.265976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.580044 (E_RNA) where: Base-Base interactions energy: -465.857 where: short stacking energy: -204.480 Base-Backbone interact. energy: -0.562 local terms energy: -224.160174 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1048.898812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.898812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.172641 (E_RNA) where: Base-Base interactions energy: -725.884 where: short stacking energy: -305.240 Base-Backbone interact. energy: -1.909 local terms energy: -323.379367 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -48.803 tors. eta vs tors. theta energy: -99.232 Dist. restrs. and SS energy: 2.274 (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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1011.401126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.401126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.837959 (E_RNA) where: Base-Base interactions energy: -699.008 where: short stacking energy: -299.013 Base-Backbone interact. energy: 0.900 local terms energy: -313.729735 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -72.154 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -85.854 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -987.223455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.223455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.700592 (E_RNA) where: Base-Base interactions energy: -677.687 where: short stacking energy: -290.963 Base-Backbone interact. energy: 0.229 local terms energy: -310.241950 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -66.376 flat angles P-C4'-P energy: -53.621 tors. eta vs tors. theta energy: -89.572 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -943.913359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.913359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.428814 (E_RNA) where: Base-Base interactions energy: -667.252 where: short stacking energy: -289.590 Base-Backbone interact. energy: 0.778 local terms energy: -279.955096 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -84.371 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: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -925.121942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.121942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.622070 (E_RNA) where: Base-Base interactions energy: -640.235 where: short stacking energy: -260.035 Base-Backbone interact. energy: -1.103 local terms energy: -286.283646 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -60.335 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -82.362 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -882.720912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.720912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.987758 (E_RNA) where: Base-Base interactions energy: -618.910 where: short stacking energy: -253.790 Base-Backbone interact. energy: -0.940 local terms energy: -266.136916 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -77.615 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -758.549285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.549285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.130064 (E_RNA) where: Base-Base interactions energy: -516.108 where: short stacking energy: -232.581 Base-Backbone interact. energy: 1.273 local terms energy: -245.295198 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: 1.581 (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: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -733.118879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.118879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.839671 (E_RNA) where: Base-Base interactions energy: -491.647 where: short stacking energy: -212.299 Base-Backbone interact. energy: -2.022 local terms energy: -242.171110 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -61.903 Dist. restrs. and SS energy: 2.721 (S_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: 206 Temperature: 1.300000 Total energy: -703.077138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.077138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.955715 (E_RNA) where: Base-Base interactions energy: -456.194 where: short stacking energy: -192.628 Base-Backbone interact. energy: -0.884 local terms energy: -248.878153 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -56.631 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -698.924330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.924330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.998724 (E_RNA) where: Base-Base interactions energy: -476.153 where: short stacking energy: -180.754 Base-Backbone interact. energy: -0.507 local terms energy: -225.338622 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -58.510 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1031.775109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.775109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.619328 (E_RNA) where: Base-Base interactions energy: -709.729 where: short stacking energy: -293.602 Base-Backbone interact. energy: -1.982 local terms energy: -321.908014 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -59.768 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -90.457 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1001.314198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.314198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.524869 (E_RNA) where: Base-Base interactions energy: -698.487 where: short stacking energy: -306.632 Base-Backbone interact. energy: -0.857 local terms energy: -302.181190 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -59.508 flat angles C4'-P-C4' energy: -70.732 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -84.981 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -999.845841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.845841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.967707 (E_RNA) where: Base-Base interactions energy: -702.061 where: short stacking energy: -302.224 Base-Backbone interact. energy: -1.240 local terms energy: -296.667027 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -87.797 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -958.996231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.996231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.567685 (E_RNA) where: Base-Base interactions energy: -651.664 where: short stacking energy: -280.450 Base-Backbone interact. energy: 0.927 local terms energy: -310.831268 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -90.369 Dist. restrs. and SS energy: 2.571 (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: 207 Temperature: 1.100000 Total energy: -937.041083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.041083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.334239 (E_RNA) where: Base-Base interactions energy: -660.806 where: short stacking energy: -277.260 Base-Backbone interact. energy: 0.429 local terms energy: -276.957531 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -75.635 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -878.522372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.522372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.569134 (E_RNA) where: Base-Base interactions energy: -599.790 where: short stacking energy: -253.034 Base-Backbone interact. energy: -0.793 local terms energy: -278.986223 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -78.718 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -739.173708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.173708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.739566 (E_RNA) where: Base-Base interactions energy: -501.897 where: short stacking energy: -219.730 Base-Backbone interact. energy: -2.548 local terms energy: -236.294911 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -54.427 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: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -711.454040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.454040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.497148 (E_RNA) where: Base-Base interactions energy: -473.259 where: short stacking energy: -203.384 Base-Backbone interact. energy: 1.531 local terms energy: -241.769703 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -57.513 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -718.499620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.499620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.760424 (E_RNA) where: Base-Base interactions energy: -496.919 where: short stacking energy: -220.604 Base-Backbone interact. energy: -0.387 local terms energy: -223.454068 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -686.814616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.814616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.777512 (E_RNA) where: Base-Base interactions energy: -485.710 where: short stacking energy: -195.628 Base-Backbone interact. energy: -1.408 local terms energy: -202.659654 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1041.522509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.522509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.831812 (E_RNA) where: Base-Base interactions energy: -738.389 where: short stacking energy: -313.414 Base-Backbone interact. energy: -0.848 local terms energy: -304.594267 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -67.269 flat angles P-C4'-P energy: -45.311 tors. eta vs tors. theta energy: -90.857 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1000.445912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.445912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.804899 (E_RNA) where: Base-Base interactions energy: -692.222 where: short stacking energy: -292.754 Base-Backbone interact. energy: -1.862 local terms energy: -306.720468 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -66.512 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -87.436 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: 208 Temperature: 1.000000 Total energy: -1000.598371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.598371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.138568 (E_RNA) where: Base-Base interactions energy: -692.737 where: short stacking energy: -318.536 Base-Backbone interact. energy: -1.200 local terms energy: -309.201430 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -60.052 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -89.922 Dist. restrs. and SS energy: 2.540 (S_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: 208 Temperature: 1.050000 Total energy: -970.216365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.216365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.528400 (E_RNA) where: Base-Base interactions energy: -667.046 where: short stacking energy: -286.394 Base-Backbone interact. energy: -0.902 local terms energy: -302.580906 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -85.970 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -942.653281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.653281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.256203 (E_RNA) where: Base-Base interactions energy: -650.759 where: short stacking energy: -269.006 Base-Backbone interact. energy: -0.129 local terms energy: -292.367893 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -62.369 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -76.232 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: 208 Temperature: 1.150000 Total energy: -910.261884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.261884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.138891 (E_RNA) where: Base-Base interactions energy: -630.263 where: short stacking energy: -279.576 Base-Backbone interact. energy: -0.394 local terms energy: -280.481828 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -78.926 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -753.630759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.630759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.309672 (E_RNA) where: Base-Base interactions energy: -524.609 where: short stacking energy: -208.130 Base-Backbone interact. energy: -0.923 local terms energy: -230.778198 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -705.778831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.778831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.269566 (E_RNA) where: Base-Base interactions energy: -479.771 where: short stacking energy: -199.307 Base-Backbone interact. energy: -0.572 local terms energy: -226.927112 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -741.112441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.112441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.277617 (E_RNA) where: Base-Base interactions energy: -495.815 where: short stacking energy: -213.283 Base-Backbone interact. energy: -0.424 local terms energy: -246.038508 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -695.608766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.608766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.192211 (E_RNA) where: Base-Base interactions energy: -470.902 where: short stacking energy: -218.145 Base-Backbone interact. energy: -1.361 local terms energy: -229.929300 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -59.654 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1037.229802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.229802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.291490 (E_RNA) where: Base-Base interactions energy: -728.315 where: short stacking energy: -310.425 Base-Backbone interact. energy: -1.128 local terms energy: -309.849110 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -65.598 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -993.206152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.206152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.816802 (E_RNA) where: Base-Base interactions energy: -683.959 where: short stacking energy: -296.427 Base-Backbone interact. energy: 2.562 local terms energy: -314.419306 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -61.099 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -49.925 tors. eta vs tors. theta energy: -89.923 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: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1001.195607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.195607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.768181 (E_RNA) where: Base-Base interactions energy: -689.564 where: short stacking energy: -300.222 Base-Backbone interact. energy: -0.363 local terms energy: -311.840657 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -66.296 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -88.025 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: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -962.514122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.514122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.810350 (E_RNA) where: Base-Base interactions energy: -674.685 where: short stacking energy: -299.348 Base-Backbone interact. energy: -1.378 local terms energy: -286.747308 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -78.871 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -952.773357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.773357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.067063 (E_RNA) where: Base-Base interactions energy: -665.236 where: short stacking energy: -288.097 Base-Backbone interact. energy: 5.015 local terms energy: -292.845727 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -62.303 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -85.915 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -880.248881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.248881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.054820 (E_RNA) where: Base-Base interactions energy: -606.977 where: short stacking energy: -249.080 Base-Backbone interact. energy: -0.839 local terms energy: -273.238818 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -71.977 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -766.092024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.092024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.279040 (E_RNA) where: Base-Base interactions energy: -505.038 where: short stacking energy: -220.235 Base-Backbone interact. energy: -0.962 local terms energy: -262.279146 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -64.952 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -750.918932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.918932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.321116 (E_RNA) where: Base-Base interactions energy: -517.600 where: short stacking energy: -223.717 Base-Backbone interact. energy: -0.497 local terms energy: -233.223757 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -702.041984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.041984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.273360 (E_RNA) where: Base-Base interactions energy: -463.036 where: short stacking energy: -189.421 Base-Backbone interact. energy: -0.694 local terms energy: -239.543103 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -58.866 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -672.582714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.582714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.260206 (E_RNA) where: Base-Base interactions energy: -483.814 where: short stacking energy: -198.313 Base-Backbone interact. energy: -0.142 local terms energy: -189.304092 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -45.627 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: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1037.977692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.977692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.883723 (E_RNA) where: Base-Base interactions energy: -708.194 where: short stacking energy: -307.049 Base-Backbone interact. energy: -0.350 local terms energy: -331.340021 where: bonds (distance) C4'-P energy: -65.088 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -70.034 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -90.930 Dist. restrs. and SS energy: 1.906 (S_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: 210 Temperature: 0.950000 Total energy: -991.123904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.123904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.776572 (E_RNA) where: Base-Base interactions energy: -678.917 where: short stacking energy: -290.856 Base-Backbone interact. energy: -0.649 local terms energy: -314.210416 where: bonds (distance) C4'-P energy: -59.887 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -67.132 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -89.248 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -981.081407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.081407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.372054 (E_RNA) where: Base-Base interactions energy: -677.523 where: short stacking energy: -288.844 Base-Backbone interact. energy: 0.044 local terms energy: -303.893654 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -91.932 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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -955.911015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.911015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.136897 (E_RNA) where: Base-Base interactions energy: -660.323 where: short stacking energy: -288.821 Base-Backbone interact. energy: -1.665 local terms energy: -294.148370 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -64.710 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -86.502 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -928.464692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.464692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.184642 (E_RNA) where: Base-Base interactions energy: -647.683 where: short stacking energy: -281.284 Base-Backbone interact. energy: -3.048 local terms energy: -278.453413 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -79.444 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -914.393795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.393795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.985742 (E_RNA) where: Base-Base interactions energy: -633.463 where: short stacking energy: -271.982 Base-Backbone interact. energy: -0.375 local terms energy: -283.148123 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -67.238 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -80.904 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -778.114158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.114158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.673908 (E_RNA) where: Base-Base interactions energy: -517.039 where: short stacking energy: -235.920 Base-Backbone interact. energy: -0.260 local terms energy: -262.375217 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -71.365 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -764.116913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.116913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.392171 (E_RNA) where: Base-Base interactions energy: -524.047 where: short stacking energy: -238.716 Base-Backbone interact. energy: -0.468 local terms energy: -239.877051 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -60.918 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -696.582507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.582507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.028394 (E_RNA) where: Base-Base interactions energy: -470.245 where: short stacking energy: -203.752 Base-Backbone interact. energy: 0.833 local terms energy: -227.616392 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -672.922869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.922869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.070677 (E_RNA) where: Base-Base interactions energy: -471.406 where: short stacking energy: -198.489 Base-Backbone interact. energy: -0.865 local terms energy: -203.799923 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 3.148 (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: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1053.846182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.846182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.730388 (E_RNA) where: Base-Base interactions energy: -747.237 where: short stacking energy: -305.782 Base-Backbone interact. energy: -0.935 local terms energy: -307.558780 where: bonds (distance) C4'-P energy: -59.969 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -67.707 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -91.303 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1014.882438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.882438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.102656 (E_RNA) where: Base-Base interactions energy: -701.204 where: short stacking energy: -302.079 Base-Backbone interact. energy: -1.198 local terms energy: -312.700260 where: bonds (distance) C4'-P energy: -66.200 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -94.875 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: 211 Temperature: 1.000000 Total energy: -977.708670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.708670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.710237 (E_RNA) where: Base-Base interactions energy: -676.708 where: short stacking energy: -293.488 Base-Backbone interact. energy: -1.083 local terms energy: -301.919335 where: bonds (distance) C4'-P energy: -57.104 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -63.817 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -90.767 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -954.903039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.903039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.469008 (E_RNA) where: Base-Base interactions energy: -665.044 where: short stacking energy: -290.570 Base-Backbone interact. energy: -2.209 local terms energy: -288.216705 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -80.699 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: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -931.718723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.718723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.347053 (E_RNA) where: Base-Base interactions energy: -643.723 where: short stacking energy: -287.277 Base-Backbone interact. energy: -0.637 local terms energy: -287.986955 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -88.992 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -913.398978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.398978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.815094 (E_RNA) where: Base-Base interactions energy: -638.507 where: short stacking energy: -260.473 Base-Backbone interact. energy: -0.018 local terms energy: -276.289764 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -79.102 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -804.069850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.069850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.295710 (E_RNA) where: Base-Base interactions energy: -544.548 where: short stacking energy: -229.372 Base-Backbone interact. energy: -2.417 local terms energy: -259.330921 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -65.291 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -744.506746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.506746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.586422 (E_RNA) where: Base-Base interactions energy: -485.542 where: short stacking energy: -219.602 Base-Backbone interact. energy: -1.386 local terms energy: -258.658157 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -57.642 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -717.210705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.210705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.841819 (E_RNA) where: Base-Base interactions energy: -490.885 where: short stacking energy: -212.057 Base-Backbone interact. energy: 0.070 local terms energy: -227.026847 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -654.597475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.597475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.262070 (E_RNA) where: Base-Base interactions energy: -451.873 where: short stacking energy: -190.738 Base-Backbone interact. energy: -2.832 local terms energy: -200.557223 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -45.249 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: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1049.684772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.684772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.151028 (E_RNA) where: Base-Base interactions energy: -738.167 where: short stacking energy: -314.497 Base-Backbone interact. energy: -0.384 local terms energy: -312.599301 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -67.389 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -93.422 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1017.423204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.423204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.711281 (E_RNA) where: Base-Base interactions energy: -694.190 where: short stacking energy: -292.385 Base-Backbone interact. energy: -2.371 local terms energy: -321.150094 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -53.383 tors. eta vs tors. theta energy: -85.076 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -966.651620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.651620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.369268 (E_RNA) where: Base-Base interactions energy: -677.397 where: short stacking energy: -297.569 Base-Backbone interact. energy: -1.908 local terms energy: -290.064355 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -60.914 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -84.923 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -949.047685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.047685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.503093 (E_RNA) where: Base-Base interactions energy: -655.913 where: short stacking energy: -285.705 Base-Backbone interact. energy: -0.823 local terms energy: -292.767741 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -81.946 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -936.046296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.046296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.400359 (E_RNA) where: Base-Base interactions energy: -665.870 where: short stacking energy: -273.298 Base-Backbone interact. energy: -0.494 local terms energy: -272.036212 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -80.524 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -930.092300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.092300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.921409 (E_RNA) where: Base-Base interactions energy: -641.332 where: short stacking energy: -274.871 Base-Backbone interact. energy: -0.809 local terms energy: -288.780030 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -80.659 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -802.072299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.072299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.189755 (E_RNA) where: Base-Base interactions energy: -558.980 where: short stacking energy: -238.904 Base-Backbone interact. energy: -1.496 local terms energy: -242.713380 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -70.961 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: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -736.540182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.540182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.783344 (E_RNA) where: Base-Base interactions energy: -500.380 where: short stacking energy: -223.924 Base-Backbone interact. energy: -0.257 local terms energy: -236.146612 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -720.024770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.024770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.823493 (E_RNA) where: Base-Base interactions energy: -475.350 where: short stacking energy: -214.573 Base-Backbone interact. energy: 2.021 local terms energy: -247.493951 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -60.186 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -596.494409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.494409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.888963 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -168.618 Base-Backbone interact. energy: 2.069 local terms energy: -195.104355 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1040.321812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.321812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.300499 (E_RNA) where: Base-Base interactions energy: -730.605 where: short stacking energy: -307.846 Base-Backbone interact. energy: -1.627 local terms energy: -310.069105 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -69.987 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -88.320 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1018.680500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.680500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.190801 (E_RNA) where: Base-Base interactions energy: -713.733 where: short stacking energy: -317.497 Base-Backbone interact. energy: -0.528 local terms energy: -304.929765 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -69.039 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -88.549 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -978.587234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.587234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.537484 (E_RNA) where: Base-Base interactions energy: -682.126 where: short stacking energy: -288.322 Base-Backbone interact. energy: -0.287 local terms energy: -298.124598 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -61.047 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -87.152 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -963.930073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.930073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.474940 (E_RNA) where: Base-Base interactions energy: -676.539 where: short stacking energy: -281.299 Base-Backbone interact. energy: -1.367 local terms energy: -286.568805 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -78.261 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -921.371635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.371635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.625108 (E_RNA) where: Base-Base interactions energy: -631.830 where: short stacking energy: -286.650 Base-Backbone interact. energy: 2.129 local terms energy: -293.924143 where: bonds (distance) C4'-P energy: -59.696 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -89.797 Dist. restrs. and SS energy: 2.253 (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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -920.298602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.298602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.334202 (E_RNA) where: Base-Base interactions energy: -662.436 where: short stacking energy: -271.646 Base-Backbone interact. energy: -1.451 local terms energy: -258.446875 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -84.562 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -814.520944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.520944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.869489 (E_RNA) where: Base-Base interactions energy: -555.248 where: short stacking energy: -237.743 Base-Backbone interact. energy: -1.138 local terms energy: -258.482972 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -69.346 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -725.083419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.083419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.119972 (E_RNA) where: Base-Base interactions energy: -490.235 where: short stacking energy: -214.225 Base-Backbone interact. energy: -1.342 local terms energy: -237.542613 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -668.191071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.191071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.763989 (E_RNA) where: Base-Base interactions energy: -448.981 where: short stacking energy: -203.439 Base-Backbone interact. energy: -1.509 local terms energy: -224.274019 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -594.835284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.835284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000637 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -162.562 Base-Backbone interact. energy: 0.670 local terms energy: -212.443349 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1028.364572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.364572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.956158 (E_RNA) where: Base-Base interactions energy: -714.171 where: short stacking energy: -296.052 Base-Backbone interact. energy: -0.085 local terms energy: -315.700525 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -63.472 flat angles P-C4'-P energy: -49.406 tors. eta vs tors. theta energy: -90.925 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -994.603039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.603039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.704586 (E_RNA) where: Base-Base interactions energy: -696.464 where: short stacking energy: -285.355 Base-Backbone interact. energy: -0.050 local terms energy: -298.191135 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -67.243 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -86.967 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -974.782991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.782991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.462311 (E_RNA) where: Base-Base interactions energy: -681.644 where: short stacking energy: -296.237 Base-Backbone interact. energy: -0.756 local terms energy: -295.062746 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -82.134 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -938.968491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.968491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.654538 (E_RNA) where: Base-Base interactions energy: -649.372 where: short stacking energy: -278.144 Base-Backbone interact. energy: 0.446 local terms energy: -292.728108 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -66.588 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -89.608 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -909.201893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.201893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.392798 (E_RNA) where: Base-Base interactions energy: -632.372 where: short stacking energy: -263.254 Base-Backbone interact. energy: -1.841 local terms energy: -277.179552 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -80.542 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -910.954604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.954604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.811793 (E_RNA) where: Base-Base interactions energy: -654.178 where: short stacking energy: -287.257 Base-Backbone interact. energy: -0.377 local terms energy: -258.256954 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -78.606 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -791.388286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.388286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.207494 (E_RNA) where: Base-Base interactions energy: -543.973 where: short stacking energy: -233.754 Base-Backbone interact. energy: 1.291 local terms energy: -249.525373 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -63.818 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -722.742352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.742352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.656684 (E_RNA) where: Base-Base interactions energy: -489.272 where: short stacking energy: -213.352 Base-Backbone interact. energy: -1.237 local terms energy: -234.147957 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 1.914 (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: 214 Temperature: 1.300000 Total energy: -723.284802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.284802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.997516 (E_RNA) where: Base-Base interactions energy: -488.618 where: short stacking energy: -218.641 Base-Backbone interact. energy: -0.109 local terms energy: -240.270309 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -675.192205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.192205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.148940 (E_RNA) where: Base-Base interactions energy: -450.021 where: short stacking energy: -188.163 Base-Backbone interact. energy: -1.107 local terms energy: -225.021366 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -49.302 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: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1040.267529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.267529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.692094 (E_RNA) where: Base-Base interactions energy: -719.868 where: short stacking energy: -305.291 Base-Backbone interact. energy: -1.029 local terms energy: -320.794755 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -62.054 flat angles C4'-P-C4' energy: -63.838 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -89.618 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -998.721871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.721871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.614714 (E_RNA) where: Base-Base interactions energy: -681.670 where: short stacking energy: -296.697 Base-Backbone interact. energy: -1.098 local terms energy: -316.846277 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -47.723 tors. eta vs tors. theta energy: -97.402 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: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -964.969933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.969933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.968318 (E_RNA) where: Base-Base interactions energy: -673.114 where: short stacking energy: -291.091 Base-Backbone interact. energy: -0.228 local terms energy: -293.626749 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -58.686 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -84.925 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: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -953.276420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.276420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.547298 (E_RNA) where: Base-Base interactions energy: -662.297 where: short stacking energy: -278.683 Base-Backbone interact. energy: -2.657 local terms energy: -290.592865 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -63.969 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -88.233 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -922.038908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.038908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.169204 (E_RNA) where: Base-Base interactions energy: -636.773 where: short stacking energy: -270.355 Base-Backbone interact. energy: -2.224 local terms energy: -285.171763 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -83.868 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -910.862428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.862428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.236431 (E_RNA) where: Base-Base interactions energy: -634.002 where: short stacking energy: -269.315 Base-Backbone interact. energy: -1.754 local terms energy: -275.479682 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -82.762 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -784.449264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.449264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.015285 (E_RNA) where: Base-Base interactions energy: -542.664 where: short stacking energy: -243.208 Base-Backbone interact. energy: -1.101 local terms energy: -242.250322 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -65.914 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: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -692.479992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.479992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.064820 (E_RNA) where: Base-Base interactions energy: -480.181 where: short stacking energy: -204.651 Base-Backbone interact. energy: -1.474 local terms energy: -214.410166 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -717.183347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.183347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.176973 (E_RNA) where: Base-Base interactions energy: -491.470 where: short stacking energy: -213.549 Base-Backbone interact. energy: -1.777 local terms energy: -224.930675 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -53.824 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -643.351062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.351062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.857924 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -172.281 Base-Backbone interact. energy: -1.406 local terms energy: -217.510385 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1011.028121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.028121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.214509 (E_RNA) where: Base-Base interactions energy: -691.622 where: short stacking energy: -309.019 Base-Backbone interact. energy: -0.302 local terms energy: -319.290323 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -60.090 flat angles C4'-P-C4' energy: -67.401 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -90.865 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1025.686011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.686011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.372515 (E_RNA) where: Base-Base interactions energy: -722.757 where: short stacking energy: -310.252 Base-Backbone interact. energy: -1.958 local terms energy: -302.657567 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -69.688 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -89.305 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -957.885556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.885556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.884803 (E_RNA) where: Base-Base interactions energy: -658.819 where: short stacking energy: -282.421 Base-Backbone interact. energy: -0.606 local terms energy: -300.459243 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -62.784 flat angles P-C4'-P energy: -43.999 tors. eta vs tors. theta energy: -79.685 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -951.830610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.830610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.616413 (E_RNA) where: Base-Base interactions energy: -651.323 where: short stacking energy: -280.015 Base-Backbone interact. energy: -0.871 local terms energy: -301.422515 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -91.613 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -916.705468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.705468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.308512 (E_RNA) where: Base-Base interactions energy: -646.888 where: short stacking energy: -273.174 Base-Backbone interact. energy: -2.254 local terms energy: -268.166118 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -54.101 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -72.618 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: 216 Temperature: 1.150000 Total energy: -895.187290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.187290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.425105 (E_RNA) where: Base-Base interactions energy: -632.661 where: short stacking energy: -254.306 Base-Backbone interact. energy: -0.756 local terms energy: -264.008784 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -71.062 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -803.093098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.093098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.050760 (E_RNA) where: Base-Base interactions energy: -549.533 where: short stacking energy: -248.758 Base-Backbone interact. energy: -1.109 local terms energy: -254.408613 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -70.795 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -710.288191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.288191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.708717 (E_RNA) where: Base-Base interactions energy: -478.942 where: short stacking energy: -213.096 Base-Backbone interact. energy: 4.306 local terms energy: -238.071984 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -704.669471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.669471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.377203 (E_RNA) where: Base-Base interactions energy: -474.736 where: short stacking energy: -217.012 Base-Backbone interact. energy: -2.049 local terms energy: -228.592541 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -53.014 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: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -630.482641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.482641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.197591 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -171.971 Base-Backbone interact. energy: 1.664 local terms energy: -217.854277 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1031.848846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.848846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.102946 (E_RNA) where: Base-Base interactions energy: -697.331 where: short stacking energy: -305.839 Base-Backbone interact. energy: -2.293 local terms energy: -332.478901 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -63.043 flat angles C4'-P-C4' energy: -69.973 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -90.740 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: 217 Temperature: 0.950000 Total energy: -1014.674573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.674573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.919770 (E_RNA) where: Base-Base interactions energy: -687.850 where: short stacking energy: -293.664 Base-Backbone interact. energy: -0.737 local terms energy: -327.332902 where: bonds (distance) C4'-P energy: -60.868 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -68.439 flat angles P-C4'-P energy: -48.676 tors. eta vs tors. theta energy: -91.168 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -956.670810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.670810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.838640 (E_RNA) where: Base-Base interactions energy: -656.478 where: short stacking energy: -271.670 Base-Backbone interact. energy: -1.134 local terms energy: -301.226383 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -68.408 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -78.067 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -954.754546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.754546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.290544 (E_RNA) where: Base-Base interactions energy: -677.326 where: short stacking energy: -279.559 Base-Backbone interact. energy: -1.361 local terms energy: -276.604120 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -79.856 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -947.266326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.266326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.406535 (E_RNA) where: Base-Base interactions energy: -675.383 where: short stacking energy: -296.749 Base-Backbone interact. energy: -1.681 local terms energy: -272.341968 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -90.147 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -920.371407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.371407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.872190 (E_RNA) where: Base-Base interactions energy: -649.089 where: short stacking energy: -274.506 Base-Backbone interact. energy: -0.631 local terms energy: -273.152822 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -64.200 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -79.208 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -783.956112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.956112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.050731 (E_RNA) where: Base-Base interactions energy: -517.791 where: short stacking energy: -234.392 Base-Backbone interact. energy: 0.348 local terms energy: -269.607151 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -71.188 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -735.814993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.814993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.232359 (E_RNA) where: Base-Base interactions energy: -493.029 where: short stacking energy: -210.153 Base-Backbone interact. energy: -0.569 local terms energy: -244.634800 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -705.165183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.165183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.738278 (E_RNA) where: Base-Base interactions energy: -475.210 where: short stacking energy: -210.163 Base-Backbone interact. energy: -0.393 local terms energy: -230.135731 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -652.454117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.454117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.707559 (E_RNA) where: Base-Base interactions energy: -446.253 where: short stacking energy: -166.256 Base-Backbone interact. energy: -1.905 local terms energy: -204.550074 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1041.026206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.026206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.092585 (E_RNA) where: Base-Base interactions energy: -720.981 where: short stacking energy: -321.850 Base-Backbone interact. energy: -1.821 local terms energy: -320.290573 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -95.918 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1002.405819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.405819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.726113 (E_RNA) where: Base-Base interactions energy: -688.578 where: short stacking energy: -316.591 Base-Backbone interact. energy: -1.080 local terms energy: -315.068267 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -89.283 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -970.722844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.722844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.696004 (E_RNA) where: Base-Base interactions energy: -672.151 where: short stacking energy: -293.170 Base-Backbone interact. energy: -0.133 local terms energy: -300.411140 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -83.827 Dist. restrs. and SS energy: 1.973 (S_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: 218 Temperature: 1.050000 Total energy: -972.997410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.997410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.397136 (E_RNA) where: Base-Base interactions energy: -686.871 where: short stacking energy: -287.149 Base-Backbone interact. energy: -1.923 local terms energy: -284.603171 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -78.924 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -940.018445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.018445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.263736 (E_RNA) where: Base-Base interactions energy: -649.479 where: short stacking energy: -272.168 Base-Backbone interact. energy: -1.345 local terms energy: -291.439481 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -81.724 Dist. restrs. and SS energy: 2.245 (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: 218 Temperature: 1.150000 Total energy: -911.526291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.526291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.331901 (E_RNA) where: Base-Base interactions energy: -627.721 where: short stacking energy: -264.914 Base-Backbone interact. energy: 1.595 local terms energy: -287.206114 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -77.835 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -770.195411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.195411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.350478 (E_RNA) where: Base-Base interactions energy: -536.814 where: short stacking energy: -234.460 Base-Backbone interact. energy: -1.776 local terms energy: -234.760847 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -57.796 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -744.474825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.474825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.115168 (E_RNA) where: Base-Base interactions energy: -516.898 where: short stacking energy: -215.735 Base-Backbone interact. energy: 2.553 local terms energy: -233.770264 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -65.167 Dist. restrs. and SS energy: 3.640 (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: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -681.058170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.058170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.615171 (E_RNA) where: Base-Base interactions energy: -466.446 where: short stacking energy: -191.058 Base-Backbone interact. energy: -1.701 local terms energy: -213.467845 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -679.840005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.840005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.349662 (E_RNA) where: Base-Base interactions energy: -460.630 where: short stacking energy: -200.781 Base-Backbone interact. energy: -1.473 local terms energy: -219.246806 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1036.627546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.627546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.383126 (E_RNA) where: Base-Base interactions energy: -711.881 where: short stacking energy: -317.246 Base-Backbone interact. energy: -0.484 local terms energy: -326.018746 where: bonds (distance) C4'-P energy: -61.837 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -67.906 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -92.975 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -981.166488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.166488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.678780 (E_RNA) where: Base-Base interactions energy: -688.361 where: short stacking energy: -302.278 Base-Backbone interact. energy: -1.271 local terms energy: -294.046170 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -62.767 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -83.942 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -964.476043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.476043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.377049 (E_RNA) where: Base-Base interactions energy: -678.462 where: short stacking energy: -291.035 Base-Backbone interact. energy: -0.884 local terms energy: -287.031121 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -75.731 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -941.923169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.923169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.680288 (E_RNA) where: Base-Base interactions energy: -654.611 where: short stacking energy: -274.218 Base-Backbone interact. energy: -3.125 local terms energy: -286.944645 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -63.359 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -79.225 Dist. restrs. and SS energy: 2.757 (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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -939.367742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.367742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.685075 (E_RNA) where: Base-Base interactions energy: -647.516 where: short stacking energy: -265.627 Base-Backbone interact. energy: -0.772 local terms energy: -291.397272 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -81.140 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -861.258844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.258844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.421976 (E_RNA) where: Base-Base interactions energy: -592.381 where: short stacking energy: -252.536 Base-Backbone interact. energy: -1.172 local terms energy: -271.868773 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -77.022 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -742.736925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.736925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.485699 (E_RNA) where: Base-Base interactions energy: -495.539 where: short stacking energy: -213.255 Base-Backbone interact. energy: -0.862 local terms energy: -248.085245 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -61.430 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -746.664967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.664967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.755842 (E_RNA) where: Base-Base interactions energy: -493.862 where: short stacking energy: -219.289 Base-Backbone interact. energy: 0.807 local terms energy: -255.700579 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -62.448 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -684.394204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.394204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.114244 (E_RNA) where: Base-Base interactions energy: -460.200 where: short stacking energy: -177.166 Base-Backbone interact. energy: -1.980 local terms energy: -222.934003 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -55.962 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -721.276017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.276017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.440587 (E_RNA) where: Base-Base interactions energy: -492.708 where: short stacking energy: -190.966 Base-Backbone interact. energy: -0.967 local terms energy: -227.765600 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1019.943979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.943979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.886872 (E_RNA) where: Base-Base interactions energy: -694.640 where: short stacking energy: -307.720 Base-Backbone interact. energy: -0.529 local terms energy: -326.717822 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -69.205 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -91.006 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1017.655569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.655569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.107286 (E_RNA) where: Base-Base interactions energy: -714.773 where: short stacking energy: -302.343 Base-Backbone interact. energy: -1.113 local terms energy: -304.221088 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -64.406 flat angles C4'-P-C4' energy: -65.254 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -80.696 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -962.094002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.094002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.432393 (E_RNA) where: Base-Base interactions energy: -681.138 where: short stacking energy: -280.721 Base-Backbone interact. energy: -2.712 local terms energy: -280.582729 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -83.793 Dist. restrs. and SS energy: 2.338 (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: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -933.223879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.223879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.932883 (E_RNA) where: Base-Base interactions energy: -649.811 where: short stacking energy: -284.149 Base-Backbone interact. energy: -0.905 local terms energy: -284.216107 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -77.293 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -929.218818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.218818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.557339 (E_RNA) where: Base-Base interactions energy: -659.399 where: short stacking energy: -274.983 Base-Backbone interact. energy: -1.331 local terms energy: -275.826496 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -76.613 Dist. restrs. and SS energy: 7.339 (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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -940.836268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.836268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.056290 (E_RNA) where: Base-Base interactions energy: -648.748 where: short stacking energy: -275.882 Base-Backbone interact. energy: -1.731 local terms energy: -290.577231 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -86.121 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -761.049781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.049781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.352197 (E_RNA) where: Base-Base interactions energy: -513.824 where: short stacking energy: -233.932 Base-Backbone interact. energy: 5.619 local terms energy: -255.147198 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -69.533 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -729.879083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.879083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.414399 (E_RNA) where: Base-Base interactions energy: -505.653 where: short stacking energy: -217.429 Base-Backbone interact. energy: -0.129 local terms energy: -225.632728 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: 1.535 (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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -728.329224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.329224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.450984 (E_RNA) where: Base-Base interactions energy: -507.937 where: short stacking energy: -202.766 Base-Backbone interact. energy: -0.659 local terms energy: -220.854957 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -635.039022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.039022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.928888 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.864 local terms energy: -193.907980 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1024.914737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.914737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.066464 (E_RNA) where: Base-Base interactions energy: -690.037 where: short stacking energy: -298.871 Base-Backbone interact. energy: -0.408 local terms energy: -334.621749 where: bonds (distance) C4'-P energy: -59.908 bonds (distance) P-C4' energy: -64.270 flat angles C4'-P-C4' energy: -69.170 flat angles P-C4'-P energy: -53.001 tors. eta vs tors. theta energy: -88.273 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1028.458367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.458367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.739465 (E_RNA) where: Base-Base interactions energy: -721.618 where: short stacking energy: -302.626 Base-Backbone interact. energy: -2.478 local terms energy: -306.642822 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -64.180 flat angles P-C4'-P energy: -50.416 tors. eta vs tors. theta energy: -88.302 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -962.836158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.836158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.347713 (E_RNA) where: Base-Base interactions energy: -667.870 where: short stacking energy: -293.628 Base-Backbone interact. energy: 0.416 local terms energy: -296.894695 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -81.061 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -927.813238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.813238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.968225 (E_RNA) where: Base-Base interactions energy: -631.770 where: short stacking energy: -259.278 Base-Backbone interact. energy: 0.552 local terms energy: -298.750215 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -65.386 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -78.331 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -915.728186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.728186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.700067 (E_RNA) where: Base-Base interactions energy: -640.312 where: short stacking energy: -255.535 Base-Backbone interact. energy: -1.005 local terms energy: -277.383007 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -74.464 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -907.169183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.169183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.622213 (E_RNA) where: Base-Base interactions energy: -636.132 where: short stacking energy: -266.042 Base-Backbone interact. energy: -1.562 local terms energy: -269.928691 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -80.444 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -749.741188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.741188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.283243 (E_RNA) where: Base-Base interactions energy: -507.648 where: short stacking energy: -221.033 Base-Backbone interact. energy: -1.884 local terms energy: -242.751609 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -59.025 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -731.181893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.181893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.149575 (E_RNA) where: Base-Base interactions energy: -514.643 where: short stacking energy: -212.881 Base-Backbone interact. energy: 1.605 local terms energy: -219.111293 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -50.549 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: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -695.911213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.911213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.944504 (E_RNA) where: Base-Base interactions energy: -479.658 where: short stacking energy: -206.058 Base-Backbone interact. energy: -0.458 local terms energy: -216.827931 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -647.000719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.000719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.637698 (E_RNA) where: Base-Base interactions energy: -454.925 where: short stacking energy: -187.355 Base-Backbone interact. energy: 0.657 local terms energy: -193.369868 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -37.442 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: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1054.786447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.786447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.337518 (E_RNA) where: Base-Base interactions energy: -734.892 where: short stacking energy: -307.850 Base-Backbone interact. energy: -1.752 local terms energy: -319.693328 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -96.994 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1010.427238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.427238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.491831 (E_RNA) where: Base-Base interactions energy: -691.622 where: short stacking energy: -309.610 Base-Backbone interact. energy: -0.735 local terms energy: -318.135294 where: bonds (distance) C4'-P energy: -53.083 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -64.837 flat angles P-C4'-P energy: -52.151 tors. eta vs tors. theta energy: -94.923 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -986.402358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.402358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.176287 (E_RNA) where: Base-Base interactions energy: -686.659 where: short stacking energy: -301.467 Base-Backbone interact. energy: -0.350 local terms energy: -302.168024 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -82.514 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -937.775707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.775707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.495906 (E_RNA) where: Base-Base interactions energy: -645.747 where: short stacking energy: -274.456 Base-Backbone interact. energy: -0.335 local terms energy: -293.413113 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -59.415 flat angles C4'-P-C4' energy: -63.486 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -78.143 Dist. restrs. and SS energy: 1.720 (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: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -924.070398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.070398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.584016 (E_RNA) where: Base-Base interactions energy: -643.486 where: short stacking energy: -276.272 Base-Backbone interact. energy: -1.625 local terms energy: -281.472633 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -77.351 Dist. restrs. and SS energy: 2.514 (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: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -877.318557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.318557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.656026 (E_RNA) where: Base-Base interactions energy: -607.411 where: short stacking energy: -253.241 Base-Backbone interact. energy: -0.108 local terms energy: -270.137089 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -71.170 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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -783.805290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.805290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.787534 (E_RNA) where: Base-Base interactions energy: -521.096 where: short stacking energy: -224.103 Base-Backbone interact. energy: -0.924 local terms energy: -263.767449 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -65.577 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -67.912 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -744.347481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.347481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.091594 (E_RNA) where: Base-Base interactions energy: -505.575 where: short stacking energy: -212.938 Base-Backbone interact. energy: -1.063 local terms energy: -238.454251 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -688.766748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.766748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.358263 (E_RNA) where: Base-Base interactions energy: -475.424 where: short stacking energy: -192.891 Base-Backbone interact. energy: -0.305 local terms energy: -213.628927 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -51.420 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -654.408671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.408671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.904947 (E_RNA) where: Base-Base interactions energy: -438.486 where: short stacking energy: -174.019 Base-Backbone interact. energy: -1.059 local terms energy: -215.360359 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -37.349 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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1046.286017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.286017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.385905 (E_RNA) where: Base-Base interactions energy: -735.054 where: short stacking energy: -309.290 Base-Backbone interact. energy: -2.198 local terms energy: -311.133799 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -60.666 flat angles C4'-P-C4' energy: -65.151 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -93.529 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1004.540291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.540291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.616108 (E_RNA) where: Base-Base interactions energy: -689.752 where: short stacking energy: -303.413 Base-Backbone interact. energy: -2.276 local terms energy: -312.588567 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -64.488 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -93.005 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -976.729671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.729671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.295471 (E_RNA) where: Base-Base interactions energy: -675.624 where: short stacking energy: -276.014 Base-Backbone interact. energy: -1.707 local terms energy: -301.964062 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -68.580 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -78.704 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -957.338301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.338301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.485675 (E_RNA) where: Base-Base interactions energy: -685.574 where: short stacking energy: -311.533 Base-Backbone interact. energy: -1.558 local terms energy: -272.353814 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -91.396 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -925.298200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.298200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.897151 (E_RNA) where: Base-Base interactions energy: -649.644 where: short stacking energy: -278.078 Base-Backbone interact. energy: -1.171 local terms energy: -276.082558 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -63.650 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -72.682 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: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -935.378047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.378047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.693457 (E_RNA) where: Base-Base interactions energy: -653.251 where: short stacking energy: -275.972 Base-Backbone interact. energy: -1.545 local terms energy: -280.896809 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -68.102 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -77.621 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -768.491819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.491819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.111455 (E_RNA) where: Base-Base interactions energy: -518.544 where: short stacking energy: -219.743 Base-Backbone interact. energy: -2.251 local terms energy: -249.316005 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -761.622932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.622932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.157944 (E_RNA) where: Base-Base interactions energy: -526.264 where: short stacking energy: -223.890 Base-Backbone interact. energy: -1.315 local terms energy: -234.578629 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -63.365 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: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -694.312282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.312282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.479876 (E_RNA) where: Base-Base interactions energy: -464.779 where: short stacking energy: -205.615 Base-Backbone interact. energy: -1.184 local terms energy: -229.517136 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -687.949869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.949869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.083929 (E_RNA) where: Base-Base interactions energy: -470.375 where: short stacking energy: -207.894 Base-Backbone interact. energy: -1.381 local terms energy: -217.327092 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -54.695 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: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1042.818493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.818493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.507216 (E_RNA) where: Base-Base interactions energy: -740.157 where: short stacking energy: -313.428 Base-Backbone interact. energy: -1.155 local terms energy: -304.195819 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -70.408 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -87.888 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1008.871516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.871516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.104931 (E_RNA) where: Base-Base interactions energy: -686.495 where: short stacking energy: -297.320 Base-Backbone interact. energy: -0.638 local terms energy: -321.971965 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -61.001 flat angles C4'-P-C4' energy: -66.550 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -91.908 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -973.293941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.293941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.082423 (E_RNA) where: Base-Base interactions energy: -693.921 where: short stacking energy: -299.508 Base-Backbone interact. energy: -1.558 local terms energy: -279.603444 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -63.450 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -80.268 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -957.994471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.994471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.537423 (E_RNA) where: Base-Base interactions energy: -661.015 where: short stacking energy: -278.952 Base-Backbone interact. energy: -1.152 local terms energy: -298.370057 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -88.014 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -915.899380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.899380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.606246 (E_RNA) where: Base-Base interactions energy: -653.098 where: short stacking energy: -269.552 Base-Backbone interact. energy: -1.178 local terms energy: -263.329897 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -940.221718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.221718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.739759 (E_RNA) where: Base-Base interactions energy: -650.603 where: short stacking energy: -270.389 Base-Backbone interact. energy: 0.037 local terms energy: -290.174064 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -81.733 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -794.316231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.316231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.700571 (E_RNA) where: Base-Base interactions energy: -545.164 where: short stacking energy: -235.320 Base-Backbone interact. energy: -0.441 local terms energy: -249.096426 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -68.776 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -763.376743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.376743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.177177 (E_RNA) where: Base-Base interactions energy: -507.287 where: short stacking energy: -224.289 Base-Backbone interact. energy: -1.707 local terms energy: -255.183021 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -63.379 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -684.815011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.815011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.157104 (E_RNA) where: Base-Base interactions energy: -495.854 where: short stacking energy: -182.267 Base-Backbone interact. energy: -0.675 local terms energy: -190.628517 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -667.895118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.895118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.144991 (E_RNA) where: Base-Base interactions energy: -444.984 where: short stacking energy: -178.177 Base-Backbone interact. energy: 0.363 local terms energy: -225.524240 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1047.529882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.529882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.631046 (E_RNA) where: Base-Base interactions energy: -741.422 where: short stacking energy: -311.548 Base-Backbone interact. energy: -0.424 local terms energy: -308.785150 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -92.680 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1000.040990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.040990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.272069 (E_RNA) where: Base-Base interactions energy: -693.942 where: short stacking energy: -299.708 Base-Backbone interact. energy: -1.162 local terms energy: -305.167760 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -69.254 flat angles P-C4'-P energy: -43.347 tors. eta vs tors. theta energy: -83.250 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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -960.868210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.868210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.298247 (E_RNA) where: Base-Base interactions energy: -671.776 where: short stacking energy: -280.330 Base-Backbone interact. energy: -1.851 local terms energy: -289.672182 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -81.819 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: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -945.358455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.358455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.682683 (E_RNA) where: Base-Base interactions energy: -674.173 where: short stacking energy: -282.715 Base-Backbone interact. energy: -0.522 local terms energy: -272.987109 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -86.567 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -923.004619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.004619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.005980 (E_RNA) where: Base-Base interactions energy: -632.891 where: short stacking energy: -263.798 Base-Backbone interact. energy: -1.485 local terms energy: -290.630023 where: bonds (distance) C4'-P energy: -57.455 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -77.602 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -930.443824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.443824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.122097 (E_RNA) where: Base-Base interactions energy: -631.413 where: short stacking energy: -271.569 Base-Backbone interact. energy: -1.226 local terms energy: -298.483186 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -77.341 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: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -772.837299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.837299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.682719 (E_RNA) where: Base-Base interactions energy: -514.517 where: short stacking energy: -235.450 Base-Backbone interact. energy: -0.560 local terms energy: -258.605435 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -67.228 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -67.635 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -740.243532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.243532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.588044 (E_RNA) where: Base-Base interactions energy: -508.555 where: short stacking energy: -201.549 Base-Backbone interact. energy: 1.045 local terms energy: -233.078686 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -732.783912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.783912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.720133 (E_RNA) where: Base-Base interactions energy: -514.388 where: short stacking energy: -212.095 Base-Backbone interact. energy: -4.136 local terms energy: -215.196937 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -52.368 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: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -644.213730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.213730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.881184 (E_RNA) where: Base-Base interactions energy: -425.422 where: short stacking energy: -173.735 Base-Backbone interact. energy: -1.956 local terms energy: -222.503353 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 5.667 (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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1050.010740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.010740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.213039 (E_RNA) where: Base-Base interactions energy: -729.568 where: short stacking energy: -315.047 Base-Backbone interact. energy: -1.476 local terms energy: -321.168444 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -61.885 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -90.687 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -998.033720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.033720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.299205 (E_RNA) where: Base-Base interactions energy: -698.437 where: short stacking energy: -305.248 Base-Backbone interact. energy: -0.551 local terms energy: -299.311052 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -43.002 tors. eta vs tors. theta energy: -88.558 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: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -978.827877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.827877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.881800 (E_RNA) where: Base-Base interactions energy: -688.388 where: short stacking energy: -289.723 Base-Backbone interact. energy: -0.986 local terms energy: -291.507474 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -63.179 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -84.793 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -935.009873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.009873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.988063 (E_RNA) where: Base-Base interactions energy: -639.876 where: short stacking energy: -278.481 Base-Backbone interact. energy: -0.670 local terms energy: -297.442351 where: bonds (distance) C4'-P energy: -56.391 bonds (distance) P-C4' energy: -56.391 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -79.098 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -948.962196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.962196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.231587 (E_RNA) where: Base-Base interactions energy: -659.468 where: short stacking energy: -282.145 Base-Backbone interact. energy: -1.475 local terms energy: -288.288680 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -84.095 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -922.826660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.826660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.651079 (E_RNA) where: Base-Base interactions energy: -646.950 where: short stacking energy: -281.377 Base-Backbone interact. energy: -0.642 local terms energy: -277.059835 where: bonds (distance) C4'-P energy: -56.308 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -74.922 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -804.439599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.439599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.725737 (E_RNA) where: Base-Base interactions energy: -551.384 where: short stacking energy: -247.285 Base-Backbone interact. energy: -2.570 local terms energy: -250.771757 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -65.528 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -704.389341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.389341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.155284 (E_RNA) where: Base-Base interactions energy: -495.910 where: short stacking energy: -204.656 Base-Backbone interact. energy: -1.348 local terms energy: -207.897486 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -55.850 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -43.786 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: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -753.091136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.091136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.569386 (E_RNA) where: Base-Base interactions energy: -495.992 where: short stacking energy: -223.612 Base-Backbone interact. energy: -0.550 local terms energy: -257.026512 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -68.586 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -616.431683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.431683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.647152 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -191.366 Base-Backbone interact. energy: -0.464 local terms energy: -182.861518 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1051.786764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.786764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.088449 (E_RNA) where: Base-Base interactions energy: -730.754 where: short stacking energy: -306.015 Base-Backbone interact. energy: -1.656 local terms energy: -321.678492 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -71.099 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -93.229 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1001.538300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.538300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.463597 (E_RNA) where: Base-Base interactions energy: -693.661 where: short stacking energy: -293.299 Base-Backbone interact. energy: -1.085 local terms energy: -308.717642 where: bonds (distance) C4'-P energy: -58.125 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -67.800 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -88.394 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -970.477474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.477474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.184163 (E_RNA) where: Base-Base interactions energy: -668.290 where: short stacking energy: -280.284 Base-Backbone interact. energy: -1.389 local terms energy: -301.505045 where: bonds (distance) C4'-P energy: -58.612 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -84.559 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -949.810290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.810290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.775628 (E_RNA) where: Base-Base interactions energy: -663.292 where: short stacking energy: -284.632 Base-Backbone interact. energy: -3.235 local terms energy: -285.249130 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -63.315 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -85.168 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -951.929241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.929241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.111762 (E_RNA) where: Base-Base interactions energy: -657.768 where: short stacking energy: -282.260 Base-Backbone interact. energy: -2.234 local terms energy: -293.109385 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -60.308 flat angles C4'-P-C4' energy: -65.341 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -82.433 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -819.703241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.703241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.793406 (E_RNA) where: Base-Base interactions energy: -547.572 where: short stacking energy: -244.911 Base-Backbone interact. energy: -1.348 local terms energy: -271.873326 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -68.855 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: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -894.234189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.234189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.634968 (E_RNA) where: Base-Base interactions energy: -614.444 where: short stacking energy: -255.787 Base-Backbone interact. energy: -1.026 local terms energy: -281.164689 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -82.633 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -737.558261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.558261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.242831 (E_RNA) where: Base-Base interactions energy: -495.298 where: short stacking energy: -206.939 Base-Backbone interact. energy: -1.065 local terms energy: -242.879315 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -668.958624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.958624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.486468 (E_RNA) where: Base-Base interactions energy: -441.710 where: short stacking energy: -172.905 Base-Backbone interact. energy: 0.140 local terms energy: -228.916430 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -632.560380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.560380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.628123 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -190.789 Base-Backbone interact. energy: 5.055 local terms energy: -217.117183 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1048.499643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.499643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.672961 (E_RNA) where: Base-Base interactions energy: -724.904 where: short stacking energy: -303.900 Base-Backbone interact. energy: -1.238 local terms energy: -324.531266 where: bonds (distance) C4'-P energy: -60.945 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -68.063 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -84.206 Dist. restrs. and SS energy: 2.173 (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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -993.693137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.693137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.392351 (E_RNA) where: Base-Base interactions energy: -701.951 where: short stacking energy: -302.498 Base-Backbone interact. energy: -0.512 local terms energy: -292.929780 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -64.003 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -77.636 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -966.391608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.391608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.598286 (E_RNA) where: Base-Base interactions energy: -681.094 where: short stacking energy: -279.878 Base-Backbone interact. energy: -0.651 local terms energy: -289.853572 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -64.099 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -75.638 Dist. restrs. and SS energy: 5.207 (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: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -950.826812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.826812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.989320 (E_RNA) where: Base-Base interactions energy: -661.942 where: short stacking energy: -280.493 Base-Backbone interact. energy: -0.202 local terms energy: -292.845504 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -43.762 tors. eta vs tors. theta energy: -82.971 Dist. restrs. and SS energy: 4.163 (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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -938.259335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.259335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.661778 (E_RNA) where: Base-Base interactions energy: -670.301 where: short stacking energy: -279.635 Base-Backbone interact. energy: -1.710 local terms energy: -266.650608 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -82.358 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -831.530690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.530690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.248936 (E_RNA) where: Base-Base interactions energy: -559.101 where: short stacking energy: -236.737 Base-Backbone interact. energy: -0.546 local terms energy: -272.602217 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -75.809 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: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -902.620245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.620245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.833177 (E_RNA) where: Base-Base interactions energy: -639.476 where: short stacking energy: -273.384 Base-Backbone interact. energy: 0.226 local terms energy: -265.583098 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -81.062 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -752.899618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.899618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.131158 (E_RNA) where: Base-Base interactions energy: -507.222 where: short stacking energy: -217.386 Base-Backbone interact. energy: 2.261 local terms energy: -248.170645 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -656.908303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.908303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.470191 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -183.513 Base-Backbone interact. energy: -2.618 local terms energy: -218.410835 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -641.910450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.910450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.596763 (E_RNA) where: Base-Base interactions energy: -447.657 where: short stacking energy: -183.145 Base-Backbone interact. energy: 1.365 local terms energy: -196.304601 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1047.920679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.920679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.172722 (E_RNA) where: Base-Base interactions energy: -735.090 where: short stacking energy: -318.457 Base-Backbone interact. energy: -1.902 local terms energy: -312.180671 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -62.676 flat angles C4'-P-C4' energy: -67.670 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -92.155 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1002.438969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.438969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.157312 (E_RNA) where: Base-Base interactions energy: -701.925 where: short stacking energy: -296.807 Base-Backbone interact. energy: -0.726 local terms energy: -301.506612 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -66.676 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -84.849 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. 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: -974.744362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.744362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.343476 (E_RNA) where: Base-Base interactions energy: -680.670 where: short stacking energy: -291.566 Base-Backbone interact. energy: 0.529 local terms energy: -296.201698 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -69.110 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -80.454 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: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -944.194830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.194830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.384985 (E_RNA) where: Base-Base interactions energy: -669.150 where: short stacking energy: -271.540 Base-Backbone interact. energy: -0.893 local terms energy: -276.342246 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -67.252 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -76.606 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -924.827404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.827404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.689580 (E_RNA) where: Base-Base interactions energy: -636.168 where: short stacking energy: -274.026 Base-Backbone interact. energy: -0.121 local terms energy: -295.400349 where: bonds (distance) C4'-P energy: -53.068 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -83.128 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -900.446165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.446165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.115326 (E_RNA) where: Base-Base interactions energy: -648.484 where: short stacking energy: -258.231 Base-Backbone interact. energy: 0.011 local terms energy: -253.642875 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -71.065 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -778.508720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.508720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.803714 (E_RNA) where: Base-Base interactions energy: -520.197 where: short stacking energy: -217.350 Base-Backbone interact. energy: -0.959 local terms energy: -259.647679 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -694.988628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.988628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.348352 (E_RNA) where: Base-Base interactions energy: -471.163 where: short stacking energy: -211.508 Base-Backbone interact. energy: 1.654 local terms energy: -233.839202 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -721.080038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.080038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.847965 (E_RNA) where: Base-Base interactions energy: -476.715 where: short stacking energy: -205.822 Base-Backbone interact. energy: -0.849 local terms energy: -244.283655 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -690.238421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.238421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.166009 (E_RNA) where: Base-Base interactions energy: -464.604 where: short stacking energy: -194.201 Base-Backbone interact. energy: 6.982 local terms energy: -235.544674 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1046.060237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.060237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.454526 (E_RNA) where: Base-Base interactions energy: -731.861 where: short stacking energy: -320.555 Base-Backbone interact. energy: 0.557 local terms energy: -317.150027 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -62.471 flat angles C4'-P-C4' energy: -68.566 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -89.936 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -996.448395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.448395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.781406 (E_RNA) where: Base-Base interactions energy: -693.037 where: short stacking energy: -287.925 Base-Backbone interact. energy: -0.179 local terms energy: -305.565206 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -76.173 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -974.479763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.479763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.632768 (E_RNA) where: Base-Base interactions energy: -692.866 where: short stacking energy: -292.547 Base-Backbone interact. energy: 0.022 local terms energy: -284.788738 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -85.026 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -960.925342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.925342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.142890 (E_RNA) where: Base-Base interactions energy: -673.134 where: short stacking energy: -293.928 Base-Backbone interact. energy: -2.288 local terms energy: -287.721177 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -82.906 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -914.022138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.022138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.622560 (E_RNA) where: Base-Base interactions energy: -636.484 where: short stacking energy: -260.240 Base-Backbone interact. energy: -2.826 local terms energy: -276.311740 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -78.421 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: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -906.225836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.225836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.178834 (E_RNA) where: Base-Base interactions energy: -634.453 where: short stacking energy: -284.539 Base-Backbone interact. energy: -1.245 local terms energy: -276.480727 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -59.348 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -84.487 Dist. restrs. and SS energy: 5.953 (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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -773.591666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.591666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.761559 (E_RNA) where: Base-Base interactions energy: -525.440 where: short stacking energy: -234.038 Base-Backbone interact. energy: 0.164 local terms energy: -248.485629 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -61.264 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -705.033374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.033374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.693610 (E_RNA) where: Base-Base interactions energy: -488.563 where: short stacking energy: -215.825 Base-Backbone interact. energy: -0.040 local terms energy: -219.090588 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -49.527 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: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -745.130019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.130019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.686595 (E_RNA) where: Base-Base interactions energy: -497.220 where: short stacking energy: -211.023 Base-Backbone interact. energy: -0.755 local terms energy: -247.711291 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -58.441 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -685.522654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.522654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.105958 (E_RNA) where: Base-Base interactions energy: -474.201 where: short stacking energy: -194.031 Base-Backbone interact. energy: 1.744 local terms energy: -215.648478 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1035.891217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.891217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.127958 (E_RNA) where: Base-Base interactions energy: -739.610 where: short stacking energy: -312.307 Base-Backbone interact. energy: -2.846 local terms energy: -295.672327 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -85.814 Dist. restrs. and SS energy: 2.237 (S_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: 231 Temperature: 0.950000 Total energy: -1000.690746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.690746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.454757 (E_RNA) where: Base-Base interactions energy: -690.305 where: short stacking energy: -290.660 Base-Backbone interact. energy: 0.133 local terms energy: -312.282736 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -63.385 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -88.533 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -975.825412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.825412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.499593 (E_RNA) where: Base-Base interactions energy: -670.842 where: short stacking energy: -293.024 Base-Backbone interact. energy: -0.928 local terms energy: -305.729573 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -65.223 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -87.534 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -958.319095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.319095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.273021 (E_RNA) where: Base-Base interactions energy: -670.004 where: short stacking energy: -285.752 Base-Backbone interact. energy: -2.596 local terms energy: -288.672713 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -62.566 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -85.537 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -915.813698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.813698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.886435 (E_RNA) where: Base-Base interactions energy: -645.119 where: short stacking energy: -272.042 Base-Backbone interact. energy: -3.135 local terms energy: -268.632674 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -888.497969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.497969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.461999 (E_RNA) where: Base-Base interactions energy: -623.739 where: short stacking energy: -254.156 Base-Backbone interact. energy: -0.322 local terms energy: -266.400608 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -48.229 tors. eta vs tors. theta energy: -78.977 Dist. restrs. and SS energy: 1.964 (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: 231 Temperature: 1.200000 Total energy: -768.731295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.731295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.100363 (E_RNA) where: Base-Base interactions energy: -505.990 where: short stacking energy: -220.635 Base-Backbone interact. energy: -0.658 local terms energy: -262.453140 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -739.552127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.552127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.781788 (E_RNA) where: Base-Base interactions energy: -496.651 where: short stacking energy: -209.320 Base-Backbone interact. energy: -0.059 local terms energy: -244.071659 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -57.394 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -693.319351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.319351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.132135 (E_RNA) where: Base-Base interactions energy: -471.272 where: short stacking energy: -195.491 Base-Backbone interact. energy: 1.066 local terms energy: -225.926031 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -687.616519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.616519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.779975 (E_RNA) where: Base-Base interactions energy: -447.088 where: short stacking energy: -189.834 Base-Backbone interact. energy: -0.225 local terms energy: -241.467681 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -61.853 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1025.426622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.426622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.712201 (E_RNA) where: Base-Base interactions energy: -719.332 where: short stacking energy: -308.649 Base-Backbone interact. energy: -1.300 local terms energy: -307.080086 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -64.860 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -93.883 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: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -992.787839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.787839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.359632 (E_RNA) where: Base-Base interactions energy: -696.734 where: short stacking energy: -297.475 Base-Backbone interact. energy: -1.129 local terms energy: -296.495921 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -85.280 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -983.229784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.229784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.353060 (E_RNA) where: Base-Base interactions energy: -695.276 where: short stacking energy: -293.517 Base-Backbone interact. energy: -0.813 local terms energy: -289.264328 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -90.622 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -934.157617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.157617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.734725 (E_RNA) where: Base-Base interactions energy: -646.406 where: short stacking energy: -275.919 Base-Backbone interact. energy: -0.800 local terms energy: -289.528582 where: bonds (distance) C4'-P energy: -61.552 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -76.009 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -927.977767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.977767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.686311 (E_RNA) where: Base-Base interactions energy: -663.801 where: short stacking energy: -275.738 Base-Backbone interact. energy: 1.914 local terms energy: -270.798939 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -66.744 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -78.021 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -916.290639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.290639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.177463 (E_RNA) where: Base-Base interactions energy: -646.698 where: short stacking energy: -277.468 Base-Backbone interact. energy: -1.464 local terms energy: -271.014722 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -81.222 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -785.985975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.985975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.824424 (E_RNA) where: Base-Base interactions energy: -521.002 where: short stacking energy: -228.912 Base-Backbone interact. energy: 0.937 local terms energy: -266.760341 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -67.693 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -735.662982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.662982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.151383 (E_RNA) where: Base-Base interactions energy: -493.253 where: short stacking energy: -212.252 Base-Backbone interact. energy: 0.804 local terms energy: -243.702408 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -52.282 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -701.537739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.537739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.422767 (E_RNA) where: Base-Base interactions energy: -478.731 where: short stacking energy: -203.354 Base-Backbone interact. energy: 0.089 local terms energy: -225.780360 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 2.885 (S_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: 232 Temperature: 1.350000 Total energy: -670.022404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.022404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.535843 (E_RNA) where: Base-Base interactions energy: -450.768 where: short stacking energy: -190.247 Base-Backbone interact. energy: -1.186 local terms energy: -219.582515 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -58.255 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1058.470289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.470289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.529413 (E_RNA) where: Base-Base interactions energy: -735.267 where: short stacking energy: -319.290 Base-Backbone interact. energy: -2.477 local terms energy: -322.785603 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -68.777 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -92.383 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -991.476002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.476002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.744056 (E_RNA) where: Base-Base interactions energy: -698.742 where: short stacking energy: -293.815 Base-Backbone interact. energy: -1.323 local terms energy: -293.679777 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -67.774 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -81.734 Dist. restrs. and SS energy: 2.268 (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: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -968.380440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.380440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.335619 (E_RNA) where: Base-Base interactions energy: -670.650 where: short stacking energy: -289.160 Base-Backbone interact. energy: -0.433 local terms energy: -301.252607 where: bonds (distance) C4'-P energy: -62.552 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -86.528 Dist. restrs. and SS energy: 3.955 (S_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: 233 Temperature: 1.050000 Total energy: -915.919378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.919378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.891429 (E_RNA) where: Base-Base interactions energy: -657.317 where: short stacking energy: -268.828 Base-Backbone interact. energy: 0.585 local terms energy: -264.159249 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -75.930 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -931.133870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.133870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.638909 (E_RNA) where: Base-Base interactions energy: -637.611 where: short stacking energy: -260.209 Base-Backbone interact. energy: -3.360 local terms energy: -291.667686 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -63.888 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -79.405 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -918.284580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.284580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.576006 (E_RNA) where: Base-Base interactions energy: -655.018 where: short stacking energy: -267.897 Base-Backbone interact. energy: -0.923 local terms energy: -264.634502 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -72.333 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -771.399864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.399864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.260783 (E_RNA) where: Base-Base interactions energy: -510.517 where: short stacking energy: -223.286 Base-Backbone interact. energy: -0.987 local terms energy: -260.756067 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -61.809 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: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -725.225996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.225996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.778924 (E_RNA) where: Base-Base interactions energy: -506.155 where: short stacking energy: -218.194 Base-Backbone interact. energy: 3.301 local terms energy: -222.924661 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -51.174 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: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -745.046827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.046827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.906877 (E_RNA) where: Base-Base interactions energy: -502.740 where: short stacking energy: -203.015 Base-Backbone interact. energy: 0.489 local terms energy: -243.655140 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -55.767 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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -636.693275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.693275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.378236 (E_RNA) where: Base-Base interactions energy: -438.252 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.956 local terms energy: -198.169890 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -38.079 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1020.228364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.228364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.271998 (E_RNA) where: Base-Base interactions energy: -702.982 where: short stacking energy: -294.252 Base-Backbone interact. energy: -3.859 local terms energy: -315.431686 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -65.463 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -83.864 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1012.952389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.952389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.929164 (E_RNA) where: Base-Base interactions energy: -713.030 where: short stacking energy: -298.851 Base-Backbone interact. energy: -1.852 local terms energy: -300.047252 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -64.970 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -81.979 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -952.168704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.168704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.294751 (E_RNA) where: Base-Base interactions energy: -665.954 where: short stacking energy: -280.481 Base-Backbone interact. energy: -1.525 local terms energy: -289.815434 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -79.948 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -920.762341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.762341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.171078 (E_RNA) where: Base-Base interactions energy: -646.684 where: short stacking energy: -268.100 Base-Backbone interact. energy: -0.121 local terms energy: -282.366161 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -77.840 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -919.780485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.780485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.164729 (E_RNA) where: Base-Base interactions energy: -656.326 where: short stacking energy: -280.761 Base-Backbone interact. energy: 0.664 local terms energy: -265.502845 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -61.128 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -78.467 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -905.057317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.057317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.806878 (E_RNA) where: Base-Base interactions energy: -621.965 where: short stacking energy: -270.268 Base-Backbone interact. energy: -0.205 local terms energy: -286.636937 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -76.364 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -808.023620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.023620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.657993 (E_RNA) where: Base-Base interactions energy: -562.329 where: short stacking energy: -232.749 Base-Backbone interact. energy: -1.146 local terms energy: -245.183150 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -64.717 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -722.537734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.537734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.247570 (E_RNA) where: Base-Base interactions energy: -481.947 where: short stacking energy: -216.037 Base-Backbone interact. energy: -0.464 local terms energy: -240.835989 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -53.883 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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -647.932562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.932562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.038082 (E_RNA) where: Base-Base interactions energy: -447.891 where: short stacking energy: -179.422 Base-Backbone interact. energy: -0.531 local terms energy: -201.615939 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -689.890967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.890967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.525403 (E_RNA) where: Base-Base interactions energy: -471.310 where: short stacking energy: -188.083 Base-Backbone interact. energy: -1.866 local terms energy: -217.349096 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -53.367 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1028.244387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.244387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.573248 (E_RNA) where: Base-Base interactions energy: -709.123 where: short stacking energy: -308.502 Base-Backbone interact. energy: -1.021 local terms energy: -320.429406 where: bonds (distance) C4'-P energy: -61.169 bonds (distance) P-C4' energy: -64.683 flat angles C4'-P-C4' energy: -63.827 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -85.953 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1009.840009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.840009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.619230 (E_RNA) where: Base-Base interactions energy: -720.731 where: short stacking energy: -309.966 Base-Backbone interact. energy: 0.195 local terms energy: -291.083700 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -64.269 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -86.734 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -957.036932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.036932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.260540 (E_RNA) where: Base-Base interactions energy: -664.939 where: short stacking energy: -269.581 Base-Backbone interact. energy: -0.751 local terms energy: -295.571334 where: bonds (distance) C4'-P energy: -60.507 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -62.406 flat angles P-C4'-P energy: -44.143 tors. eta vs tors. theta energy: -76.875 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -951.316001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.316001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.414488 (E_RNA) where: Base-Base interactions energy: -667.099 where: short stacking energy: -287.917 Base-Backbone interact. energy: -1.933 local terms energy: -284.381761 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -82.858 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -909.119148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.119148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.191939 (E_RNA) where: Base-Base interactions energy: -643.531 where: short stacking energy: -263.600 Base-Backbone interact. energy: 2.562 local terms energy: -275.222575 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -61.378 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -71.063 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -928.118779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.118779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.252388 (E_RNA) where: Base-Base interactions energy: -654.316 where: short stacking energy: -277.286 Base-Backbone interact. energy: -0.604 local terms energy: -274.332195 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -60.248 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -78.270 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: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -778.286822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.286822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.357113 (E_RNA) where: Base-Base interactions energy: -534.464 where: short stacking energy: -228.723 Base-Backbone interact. energy: 0.262 local terms energy: -247.155287 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -722.411121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.411121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.295527 (E_RNA) where: Base-Base interactions energy: -483.603 where: short stacking energy: -204.083 Base-Backbone interact. energy: -1.213 local terms energy: -239.479373 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -61.031 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -685.247608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.247608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.058431 (E_RNA) where: Base-Base interactions energy: -492.055 where: short stacking energy: -194.335 Base-Backbone interact. energy: -2.748 local terms energy: -191.256204 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -43.645 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: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -687.846800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.846800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.525585 (E_RNA) where: Base-Base interactions energy: -457.359 where: short stacking energy: -204.783 Base-Backbone interact. energy: -2.193 local terms energy: -228.973875 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1033.638611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.638611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.764318 (E_RNA) where: Base-Base interactions energy: -718.279 where: short stacking energy: -302.629 Base-Backbone interact. energy: 1.663 local terms energy: -319.148367 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -63.341 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -48.962 tors. eta vs tors. theta energy: -86.889 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1024.804228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.804228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.072181 (E_RNA) where: Base-Base interactions energy: -710.549 where: short stacking energy: -304.480 Base-Backbone interact. energy: -0.614 local terms energy: -314.908899 where: bonds (distance) C4'-P energy: -62.396 bonds (distance) P-C4' energy: -64.561 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -89.367 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -966.205668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.205668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.290821 (E_RNA) where: Base-Base interactions energy: -691.893 where: short stacking energy: -279.669 Base-Backbone interact. energy: 0.596 local terms energy: -278.994437 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -63.972 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -76.107 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -942.127615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.127615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.103348 (E_RNA) where: Base-Base interactions energy: -643.763 where: short stacking energy: -273.370 Base-Backbone interact. energy: -0.946 local terms energy: -299.394755 where: bonds (distance) C4'-P energy: -55.697 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -48.669 tors. eta vs tors. theta energy: -78.201 Dist. restrs. and SS energy: 1.976 (S_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: 236 Temperature: 1.100000 Total energy: -943.613667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.613667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.246730 (E_RNA) where: Base-Base interactions energy: -664.400 where: short stacking energy: -287.217 Base-Backbone interact. energy: -1.989 local terms energy: -278.858311 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -67.768 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -85.532 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -893.443096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.443096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.402368 (E_RNA) where: Base-Base interactions energy: -619.527 where: short stacking energy: -254.394 Base-Backbone interact. energy: -0.810 local terms energy: -280.065319 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -74.263 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -761.211496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.211496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.910792 (E_RNA) where: Base-Base interactions energy: -516.151 where: short stacking energy: -224.015 Base-Backbone interact. energy: -0.373 local terms energy: -245.386725 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -60.192 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: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -730.869895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.869895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.957441 (E_RNA) where: Base-Base interactions energy: -492.854 where: short stacking energy: -221.344 Base-Backbone interact. energy: 0.905 local terms energy: -240.008145 where: bonds (distance) C4'-P energy: -58.222 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -697.016470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.016470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.990508 (E_RNA) where: Base-Base interactions energy: -459.160 where: short stacking energy: -200.235 Base-Backbone interact. energy: -0.294 local terms energy: -239.536708 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -670.183480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.183480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.042625 (E_RNA) where: Base-Base interactions energy: -461.133 where: short stacking energy: -185.499 Base-Backbone interact. energy: 1.792 local terms energy: -211.701102 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -48.054 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: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1034.143233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.143233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.069709 (E_RNA) where: Base-Base interactions energy: -732.571 where: short stacking energy: -314.962 Base-Backbone interact. energy: -1.496 local terms energy: -302.002259 where: bonds (distance) C4'-P energy: -59.335 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -94.231 Dist. restrs. and SS energy: 1.926 (S_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: 237 Temperature: 0.950000 Total energy: -1005.473960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.473960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.797765 (E_RNA) where: Base-Base interactions energy: -703.570 where: short stacking energy: -304.349 Base-Backbone interact. energy: 0.051 local terms energy: -304.279152 where: bonds (distance) C4'-P energy: -61.914 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -88.599 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -971.475172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.475172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.260293 (E_RNA) where: Base-Base interactions energy: -670.618 where: short stacking energy: -282.787 Base-Backbone interact. energy: -1.611 local terms energy: -304.031483 where: bonds (distance) C4'-P energy: -58.563 bonds (distance) P-C4' energy: -64.748 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -80.091 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -949.326266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.326266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.156633 (E_RNA) where: Base-Base interactions energy: -673.329 where: short stacking energy: -273.070 Base-Backbone interact. energy: 2.149 local terms energy: -279.977063 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -59.560 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -79.358 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -915.956592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.956592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.898901 (E_RNA) where: Base-Base interactions energy: -624.269 where: short stacking energy: -257.836 Base-Backbone interact. energy: -2.877 local terms energy: -290.752657 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -65.998 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -76.571 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -897.832718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.832718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.554333 (E_RNA) where: Base-Base interactions energy: -634.987 where: short stacking energy: -255.758 Base-Backbone interact. energy: -1.895 local terms energy: -266.672639 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -79.778 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -767.921128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.921128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.435667 (E_RNA) where: Base-Base interactions energy: -510.319 where: short stacking energy: -230.580 Base-Backbone interact. energy: -0.852 local terms energy: -257.264307 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -65.903 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -749.755018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.755018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.355254 (E_RNA) where: Base-Base interactions energy: -500.612 where: short stacking energy: -234.142 Base-Backbone interact. energy: -0.047 local terms energy: -249.695853 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -63.956 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -739.376480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.376480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.342992 (E_RNA) where: Base-Base interactions energy: -487.716 where: short stacking energy: -208.603 Base-Backbone interact. energy: -1.646 local terms energy: -252.980558 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -623.052221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.052221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.152453 (E_RNA) where: Base-Base interactions energy: -443.988 where: short stacking energy: -175.890 Base-Backbone interact. energy: -1.504 local terms energy: -187.660397 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 10.100 (S_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: 238 Temperature: 0.900000 Total energy: -1037.226706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.226706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.874213 (E_RNA) where: Base-Base interactions energy: -722.593 where: short stacking energy: -318.304 Base-Backbone interact. energy: -0.727 local terms energy: -315.554305 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -67.431 flat angles P-C4'-P energy: -47.686 tors. eta vs tors. theta energy: -94.261 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1007.344579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.344579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.866663 (E_RNA) where: Base-Base interactions energy: -707.122 where: short stacking energy: -290.821 Base-Backbone interact. energy: -0.199 local terms energy: -301.545616 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -86.711 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -976.930427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.930427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.404501 (E_RNA) where: Base-Base interactions energy: -699.808 where: short stacking energy: -297.612 Base-Backbone interact. energy: -1.683 local terms energy: -279.913545 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -81.030 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -930.871767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.871767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.295907 (E_RNA) where: Base-Base interactions energy: -643.665 where: short stacking energy: -281.798 Base-Backbone interact. energy: -0.704 local terms energy: -287.927126 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -67.185 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -78.984 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -917.538922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.538922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.424326 (E_RNA) where: Base-Base interactions energy: -645.558 where: short stacking energy: -270.137 Base-Backbone interact. energy: -1.049 local terms energy: -272.816887 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -73.145 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -889.400148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.400148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.854552 (E_RNA) where: Base-Base interactions energy: -617.232 where: short stacking energy: -270.490 Base-Backbone interact. energy: -1.837 local terms energy: -272.785472 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -75.948 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -784.404084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.404084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.291310 (E_RNA) where: Base-Base interactions energy: -541.590 where: short stacking energy: -224.932 Base-Backbone interact. energy: -1.732 local terms energy: -241.969172 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -727.876365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.876365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.454770 (E_RNA) where: Base-Base interactions energy: -475.516 where: short stacking energy: -191.852 Base-Backbone interact. energy: -1.199 local terms energy: -251.739896 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -713.924869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.924869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.357296 (E_RNA) where: Base-Base interactions energy: -474.523 where: short stacking energy: -195.499 Base-Backbone interact. energy: 0.852 local terms energy: -240.686405 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.819 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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -671.229520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.229520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.951099 (E_RNA) where: Base-Base interactions energy: -452.618 where: short stacking energy: -195.390 Base-Backbone interact. energy: -1.553 local terms energy: -217.780235 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1022.635130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.635130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.101924 (E_RNA) where: Base-Base interactions energy: -723.569 where: short stacking energy: -307.423 Base-Backbone interact. energy: -1.487 local terms energy: -300.045978 where: bonds (distance) C4'-P energy: -56.966 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -63.819 flat angles P-C4'-P energy: -49.305 tors. eta vs tors. theta energy: -86.920 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1009.690620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.690620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.526024 (E_RNA) where: Base-Base interactions energy: -717.199 where: short stacking energy: -310.235 Base-Backbone interact. energy: -1.310 local terms energy: -293.017279 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -47.133 tors. eta vs tors. theta energy: -89.591 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -982.166230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.166230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.060920 (E_RNA) where: Base-Base interactions energy: -702.960 where: short stacking energy: -294.675 Base-Backbone interact. energy: 1.168 local terms energy: -287.268715 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -83.727 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -929.274877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.274877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.166532 (E_RNA) where: Base-Base interactions energy: -646.193 where: short stacking energy: -272.233 Base-Backbone interact. energy: -1.026 local terms energy: -285.946721 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -65.289 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -910.859803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.859803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.391794 (E_RNA) where: Base-Base interactions energy: -623.830 where: short stacking energy: -264.509 Base-Backbone interact. energy: -0.990 local terms energy: -287.572122 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -78.858 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -891.759570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.759570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.978637 (E_RNA) where: Base-Base interactions energy: -622.008 where: short stacking energy: -257.120 Base-Backbone interact. energy: -2.757 local terms energy: -267.213182 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -77.226 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -838.903279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.903279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.451419 (E_RNA) where: Base-Base interactions energy: -586.975 where: short stacking energy: -233.950 Base-Backbone interact. energy: -0.813 local terms energy: -251.663580 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -62.763 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -750.118167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.118167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.631737 (E_RNA) where: Base-Base interactions energy: -517.940 where: short stacking energy: -220.799 Base-Backbone interact. energy: 0.125 local terms energy: -232.816904 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -58.387 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: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -716.296261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.296261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.464630 (E_RNA) where: Base-Base interactions energy: -493.446 where: short stacking energy: -212.918 Base-Backbone interact. energy: -0.825 local terms energy: -223.192994 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -56.223 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -654.165196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.165196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.541743 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -182.595 Base-Backbone interact. energy: -0.740 local terms energy: -212.220168 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1030.969581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.969581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.795870 (E_RNA) where: Base-Base interactions energy: -720.289 where: short stacking energy: -297.684 Base-Backbone interact. energy: -0.398 local terms energy: -315.109616 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -84.868 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1021.822714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.822714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.928985 (E_RNA) where: Base-Base interactions energy: -717.525 where: short stacking energy: -301.377 Base-Backbone interact. energy: -0.154 local terms energy: -306.249498 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -93.228 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -970.588251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.588251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.412774 (E_RNA) where: Base-Base interactions energy: -680.687 where: short stacking energy: -280.831 Base-Backbone interact. energy: 0.369 local terms energy: -292.095251 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -60.885 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -73.288 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -947.669297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.669297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.710544 (E_RNA) where: Base-Base interactions energy: -665.980 where: short stacking energy: -276.177 Base-Backbone interact. energy: 0.683 local terms energy: -284.413390 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -78.033 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -943.269830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.269830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.839411 (E_RNA) where: Base-Base interactions energy: -652.542 where: short stacking energy: -283.969 Base-Backbone interact. energy: -1.070 local terms energy: -291.227787 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -61.902 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -85.060 Dist. restrs. and SS energy: 1.570 (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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -883.799791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.799791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.067827 (E_RNA) where: Base-Base interactions energy: -614.198 where: short stacking energy: -250.944 Base-Backbone interact. energy: -1.684 local terms energy: -269.185680 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -858.267673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.267673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.103640 (E_RNA) where: Base-Base interactions energy: -591.472 where: short stacking energy: -235.458 Base-Backbone interact. energy: -2.058 local terms energy: -265.574025 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -63.673 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: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -747.916026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.916026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.429112 (E_RNA) where: Base-Base interactions energy: -517.936 where: short stacking energy: -211.089 Base-Backbone interact. energy: -1.377 local terms energy: -229.116300 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -52.566 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: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -689.420415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.420415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.483134 (E_RNA) where: Base-Base interactions energy: -476.201 where: short stacking energy: -209.107 Base-Backbone interact. energy: 7.887 local terms energy: -222.169357 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -663.704342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.704342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.312615 (E_RNA) where: Base-Base interactions energy: -460.609 where: short stacking energy: -192.244 Base-Backbone interact. energy: -1.311 local terms energy: -204.392853 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1034.278333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.278333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.708901 (E_RNA) where: Base-Base interactions energy: -724.251 where: short stacking energy: -303.966 Base-Backbone interact. energy: -1.195 local terms energy: -313.262639 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -67.799 flat angles P-C4'-P energy: -50.172 tors. eta vs tors. theta energy: -85.716 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1015.434338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.434338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.455948 (E_RNA) where: Base-Base interactions energy: -702.258 where: short stacking energy: -304.558 Base-Backbone interact. energy: -1.135 local terms energy: -315.062966 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -68.240 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -92.221 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -989.615341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.615341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.218360 (E_RNA) where: Base-Base interactions energy: -696.218 where: short stacking energy: -297.056 Base-Backbone interact. energy: -0.315 local terms energy: -294.685332 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -81.718 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -970.117063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.117063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.981800 (E_RNA) where: Base-Base interactions energy: -673.746 where: short stacking energy: -294.035 Base-Backbone interact. energy: -1.799 local terms energy: -296.436968 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -92.093 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -933.669964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.669964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.265101 (E_RNA) where: Base-Base interactions energy: -677.329 where: short stacking energy: -280.145 Base-Backbone interact. energy: 0.350 local terms energy: -258.286292 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -80.827 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -888.192429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.192429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.788898 (E_RNA) where: Base-Base interactions energy: -624.052 where: short stacking energy: -260.765 Base-Backbone interact. energy: 2.757 local terms energy: -267.494195 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -853.530763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.530763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.399265 (E_RNA) where: Base-Base interactions energy: -593.912 where: short stacking energy: -240.486 Base-Backbone interact. energy: 2.932 local terms energy: -264.418981 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -749.043764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.043764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.385787 (E_RNA) where: Base-Base interactions energy: -512.258 where: short stacking energy: -226.727 Base-Backbone interact. energy: -0.191 local terms energy: -236.936564 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -53.153 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: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -696.322201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.322201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.306195 (E_RNA) where: Base-Base interactions energy: -484.675 where: short stacking energy: -204.256 Base-Backbone interact. energy: 4.072 local terms energy: -217.703183 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -677.876216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.876216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.701942 (E_RNA) where: Base-Base interactions energy: -450.091 where: short stacking energy: -195.548 Base-Backbone interact. energy: -0.368 local terms energy: -228.243053 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1057.644725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.644725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.109828 (E_RNA) where: Base-Base interactions energy: -746.656 where: short stacking energy: -330.641 Base-Backbone interact. energy: -0.662 local terms energy: -312.792360 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -51.132 tors. eta vs tors. theta energy: -91.325 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1007.913580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.913580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.179970 (E_RNA) where: Base-Base interactions energy: -705.313 where: short stacking energy: -295.146 Base-Backbone interact. energy: -0.923 local terms energy: -306.944522 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -84.082 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -972.332443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.332443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.692289 (E_RNA) where: Base-Base interactions energy: -671.997 where: short stacking energy: -276.989 Base-Backbone interact. energy: -2.032 local terms energy: -298.664037 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -79.454 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -961.962560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.962560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.315786 (E_RNA) where: Base-Base interactions energy: -676.270 where: short stacking energy: -291.462 Base-Backbone interact. energy: -2.400 local terms energy: -285.645130 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -66.505 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -79.910 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -929.667009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.667009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.624946 (E_RNA) where: Base-Base interactions energy: -658.559 where: short stacking energy: -274.287 Base-Backbone interact. energy: -0.738 local terms energy: -272.328102 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -78.824 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -902.125188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.125188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.907090 (E_RNA) where: Base-Base interactions energy: -623.463 where: short stacking energy: -282.226 Base-Backbone interact. energy: -0.536 local terms energy: -278.908710 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -77.838 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -839.188134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.188134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.188576 (E_RNA) where: Base-Base interactions energy: -567.112 where: short stacking energy: -233.800 Base-Backbone interact. energy: 1.205 local terms energy: -275.281587 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -76.879 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -753.224454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.224454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.145624 (E_RNA) where: Base-Base interactions energy: -516.479 where: short stacking energy: -230.958 Base-Backbone interact. energy: -0.726 local terms energy: -236.940978 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -56.539 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -703.729570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.729570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.916153 (E_RNA) where: Base-Base interactions energy: -471.235 where: short stacking energy: -191.454 Base-Backbone interact. energy: -0.312 local terms energy: -233.369504 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -632.896193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.896193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.002532 (E_RNA) where: Base-Base interactions energy: -425.899 where: short stacking energy: -180.258 Base-Backbone interact. energy: -0.172 local terms energy: -207.931595 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1046.824687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.824687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.360670 (E_RNA) where: Base-Base interactions energy: -733.283 where: short stacking energy: -296.434 Base-Backbone interact. energy: -1.943 local terms energy: -313.135045 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -55.442 flat angles C4'-P-C4' energy: -66.180 flat angles P-C4'-P energy: -48.819 tors. eta vs tors. theta energy: -87.117 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1005.245877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.245877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.744352 (E_RNA) where: Base-Base interactions energy: -716.044 where: short stacking energy: -301.145 Base-Backbone interact. energy: -0.962 local terms energy: -293.737640 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -59.419 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -90.967 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -989.890968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.890968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.025512 (E_RNA) where: Base-Base interactions energy: -687.391 where: short stacking energy: -290.035 Base-Backbone interact. energy: -0.896 local terms energy: -301.737859 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -86.899 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -957.376391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.376391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.610761 (E_RNA) where: Base-Base interactions energy: -674.500 where: short stacking energy: -280.373 Base-Backbone interact. energy: -0.653 local terms energy: -284.457536 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -75.540 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -963.176069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.176069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.381554 (E_RNA) where: Base-Base interactions energy: -669.858 where: short stacking energy: -287.406 Base-Backbone interact. energy: -0.616 local terms energy: -294.906678 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -83.255 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -877.629556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.629556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.450534 (E_RNA) where: Base-Base interactions energy: -610.885 where: short stacking energy: -265.584 Base-Backbone interact. energy: -0.359 local terms energy: -268.205754 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -61.044 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -80.990 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -848.377888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.377888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.168680 (E_RNA) where: Base-Base interactions energy: -592.452 where: short stacking energy: -251.955 Base-Backbone interact. energy: -0.017 local terms energy: -257.699151 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -71.597 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -737.119729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.119729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.675678 (E_RNA) where: Base-Base interactions energy: -501.394 where: short stacking energy: -205.183 Base-Backbone interact. energy: -0.644 local terms energy: -235.637640 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -56.883 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -691.220696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.220696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.574012 (E_RNA) where: Base-Base interactions energy: -456.114 where: short stacking energy: -180.418 Base-Backbone interact. energy: -0.840 local terms energy: -234.619589 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -51.099 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: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -670.158209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.158209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.871618 (E_RNA) where: Base-Base interactions energy: -453.878 where: short stacking energy: -183.517 Base-Backbone interact. energy: -0.843 local terms energy: -216.150305 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -37.891 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: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1028.169608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.169608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.998514 (E_RNA) where: Base-Base interactions energy: -722.464 where: short stacking energy: -304.294 Base-Backbone interact. energy: -0.900 local terms energy: -308.633539 where: bonds (distance) C4'-P energy: -57.608 bonds (distance) P-C4' energy: -61.336 flat angles C4'-P-C4' energy: -62.733 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -83.711 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1018.371524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.371524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.985534 (E_RNA) where: Base-Base interactions energy: -714.183 where: short stacking energy: -305.246 Base-Backbone interact. energy: -1.560 local terms energy: -305.243055 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -62.728 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -91.513 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -979.935613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.935613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.168380 (E_RNA) where: Base-Base interactions energy: -685.196 where: short stacking energy: -281.726 Base-Backbone interact. energy: -0.991 local terms energy: -295.981115 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -45.582 tors. eta vs tors. theta energy: -76.435 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -985.357920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.357920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.768387 (E_RNA) where: Base-Base interactions energy: -683.173 where: short stacking energy: -293.014 Base-Backbone interact. energy: -0.813 local terms energy: -301.782224 where: bonds (distance) C4'-P energy: -60.734 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -84.693 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -959.642297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.642297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.355129 (E_RNA) where: Base-Base interactions energy: -660.368 where: short stacking energy: -290.989 Base-Backbone interact. energy: -0.707 local terms energy: -300.279829 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -63.366 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -86.905 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: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -915.190589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.190589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.697670 (E_RNA) where: Base-Base interactions energy: -643.368 where: short stacking energy: -289.766 Base-Backbone interact. energy: 0.511 local terms energy: -272.840737 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -82.654 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: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -837.247322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.247322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.869467 (E_RNA) where: Base-Base interactions energy: -588.904 where: short stacking energy: -243.906 Base-Backbone interact. energy: -1.080 local terms energy: -248.885504 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -738.223972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.223972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.861089 (E_RNA) where: Base-Base interactions energy: -498.420 where: short stacking energy: -217.409 Base-Backbone interact. energy: -1.313 local terms energy: -241.127882 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -686.146852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.146852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.081718 (E_RNA) where: Base-Base interactions energy: -469.337 where: short stacking energy: -186.722 Base-Backbone interact. energy: -2.055 local terms energy: -215.690158 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -646.326655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.326655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.831882 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -161.337 Base-Backbone interact. energy: 0.252 local terms energy: -214.002817 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -32.930 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: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1044.316119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.316119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.839443 (E_RNA) where: Base-Base interactions energy: -739.069 where: short stacking energy: -317.301 Base-Backbone interact. energy: -0.673 local terms energy: -308.097452 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -66.365 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -87.148 Dist. restrs. and SS energy: 3.523 (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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1022.788774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.788774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.634731 (E_RNA) where: Base-Base interactions energy: -709.648 where: short stacking energy: -297.288 Base-Backbone interact. energy: -0.115 local terms energy: -314.871197 where: bonds (distance) C4'-P energy: -60.121 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -50.418 tors. eta vs tors. theta energy: -91.207 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -972.113330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.113330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.576312 (E_RNA) where: Base-Base interactions energy: -674.337 where: short stacking energy: -281.607 Base-Backbone interact. energy: 2.676 local terms energy: -301.914720 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -62.794 flat angles C4'-P-C4' energy: -63.301 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -79.521 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -989.459199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.459199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.679103 (E_RNA) where: Base-Base interactions energy: -690.901 where: short stacking energy: -286.784 Base-Backbone interact. energy: -2.929 local terms energy: -295.849606 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -82.954 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -934.822449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.822449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.536941 (E_RNA) where: Base-Base interactions energy: -653.202 where: short stacking energy: -272.786 Base-Backbone interact. energy: -2.372 local terms energy: -280.963475 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -82.764 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -895.972476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.972476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.164571 (E_RNA) where: Base-Base interactions energy: -626.289 where: short stacking energy: -258.885 Base-Backbone interact. energy: -0.423 local terms energy: -269.452110 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -79.990 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -839.647669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.647669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.980145 (E_RNA) where: Base-Base interactions energy: -592.606 where: short stacking energy: -250.838 Base-Backbone interact. energy: -1.314 local terms energy: -249.060613 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -62.787 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -720.159965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.159965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.398063 (E_RNA) where: Base-Base interactions energy: -479.843 where: short stacking energy: -203.641 Base-Backbone interact. energy: -2.069 local terms energy: -239.485860 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -711.317176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.317176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.552691 (E_RNA) where: Base-Base interactions energy: -481.735 where: short stacking energy: -190.821 Base-Backbone interact. energy: -3.690 local terms energy: -227.128489 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -44.058 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: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -663.105329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.105329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.832635 (E_RNA) where: Base-Base interactions energy: -448.259 where: short stacking energy: -175.645 Base-Backbone interact. energy: -0.204 local terms energy: -215.370239 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1030.950559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.950559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.951775 (E_RNA) where: Base-Base interactions energy: -723.250 where: short stacking energy: -310.233 Base-Backbone interact. energy: -2.211 local terms energy: -307.490367 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -67.322 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -90.954 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1038.689704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.689704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.862702 (E_RNA) where: Base-Base interactions energy: -745.850 where: short stacking energy: -314.577 Base-Backbone interact. energy: -0.897 local terms energy: -297.116148 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -65.045 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -90.960 Dist. restrs. and SS energy: 5.173 (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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -983.177368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.177368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.745741 (E_RNA) where: Base-Base interactions energy: -694.819 where: short stacking energy: -301.991 Base-Backbone interact. energy: -1.252 local terms energy: -287.674536 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -85.291 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: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -935.175952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.175952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.825993 (E_RNA) where: Base-Base interactions energy: -638.381 where: short stacking energy: -263.161 Base-Backbone interact. energy: -0.687 local terms energy: -297.757221 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -80.274 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -932.710076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.710076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.268420 (E_RNA) where: Base-Base interactions energy: -653.574 where: short stacking energy: -277.786 Base-Backbone interact. energy: -1.828 local terms energy: -278.866094 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -79.422 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -875.446832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.446832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.773576 (E_RNA) where: Base-Base interactions energy: -605.141 where: short stacking energy: -258.983 Base-Backbone interact. energy: -0.970 local terms energy: -269.662473 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -63.256 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -855.321617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.321617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.617790 (E_RNA) where: Base-Base interactions energy: -593.481 where: short stacking energy: -239.486 Base-Backbone interact. energy: -0.525 local terms energy: -263.612508 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -66.836 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -749.089583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.089583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.267920 (E_RNA) where: Base-Base interactions energy: -512.559 where: short stacking energy: -202.282 Base-Backbone interact. energy: -1.481 local terms energy: -236.227819 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -691.563341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.563341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.386272 (E_RNA) where: Base-Base interactions energy: -467.138 where: short stacking energy: -196.404 Base-Backbone interact. energy: 0.999 local terms energy: -226.246945 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -52.008 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: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -708.910188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.910188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.394430 (E_RNA) where: Base-Base interactions energy: -478.344 where: short stacking energy: -219.601 Base-Backbone interact. energy: -1.468 local terms energy: -229.582423 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1052.045125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.045125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.324492 (E_RNA) where: Base-Base interactions energy: -725.122 where: short stacking energy: -300.065 Base-Backbone interact. energy: -1.105 local terms energy: -328.096940 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -64.466 flat angles P-C4'-P energy: -52.959 tors. eta vs tors. theta energy: -94.152 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -998.765079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.765079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.880381 (E_RNA) where: Base-Base interactions energy: -698.502 where: short stacking energy: -299.083 Base-Backbone interact. energy: 0.983 local terms energy: -301.360980 where: bonds (distance) C4'-P energy: -55.675 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -63.945 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -86.448 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -994.707155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.707155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.580875 (E_RNA) where: Base-Base interactions energy: -698.555 where: short stacking energy: -289.510 Base-Backbone interact. energy: -1.162 local terms energy: -298.864547 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -63.956 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -84.447 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -941.731400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.731400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.933346 (E_RNA) where: Base-Base interactions energy: -650.986 where: short stacking energy: -275.738 Base-Backbone interact. energy: -2.602 local terms energy: -290.345377 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -62.556 flat angles P-C4'-P energy: -45.418 tors. eta vs tors. theta energy: -77.816 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -924.070971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.070971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.001121 (E_RNA) where: Base-Base interactions energy: -635.824 where: short stacking energy: -263.513 Base-Backbone interact. energy: -0.431 local terms energy: -289.746341 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -62.852 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -77.050 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -858.653733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.653733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.187406 (E_RNA) where: Base-Base interactions energy: -607.452 where: short stacking energy: -248.361 Base-Backbone interact. energy: -1.302 local terms energy: -252.433512 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -68.694 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -872.744780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.744780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.831413 (E_RNA) where: Base-Base interactions energy: -606.185 where: short stacking energy: -268.824 Base-Backbone interact. energy: -1.300 local terms energy: -266.345685 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -80.187 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -722.866590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.866590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.853942 (E_RNA) where: Base-Base interactions energy: -493.074 where: short stacking energy: -213.638 Base-Backbone interact. energy: -1.498 local terms energy: -230.282160 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -58.592 Dist. restrs. and SS energy: 1.987 (S_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: -707.037505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.037505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.762072 (E_RNA) where: Base-Base interactions energy: -465.049 where: short stacking energy: -204.494 Base-Backbone interact. energy: -0.171 local terms energy: -242.541914 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -678.695797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.695797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.276905 (E_RNA) where: Base-Base interactions energy: -460.599 where: short stacking energy: -181.881 Base-Backbone interact. energy: -1.729 local terms energy: -217.948119 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1018.664469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.664469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.737179 (E_RNA) where: Base-Base interactions energy: -704.896 where: short stacking energy: -303.274 Base-Backbone interact. energy: -0.139 local terms energy: -313.701761 where: bonds (distance) C4'-P energy: -60.560 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -67.539 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -94.210 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1020.800010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.800010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.695002 (E_RNA) where: Base-Base interactions energy: -698.854 where: short stacking energy: -296.008 Base-Backbone interact. energy: -2.303 local terms energy: -321.537865 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -71.915 flat angles P-C4'-P energy: -45.212 tors. eta vs tors. theta energy: -89.240 Dist. restrs. and SS energy: 1.895 (S_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: 248 Temperature: 1.000000 Total energy: -1001.106650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.106650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.267497 (E_RNA) where: Base-Base interactions energy: -689.556 where: short stacking energy: -289.816 Base-Backbone interact. energy: -1.360 local terms energy: -314.351376 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -68.551 flat angles P-C4'-P energy: -50.746 tors. eta vs tors. theta energy: -82.232 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -948.139490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.139490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.890981 (E_RNA) where: Base-Base interactions energy: -671.325 where: short stacking energy: -294.202 Base-Backbone interact. energy: -1.357 local terms energy: -276.209137 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -79.864 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -920.194597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.194597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.854565 (E_RNA) where: Base-Base interactions energy: -638.367 where: short stacking energy: -267.973 Base-Backbone interact. energy: -1.281 local terms energy: -282.207275 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -73.425 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -852.077177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.077177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.935748 (E_RNA) where: Base-Base interactions energy: -565.556 where: short stacking energy: -239.006 Base-Backbone interact. energy: -0.691 local terms energy: -286.689160 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -72.302 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: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -859.925007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.925007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.328667 (E_RNA) where: Base-Base interactions energy: -587.271 where: short stacking energy: -238.151 Base-Backbone interact. energy: -2.575 local terms energy: -271.482180 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -63.163 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -70.291 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -714.941541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.941541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.072964 (E_RNA) where: Base-Base interactions energy: -476.635 where: short stacking energy: -215.368 Base-Backbone interact. energy: -1.978 local terms energy: -237.460135 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -53.928 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: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -674.862659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.862659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.871583 (E_RNA) where: Base-Base interactions energy: -449.535 where: short stacking energy: -180.843 Base-Backbone interact. energy: -0.245 local terms energy: -227.091093 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -655.887037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.887037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.722363 (E_RNA) where: Base-Base interactions energy: -468.858 where: short stacking energy: -176.703 Base-Backbone interact. energy: -1.326 local terms energy: -188.538798 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1016.466014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.466014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.850742 (E_RNA) where: Base-Base interactions energy: -709.724 where: short stacking energy: -302.648 Base-Backbone interact. energy: -1.805 local terms energy: -305.322203 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -62.454 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -87.730 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: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1009.083710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.083710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.486372 (E_RNA) where: Base-Base interactions energy: -688.656 where: short stacking energy: -293.358 Base-Backbone interact. energy: -1.142 local terms energy: -323.688609 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -48.597 tors. eta vs tors. theta energy: -85.867 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: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -992.489895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.489895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.325320 (E_RNA) where: Base-Base interactions energy: -695.226 where: short stacking energy: -310.555 Base-Backbone interact. energy: -0.894 local terms energy: -298.205641 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -85.810 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -950.134043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.134043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.764402 (E_RNA) where: Base-Base interactions energy: -658.774 where: short stacking energy: -288.834 Base-Backbone interact. energy: 0.602 local terms energy: -292.591945 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -44.889 tors. eta vs tors. theta energy: -83.550 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -912.992419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.992419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.915922 (E_RNA) where: Base-Base interactions energy: -640.290 where: short stacking energy: -266.788 Base-Backbone interact. energy: -1.051 local terms energy: -273.574316 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -75.622 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -891.567054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.567054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.450954 (E_RNA) where: Base-Base interactions energy: -622.903 where: short stacking energy: -262.099 Base-Backbone interact. energy: -0.567 local terms energy: -268.980651 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -71.948 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -854.124934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.124934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.820261 (E_RNA) where: Base-Base interactions energy: -594.943 where: short stacking energy: -240.455 Base-Backbone interact. energy: 0.033 local terms energy: -261.909604 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -59.119 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -68.105 Dist. restrs. and SS energy: 2.695 (S_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: 249 Temperature: 1.250000 Total energy: -703.767799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.767799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.333583 (E_RNA) where: Base-Base interactions energy: -481.830 where: short stacking energy: -209.630 Base-Backbone interact. energy: 0.087 local terms energy: -224.591136 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 2.566 (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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -686.373353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.373353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.210714 (E_RNA) where: Base-Base interactions energy: -472.336 where: short stacking energy: -192.999 Base-Backbone interact. energy: -1.242 local terms energy: -214.633189 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -57.327 Dist. restrs. and SS energy: 1.837 (S_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: 249 Temperature: 1.350000 Total energy: -668.446248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.446248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.194667 (E_RNA) where: Base-Base interactions energy: -444.226 where: short stacking energy: -164.169 Base-Backbone interact. energy: -2.441 local terms energy: -225.528076 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1026.715830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.715830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.761423 (E_RNA) where: Base-Base interactions energy: -709.812 where: short stacking energy: -314.319 Base-Backbone interact. energy: -1.498 local terms energy: -321.451279 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -60.489 flat angles C4'-P-C4' energy: -64.802 flat angles P-C4'-P energy: -47.217 tors. eta vs tors. theta energy: -92.480 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1006.945857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.945857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.209786 (E_RNA) where: Base-Base interactions energy: -714.586 where: short stacking energy: -307.500 Base-Backbone interact. energy: -1.269 local terms energy: -291.354928 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -45.925 tors. eta vs tors. theta energy: -89.293 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1007.035151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.035151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.323303 (E_RNA) where: Base-Base interactions energy: -690.469 where: short stacking energy: -311.127 Base-Backbone interact. energy: -0.532 local terms energy: -318.322447 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -57.570 flat angles C4'-P-C4' energy: -65.933 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -92.170 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -943.236024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.236024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.156505 (E_RNA) where: Base-Base interactions energy: -663.659 where: short stacking energy: -286.806 Base-Backbone interact. energy: -0.214 local terms energy: -282.283964 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -60.798 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -86.403 Dist. restrs. and SS energy: 2.920 (S_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: 250 Temperature: 1.100000 Total energy: -915.374343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.374343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.663839 (E_RNA) where: Base-Base interactions energy: -636.660 where: short stacking energy: -271.859 Base-Backbone interact. energy: -1.112 local terms energy: -279.891978 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -77.722 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -877.447426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.447426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.763893 (E_RNA) where: Base-Base interactions energy: -617.655 where: short stacking energy: -253.491 Base-Backbone interact. energy: -0.140 local terms energy: -259.968582 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -78.821 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -887.028969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.028969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.968301 (E_RNA) where: Base-Base interactions energy: -626.227 where: short stacking energy: -273.030 Base-Backbone interact. energy: 0.303 local terms energy: -263.043864 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -710.098113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.098113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.993485 (E_RNA) where: Base-Base interactions energy: -474.120 where: short stacking energy: -217.408 Base-Backbone interact. energy: 0.596 local terms energy: -239.469018 where: bonds (distance) C4'-P energy: -60.407 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -725.813894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.813894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.139109 (E_RNA) where: Base-Base interactions energy: -491.702 where: short stacking energy: -203.966 Base-Backbone interact. energy: -1.395 local terms energy: -235.042191 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -679.324962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.324962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.526049 (E_RNA) where: Base-Base interactions energy: -468.561 where: short stacking energy: -181.292 Base-Backbone interact. energy: -0.446 local terms energy: -214.519056 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1035.764480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.764480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.779115 (E_RNA) where: Base-Base interactions energy: -711.675 where: short stacking energy: -312.064 Base-Backbone interact. energy: -3.253 local terms energy: -326.850899 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -67.246 flat angles P-C4'-P energy: -51.178 tors. eta vs tors. theta energy: -96.739 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1002.539864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.539864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.021365 (E_RNA) where: Base-Base interactions energy: -699.250 where: short stacking energy: -284.167 Base-Backbone interact. energy: -2.267 local terms energy: -303.504362 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -63.861 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -86.899 Dist. restrs. and SS energy: 2.482 (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: 251 Temperature: 1.000000 Total energy: -997.708658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.708658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.951912 (E_RNA) where: Base-Base interactions energy: -673.103 where: short stacking energy: -298.507 Base-Backbone interact. energy: -0.466 local terms energy: -324.383023 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -61.506 flat angles C4'-P-C4' energy: -69.357 flat angles P-C4'-P energy: -52.134 tors. eta vs tors. theta energy: -85.849 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -941.551557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.551557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.571989 (E_RNA) where: Base-Base interactions energy: -651.155 where: short stacking energy: -275.413 Base-Backbone interact. energy: -0.230 local terms energy: -292.187059 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -64.708 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -82.396 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -911.325401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.325401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.626011 (E_RNA) where: Base-Base interactions energy: -627.598 where: short stacking energy: -274.900 Base-Backbone interact. energy: -0.510 local terms energy: -286.517925 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -63.625 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -80.213 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -854.633867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.633867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.157558 (E_RNA) where: Base-Base interactions energy: -583.105 where: short stacking energy: -241.989 Base-Backbone interact. energy: -1.228 local terms energy: -270.824538 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -64.374 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: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -876.957827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.957827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.185167 (E_RNA) where: Base-Base interactions energy: -599.971 where: short stacking energy: -255.397 Base-Backbone interact. energy: -0.576 local terms energy: -277.638687 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -59.812 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -75.189 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -734.030131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.030131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.566398 (E_RNA) where: Base-Base interactions energy: -483.989 where: short stacking energy: -217.429 Base-Backbone interact. energy: -0.482 local terms energy: -252.096025 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -693.268817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.268817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.672471 (E_RNA) where: Base-Base interactions energy: -479.704 where: short stacking energy: -212.976 Base-Backbone interact. energy: -1.365 local terms energy: -214.603932 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -667.712481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.712481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.776019 (E_RNA) where: Base-Base interactions energy: -465.145 where: short stacking energy: -184.776 Base-Backbone interact. energy: 1.617 local terms energy: -209.247792 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1023.438408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.438408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.733312 (E_RNA) where: Base-Base interactions energy: -698.030 where: short stacking energy: -296.005 Base-Backbone interact. energy: -0.671 local terms energy: -327.031759 where: bonds (distance) C4'-P energy: -63.714 bonds (distance) P-C4' energy: -66.282 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -84.966 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1021.369977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.369977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.498356 (E_RNA) where: Base-Base interactions energy: -718.880 where: short stacking energy: -323.095 Base-Backbone interact. energy: -3.459 local terms energy: -305.159276 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -50.779 tors. eta vs tors. theta energy: -88.156 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -988.324500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.324500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.591510 (E_RNA) where: Base-Base interactions energy: -687.278 where: short stacking energy: -294.818 Base-Backbone interact. energy: 0.972 local terms energy: -302.285473 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -89.132 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -944.045493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.045493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.899840 (E_RNA) where: Base-Base interactions energy: -649.105 where: short stacking energy: -283.023 Base-Backbone interact. energy: -0.757 local terms energy: -296.038042 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -63.095 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -80.979 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -898.264431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.264431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.633963 (E_RNA) where: Base-Base interactions energy: -626.408 where: short stacking energy: -265.659 Base-Backbone interact. energy: -2.297 local terms energy: -269.929026 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -66.652 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -923.512657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.512657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.036208 (E_RNA) where: Base-Base interactions energy: -640.888 where: short stacking energy: -269.356 Base-Backbone interact. energy: -0.702 local terms energy: -284.445444 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -75.054 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -875.023576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.023576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.833871 (E_RNA) where: Base-Base interactions energy: -613.667 where: short stacking energy: -250.151 Base-Backbone interact. energy: -0.599 local terms energy: -261.567845 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -62.933 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -72.990 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -760.234031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.234031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.311827 (E_RNA) where: Base-Base interactions energy: -515.624 where: short stacking energy: -219.872 Base-Backbone interact. energy: -2.177 local terms energy: -244.510714 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -706.016248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.016248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.149304 (E_RNA) where: Base-Base interactions energy: -486.114 where: short stacking energy: -196.113 Base-Backbone interact. energy: -2.330 local terms energy: -221.705072 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -663.488198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.488198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.502939 (E_RNA) where: Base-Base interactions energy: -448.863 where: short stacking energy: -192.521 Base-Backbone interact. energy: -1.268 local terms energy: -215.371538 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -34.832 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: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1033.710020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.710020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.324581 (E_RNA) where: Base-Base interactions energy: -709.791 where: short stacking energy: -306.749 Base-Backbone interact. energy: 0.922 local terms energy: -326.455281 where: bonds (distance) C4'-P energy: -64.049 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -66.689 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -91.934 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1003.856264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.856264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.354847 (E_RNA) where: Base-Base interactions energy: -701.992 where: short stacking energy: -291.531 Base-Backbone interact. energy: 0.577 local terms energy: -302.940405 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -54.608 flat angles C4'-P-C4' energy: -71.207 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -83.769 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: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -999.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.344160 (E_RNA) where: Base-Base interactions energy: -707.095 where: short stacking energy: -293.937 Base-Backbone interact. energy: -1.379 local terms energy: -296.870517 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -61.106 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -86.211 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -948.164987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.164987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.412200 (E_RNA) where: Base-Base interactions energy: -649.972 where: short stacking energy: -280.314 Base-Backbone interact. energy: -1.675 local terms energy: -298.765048 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -68.536 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -83.756 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -875.324608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.324608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.472737 (E_RNA) where: Base-Base interactions energy: -623.261 where: short stacking energy: -261.682 Base-Backbone interact. energy: -1.356 local terms energy: -250.855746 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -71.595 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -917.095772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.095772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.920341 (E_RNA) where: Base-Base interactions energy: -648.542 where: short stacking energy: -265.855 Base-Backbone interact. energy: -0.558 local terms energy: -269.820852 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -78.599 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -882.587571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.587571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.461786 (E_RNA) where: Base-Base interactions energy: -614.855 where: short stacking energy: -255.671 Base-Backbone interact. energy: 0.096 local terms energy: -270.703126 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -77.775 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -777.759106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.759106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.645062 (E_RNA) where: Base-Base interactions energy: -534.313 where: short stacking energy: -230.309 Base-Backbone interact. energy: 2.470 local terms energy: -249.802119 where: bonds (distance) C4'-P energy: -59.860 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 3.886 (S_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: 253 Temperature: 1.300000 Total energy: -700.326556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.326556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.724698 (E_RNA) where: Base-Base interactions energy: -473.999 where: short stacking energy: -201.347 Base-Backbone interact. energy: -0.825 local terms energy: -227.900269 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 2.398 (S_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: 253 Temperature: 1.350000 Total energy: -673.849993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.849993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.878415 (E_RNA) where: Base-Base interactions energy: -460.255 where: short stacking energy: -203.269 Base-Backbone interact. energy: 2.649 local terms energy: -217.272700 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1032.900891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.900891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.424439 (E_RNA) where: Base-Base interactions energy: -706.694 where: short stacking energy: -309.021 Base-Backbone interact. energy: -2.257 local terms energy: -326.472713 where: bonds (distance) C4'-P energy: -61.553 bonds (distance) P-C4' energy: -61.595 flat angles C4'-P-C4' energy: -67.188 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -93.040 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1008.406004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.406004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.800401 (E_RNA) where: Base-Base interactions energy: -689.261 where: short stacking energy: -310.235 Base-Backbone interact. energy: 0.210 local terms energy: -319.749340 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -65.508 flat angles C4'-P-C4' energy: -61.555 flat angles P-C4'-P energy: -47.819 tors. eta vs tors. theta energy: -95.777 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1004.965489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.965489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.547734 (E_RNA) where: Base-Base interactions energy: -705.722 where: short stacking energy: -306.862 Base-Backbone interact. energy: 0.021 local terms energy: -305.846050 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -91.777 Dist. restrs. and SS energy: 6.582 (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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -953.232437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.232437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.192476 (E_RNA) where: Base-Base interactions energy: -652.358 where: short stacking energy: -275.825 Base-Backbone interact. energy: -0.372 local terms energy: -303.462287 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -65.480 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -79.679 Dist. restrs. and SS energy: 2.960 (S_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: 254 Temperature: 1.100000 Total energy: -917.507586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.507586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.719648 (E_RNA) where: Base-Base interactions energy: -645.637 where: short stacking energy: -269.152 Base-Backbone interact. energy: -0.359 local terms energy: -272.723586 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -70.173 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -877.536858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.536858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.839829 (E_RNA) where: Base-Base interactions energy: -634.753 where: short stacking energy: -265.942 Base-Backbone interact. energy: -0.761 local terms energy: -242.326068 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -64.427 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -897.061592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.061592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.423728 (E_RNA) where: Base-Base interactions energy: -621.177 where: short stacking energy: -267.521 Base-Backbone interact. energy: -1.197 local terms energy: -278.050459 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -79.591 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -795.612018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.612018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.787589 (E_RNA) where: Base-Base interactions energy: -547.419 where: short stacking energy: -228.449 Base-Backbone interact. energy: -0.395 local terms energy: -251.972926 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -710.917627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.917627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.965730 (E_RNA) where: Base-Base interactions energy: -477.675 where: short stacking energy: -201.100 Base-Backbone interact. energy: -0.653 local terms energy: -234.638259 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -57.977 Dist. restrs. and SS energy: 2.048 (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: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -661.803823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.803823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.447046 (E_RNA) where: Base-Base interactions energy: -445.537 where: short stacking energy: -181.397 Base-Backbone interact. energy: -1.082 local terms energy: -215.828367 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -46.499 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1037.906372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.906372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.340344 (E_RNA) where: Base-Base interactions energy: -730.025 where: short stacking energy: -316.469 Base-Backbone interact. energy: -0.670 local terms energy: -309.645661 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -69.348 flat angles P-C4'-P energy: -44.972 tors. eta vs tors. theta energy: -92.753 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: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -994.737473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.737473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.065937 (E_RNA) where: Base-Base interactions energy: -685.040 where: short stacking energy: -300.823 Base-Backbone interact. energy: -0.899 local terms energy: -309.127624 where: bonds (distance) C4'-P energy: -65.007 bonds (distance) P-C4' energy: -60.508 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -82.475 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -998.435434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.435434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.540876 (E_RNA) where: Base-Base interactions energy: -708.725 where: short stacking energy: -297.642 Base-Backbone interact. energy: 0.252 local terms energy: -296.068608 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -91.464 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -947.840440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.840440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.225709 (E_RNA) where: Base-Base interactions energy: -662.925 where: short stacking energy: -283.868 Base-Backbone interact. energy: -0.653 local terms energy: -286.647498 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -82.487 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -922.153137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.153137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.768366 (E_RNA) where: Base-Base interactions energy: -644.737 where: short stacking energy: -282.357 Base-Backbone interact. energy: 1.406 local terms energy: -281.436782 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -81.820 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -926.229971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.229971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.355531 (E_RNA) where: Base-Base interactions energy: -646.041 where: short stacking energy: -278.710 Base-Backbone interact. energy: -0.106 local terms energy: -282.208960 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -60.489 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -84.349 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -846.064805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.064805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.647721 (E_RNA) where: Base-Base interactions energy: -591.678 where: short stacking energy: -264.485 Base-Backbone interact. energy: -0.605 local terms energy: -254.364869 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -77.270 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: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -736.971305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.971305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.541564 (E_RNA) where: Base-Base interactions energy: -506.627 where: short stacking energy: -214.513 Base-Backbone interact. energy: -0.092 local terms energy: -232.822396 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -57.418 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -746.528825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.528825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.060717 (E_RNA) where: Base-Base interactions energy: -546.073 where: short stacking energy: -225.048 Base-Backbone interact. energy: -2.095 local terms energy: -202.892640 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -662.099735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.099735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.412277 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -188.660 Base-Backbone interact. energy: -0.882 local terms energy: -236.131973 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 5.313 (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: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1007.120823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.120823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.623695 (E_RNA) where: Base-Base interactions energy: -696.967 where: short stacking energy: -299.967 Base-Backbone interact. energy: -0.903 local terms energy: -309.753959 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -67.253 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -92.213 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1031.718158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.718158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.584888 (E_RNA) where: Base-Base interactions energy: -716.513 where: short stacking energy: -310.709 Base-Backbone interact. energy: -1.705 local terms energy: -316.367448 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -58.824 flat angles C4'-P-C4' energy: -66.887 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -91.479 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1013.634682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.634682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.603660 (E_RNA) where: Base-Base interactions energy: -713.356 where: short stacking energy: -301.322 Base-Backbone interact. energy: -1.132 local terms energy: -305.116324 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -65.517 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -83.131 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -962.439985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.439985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.676012 (E_RNA) where: Base-Base interactions energy: -665.120 where: short stacking energy: -290.370 Base-Backbone interact. energy: -1.794 local terms energy: -296.762256 where: bonds (distance) C4'-P energy: -60.601 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -84.982 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -920.920563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.920563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.254875 (E_RNA) where: Base-Base interactions energy: -638.747 where: short stacking energy: -285.010 Base-Backbone interact. energy: -0.335 local terms energy: -284.172414 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -62.442 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -78.666 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -909.212957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.212957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.816902 (E_RNA) where: Base-Base interactions energy: -622.425 where: short stacking energy: -270.925 Base-Backbone interact. energy: -1.155 local terms energy: -287.236804 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -62.745 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -79.582 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -860.035335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.035335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.599133 (E_RNA) where: Base-Base interactions energy: -602.902 where: short stacking energy: -247.779 Base-Backbone interact. energy: -2.213 local terms energy: -256.484638 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -736.404547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.404547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.306301 (E_RNA) where: Base-Base interactions energy: -501.385 where: short stacking energy: -212.483 Base-Backbone interact. energy: 0.151 local terms energy: -238.073233 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -739.233678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.233678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.481852 (E_RNA) where: Base-Base interactions energy: -513.185 where: short stacking energy: -218.366 Base-Backbone interact. energy: -0.620 local terms energy: -229.676907 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -59.358 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -646.736552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.736552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.844310 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -181.474 Base-Backbone interact. energy: -0.354 local terms energy: -209.207628 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1005.157829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.157829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.637420 (E_RNA) where: Base-Base interactions energy: -698.870 where: short stacking energy: -294.379 Base-Backbone interact. energy: 1.597 local terms energy: -308.364102 where: bonds (distance) C4'-P energy: -56.246 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -66.739 flat angles P-C4'-P energy: -48.326 tors. eta vs tors. theta energy: -78.555 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1021.073781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.073781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.505033 (E_RNA) where: Base-Base interactions energy: -715.461 where: short stacking energy: -298.214 Base-Backbone interact. energy: 0.143 local terms energy: -308.186970 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -65.762 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -91.014 Dist. restrs. and SS energy: 2.431 (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: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1007.213538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.213538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.188165 (E_RNA) where: Base-Base interactions energy: -706.046 where: short stacking energy: -303.413 Base-Backbone interact. energy: -0.842 local terms energy: -306.300521 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -66.557 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -90.618 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -942.125951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.125951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.915450 (E_RNA) where: Base-Base interactions energy: -648.149 where: short stacking energy: -258.095 Base-Backbone interact. energy: -0.629 local terms energy: -295.137555 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -81.429 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -930.523419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.523419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.679700 (E_RNA) where: Base-Base interactions energy: -654.652 where: short stacking energy: -279.497 Base-Backbone interact. energy: -1.374 local terms energy: -276.653577 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -80.371 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -894.081281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.081281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.921887 (E_RNA) where: Base-Base interactions energy: -619.990 where: short stacking energy: -251.833 Base-Backbone interact. energy: 0.444 local terms energy: -276.375987 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -77.397 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -865.415576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.415576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.583796 (E_RNA) where: Base-Base interactions energy: -615.050 where: short stacking energy: -250.796 Base-Backbone interact. energy: 2.183 local terms energy: -256.717133 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -70.435 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -756.476335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.476335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.505855 (E_RNA) where: Base-Base interactions energy: -521.316 where: short stacking energy: -229.260 Base-Backbone interact. energy: 2.302 local terms energy: -239.491402 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -61.119 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -762.855900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.855900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.396602 (E_RNA) where: Base-Base interactions energy: -530.176 where: short stacking energy: -220.907 Base-Backbone interact. energy: -3.006 local terms energy: -234.214182 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -61.144 Dist. restrs. and SS energy: 4.541 (S_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: 257 Temperature: 1.350000 Total energy: -625.774565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.774565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.023139 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.698 local terms energy: -213.404028 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 6.249 (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: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1037.468054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.468054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.903510 (E_RNA) where: Base-Base interactions energy: -710.564 where: short stacking energy: -305.817 Base-Backbone interact. energy: -2.154 local terms energy: -327.184629 where: bonds (distance) C4'-P energy: -65.948 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -73.165 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -89.431 Dist. restrs. and SS energy: 2.435 (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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1009.561021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.561021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.333946 (E_RNA) where: Base-Base interactions energy: -703.692 where: short stacking energy: -304.610 Base-Backbone interact. energy: -0.193 local terms energy: -306.448817 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -66.033 flat angles P-C4'-P energy: -48.026 tors. eta vs tors. theta energy: -81.967 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -995.274063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.274063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.642617 (E_RNA) where: Base-Base interactions energy: -708.970 where: short stacking energy: -294.898 Base-Backbone interact. energy: 0.783 local terms energy: -291.455043 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -62.639 flat angles P-C4'-P energy: -45.987 tors. eta vs tors. theta energy: -84.976 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -945.050558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.050558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.447369 (E_RNA) where: Base-Base interactions energy: -658.395 where: short stacking energy: -275.031 Base-Backbone interact. energy: -0.971 local terms energy: -286.080966 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -83.222 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -915.701426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.701426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.503136 (E_RNA) where: Base-Base interactions energy: -640.417 where: short stacking energy: -274.222 Base-Backbone interact. energy: 1.874 local terms energy: -278.960372 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -74.554 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -925.370972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.370972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.053879 (E_RNA) where: Base-Base interactions energy: -642.107 where: short stacking energy: -280.812 Base-Backbone interact. energy: 0.427 local terms energy: -285.373826 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -85.994 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -877.634907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.634907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.305530 (E_RNA) where: Base-Base interactions energy: -617.744 where: short stacking energy: -242.366 Base-Backbone interact. energy: -1.595 local terms energy: -263.965995 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -736.515062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.515062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.152753 (E_RNA) where: Base-Base interactions energy: -500.470 where: short stacking energy: -214.629 Base-Backbone interact. energy: 1.905 local terms energy: -240.587199 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -55.363 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -729.477998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.477998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.731006 (E_RNA) where: Base-Base interactions energy: -514.644 where: short stacking energy: -202.913 Base-Backbone interact. energy: -0.826 local terms energy: -219.261774 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -640.793668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.793668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.361188 (E_RNA) where: Base-Base interactions energy: -440.709 where: short stacking energy: -180.453 Base-Backbone interact. energy: -0.830 local terms energy: -202.822321 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 3.568 (S_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: 259 Temperature: 0.900000 Total energy: -1055.130322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.130322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.155162 (E_RNA) where: Base-Base interactions energy: -734.788 where: short stacking energy: -315.154 Base-Backbone interact. energy: -1.602 local terms energy: -321.765300 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -52.080 tors. eta vs tors. theta energy: -90.320 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -977.237387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.237387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.720779 (E_RNA) where: Base-Base interactions energy: -660.146 where: short stacking energy: -277.152 Base-Backbone interact. energy: -0.720 local terms energy: -316.855031 where: bonds (distance) C4'-P energy: -57.698 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -64.108 flat angles P-C4'-P energy: -47.829 tors. eta vs tors. theta energy: -84.217 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -986.973159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.973159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.151999 (E_RNA) where: Base-Base interactions energy: -696.391 where: short stacking energy: -289.744 Base-Backbone interact. energy: -1.201 local terms energy: -292.559321 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -64.571 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -91.827 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -968.815371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.815371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.915389 (E_RNA) where: Base-Base interactions energy: -687.386 where: short stacking energy: -299.946 Base-Backbone interact. energy: 0.593 local terms energy: -282.122308 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -85.618 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -924.423533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.423533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.113502 (E_RNA) where: Base-Base interactions energy: -663.385 where: short stacking energy: -282.530 Base-Backbone interact. energy: -0.715 local terms energy: -263.013091 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -66.336 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -78.226 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -883.940722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.940722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.836132 (E_RNA) where: Base-Base interactions energy: -622.623 where: short stacking energy: -261.318 Base-Backbone interact. energy: -1.404 local terms energy: -262.808302 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -75.161 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -854.472678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.472678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.867022 (E_RNA) where: Base-Base interactions energy: -613.646 where: short stacking energy: -249.127 Base-Backbone interact. energy: 0.651 local terms energy: -247.871521 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -767.827207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.827207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.993914 (E_RNA) where: Base-Base interactions energy: -544.429 where: short stacking energy: -217.994 Base-Backbone interact. energy: 11.157 local terms energy: -238.722040 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -58.440 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -737.004685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.004685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.146891 (E_RNA) where: Base-Base interactions energy: -504.787 where: short stacking energy: -202.383 Base-Backbone interact. energy: -1.466 local terms energy: -233.893553 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -650.124277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.124277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.608573 (E_RNA) where: Base-Base interactions energy: -451.645 where: short stacking energy: -203.057 Base-Backbone interact. energy: 1.154 local terms energy: -205.117936 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: 5.484 (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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1053.508113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.508113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.102905 (E_RNA) where: Base-Base interactions energy: -729.297 where: short stacking energy: -301.557 Base-Backbone interact. energy: -0.978 local terms energy: -324.828022 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -63.295 flat angles C4'-P-C4' energy: -66.585 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -92.474 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1012.228332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.228332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.402884 (E_RNA) where: Base-Base interactions energy: -710.349 where: short stacking energy: -313.639 Base-Backbone interact. energy: -1.275 local terms energy: -300.778832 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -46.851 tors. eta vs tors. theta energy: -83.954 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -998.685479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.685479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.714071 (E_RNA) where: Base-Base interactions energy: -686.620 where: short stacking energy: -293.709 Base-Backbone interact. energy: -1.718 local terms energy: -313.375974 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -59.508 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -91.813 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -954.607725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.607725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.148767 (E_RNA) where: Base-Base interactions energy: -675.153 where: short stacking energy: -292.419 Base-Backbone interact. energy: -0.823 local terms energy: -279.172560 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -86.541 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -933.684618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.684618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.685295 (E_RNA) where: Base-Base interactions energy: -643.417 where: short stacking energy: -272.531 Base-Backbone interact. energy: -0.344 local terms energy: -291.924232 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -80.120 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -890.165703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.165703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.867887 (E_RNA) where: Base-Base interactions energy: -635.596 where: short stacking energy: -250.595 Base-Backbone interact. energy: -0.580 local terms energy: -255.691500 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -75.884 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -862.926653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.926653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.167637 (E_RNA) where: Base-Base interactions energy: -619.991 where: short stacking energy: -257.201 Base-Backbone interact. energy: -1.372 local terms energy: -247.805251 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -75.317 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -795.458833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.458833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.742726 (E_RNA) where: Base-Base interactions energy: -552.595 where: short stacking energy: -216.885 Base-Backbone interact. energy: -1.245 local terms energy: -244.902907 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -59.978 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -671.078173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.078173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.092835 (E_RNA) where: Base-Base interactions energy: -455.129 where: short stacking energy: -189.972 Base-Backbone interact. energy: -0.770 local terms energy: -218.194245 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 3.015 (S_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: 260 Temperature: 1.350000 Total energy: -707.945283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.945283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.033847 (E_RNA) where: Base-Base interactions energy: -468.235 where: short stacking energy: -196.593 Base-Backbone interact. energy: -0.687 local terms energy: -240.111669 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1049.287677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.287677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.483024 (E_RNA) where: Base-Base interactions energy: -730.863 where: short stacking energy: -305.218 Base-Backbone interact. energy: -0.042 local terms energy: -319.577789 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -92.861 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: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1015.819953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.819953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.967575 (E_RNA) where: Base-Base interactions energy: -703.642 where: short stacking energy: -300.323 Base-Backbone interact. energy: -2.169 local terms energy: -314.156029 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -45.785 tors. eta vs tors. theta energy: -90.304 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -988.897148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.897148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.372402 (E_RNA) where: Base-Base interactions energy: -684.363 where: short stacking energy: -285.888 Base-Backbone interact. energy: -0.398 local terms energy: -304.610973 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -80.669 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: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -962.639187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.639187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.428821 (E_RNA) where: Base-Base interactions energy: -665.058 where: short stacking energy: -285.543 Base-Backbone interact. energy: 0.522 local terms energy: -298.893232 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -60.630 flat angles C4'-P-C4' energy: -64.044 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -85.336 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -922.083343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.083343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.567793 (E_RNA) where: Base-Base interactions energy: -628.552 where: short stacking energy: -280.541 Base-Backbone interact. energy: 2.193 local terms energy: -296.208547 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -46.994 tors. eta vs tors. theta energy: -82.167 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -904.810492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.810492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.035616 (E_RNA) where: Base-Base interactions energy: -650.157 where: short stacking energy: -255.504 Base-Backbone interact. energy: -0.835 local terms energy: -256.044304 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -78.968 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -883.491321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.491321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.633595 (E_RNA) where: Base-Base interactions energy: -624.184 where: short stacking energy: -256.216 Base-Backbone interact. energy: 4.830 local terms energy: -267.280014 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -60.780 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -69.319 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -768.055556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.055556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.185970 (E_RNA) where: Base-Base interactions energy: -534.977 where: short stacking energy: -211.813 Base-Backbone interact. energy: 0.604 local terms energy: -237.812194 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -649.475533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.475533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.295956 (E_RNA) where: Base-Base interactions energy: -432.102 where: short stacking energy: -186.951 Base-Backbone interact. energy: -0.934 local terms energy: -221.260294 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 4.820 (S_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: 261 Temperature: 1.350000 Total energy: -705.728421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.728421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.859844 (E_RNA) where: Base-Base interactions energy: -499.558 where: short stacking energy: -209.370 Base-Backbone interact. energy: -1.709 local terms energy: -208.592581 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -57.042 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1058.686109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.686109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.812108 (E_RNA) where: Base-Base interactions energy: -744.316 where: short stacking energy: -314.694 Base-Backbone interact. energy: -1.132 local terms energy: -316.363987 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -60.202 flat angles C4'-P-C4' energy: -62.987 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -92.903 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1020.501461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.501461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.969657 (E_RNA) where: Base-Base interactions energy: -717.297 where: short stacking energy: -301.455 Base-Backbone interact. energy: -1.578 local terms energy: -305.095072 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -88.363 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -994.375475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.375475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.511394 (E_RNA) where: Base-Base interactions energy: -701.122 where: short stacking energy: -289.480 Base-Backbone interact. energy: -0.299 local terms energy: -294.089772 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -83.911 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: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -964.857230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.857230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.136572 (E_RNA) where: Base-Base interactions energy: -672.820 where: short stacking energy: -292.503 Base-Backbone interact. energy: 2.073 local terms energy: -294.389567 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -82.311 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -939.091621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.091621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.080178 (E_RNA) where: Base-Base interactions energy: -658.603 where: short stacking energy: -274.161 Base-Backbone interact. energy: -0.376 local terms energy: -282.101175 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -77.489 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -891.127805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.127805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.783964 (E_RNA) where: Base-Base interactions energy: -615.503 where: short stacking energy: -260.634 Base-Backbone interact. energy: -0.061 local terms energy: -276.220510 where: bonds (distance) C4'-P energy: -57.655 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -76.039 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -884.752786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.752786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.304361 (E_RNA) where: Base-Base interactions energy: -623.938 where: short stacking energy: -245.932 Base-Backbone interact. energy: -1.936 local terms energy: -261.430035 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -69.768 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -794.316328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.316328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.627447 (E_RNA) where: Base-Base interactions energy: -558.073 where: short stacking energy: -240.093 Base-Backbone interact. energy: -1.261 local terms energy: -239.293807 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -74.104 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -702.691593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.691593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.582989 (E_RNA) where: Base-Base interactions energy: -499.319 where: short stacking energy: -214.569 Base-Backbone interact. energy: 1.451 local terms energy: -210.714591 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 5.891 (S_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: 262 Temperature: 1.350000 Total energy: -669.690567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.690567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.723030 (E_RNA) where: Base-Base interactions energy: -465.861 where: short stacking energy: -199.279 Base-Backbone interact. energy: -0.452 local terms energy: -204.409529 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.870 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: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1042.897874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.897874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.541198 (E_RNA) where: Base-Base interactions energy: -719.207 where: short stacking energy: -291.642 Base-Backbone interact. energy: -0.256 local terms energy: -325.078175 where: bonds (distance) C4'-P energy: -62.617 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -68.721 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -92.441 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1017.266132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.266132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.817137 (E_RNA) where: Base-Base interactions energy: -714.259 where: short stacking energy: -299.854 Base-Backbone interact. energy: -1.313 local terms energy: -306.245451 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -86.013 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -986.529888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.529888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.764319 (E_RNA) where: Base-Base interactions energy: -697.184 where: short stacking energy: -285.344 Base-Backbone interact. energy: -0.832 local terms energy: -288.748236 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -83.023 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -961.935567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.935567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.266839 (E_RNA) where: Base-Base interactions energy: -667.657 where: short stacking energy: -296.629 Base-Backbone interact. energy: 0.604 local terms energy: -295.213743 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -85.389 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: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -927.486312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.486312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.333888 (E_RNA) where: Base-Base interactions energy: -654.315 where: short stacking energy: -274.345 Base-Backbone interact. energy: 1.097 local terms energy: -276.114991 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -85.620 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -879.392014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.392014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.169240 (E_RNA) where: Base-Base interactions energy: -621.651 where: short stacking energy: -258.504 Base-Backbone interact. energy: -1.319 local terms energy: -258.199793 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -69.257 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -849.027957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.027957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.270984 (E_RNA) where: Base-Base interactions energy: -563.508 where: short stacking energy: -249.666 Base-Backbone interact. energy: -0.537 local terms energy: -285.225307 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -70.882 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -788.266378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.266378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.023539 (E_RNA) where: Base-Base interactions energy: -543.915 where: short stacking energy: -235.449 Base-Backbone interact. energy: 0.185 local terms energy: -247.293585 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -731.142731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.142731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.467422 (E_RNA) where: Base-Base interactions energy: -507.937 where: short stacking energy: -233.120 Base-Backbone interact. energy: -1.490 local terms energy: -225.041137 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -672.484092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.484092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.829934 (E_RNA) where: Base-Base interactions energy: -440.979 where: short stacking energy: -175.696 Base-Backbone interact. energy: -1.653 local terms energy: -233.198052 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1040.064341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.064341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.038671 (E_RNA) where: Base-Base interactions energy: -721.210 where: short stacking energy: -304.600 Base-Backbone interact. energy: -0.538 local terms energy: -323.290787 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -65.414 flat angles C4'-P-C4' energy: -69.304 flat angles P-C4'-P energy: -47.850 tors. eta vs tors. theta energy: -88.478 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1021.518036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.518036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.512793 (E_RNA) where: Base-Base interactions energy: -716.903 where: short stacking energy: -300.361 Base-Backbone interact. energy: -3.336 local terms energy: -303.273153 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -59.107 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -83.201 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -995.832481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.832481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.289227 (E_RNA) where: Base-Base interactions energy: -692.296 where: short stacking energy: -283.301 Base-Backbone interact. energy: -0.417 local terms energy: -303.576061 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -68.493 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -80.957 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -948.558760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.558760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.718414 (E_RNA) where: Base-Base interactions energy: -641.323 where: short stacking energy: -272.259 Base-Backbone interact. energy: -0.440 local terms energy: -306.955628 where: bonds (distance) C4'-P energy: -57.356 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -62.842 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -83.059 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: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -911.573622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.573622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.702720 (E_RNA) where: Base-Base interactions energy: -629.407 where: short stacking energy: -254.891 Base-Backbone interact. energy: -2.835 local terms energy: -282.460269 where: bonds (distance) C4'-P energy: -61.170 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -74.068 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -886.758473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.758473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.940217 (E_RNA) where: Base-Base interactions energy: -617.736 where: short stacking energy: -268.519 Base-Backbone interact. energy: -0.086 local terms energy: -271.118668 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -72.846 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -842.509320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.509320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.548765 (E_RNA) where: Base-Base interactions energy: -598.114 where: short stacking energy: -257.365 Base-Backbone interact. energy: -2.219 local terms energy: -244.216522 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -68.872 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -745.492327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.492327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.071383 (E_RNA) where: Base-Base interactions energy: -506.991 where: short stacking energy: -204.789 Base-Backbone interact. energy: 0.915 local terms energy: -241.995686 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -715.888455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.888455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.457937 (E_RNA) where: Base-Base interactions energy: -478.728 where: short stacking energy: -204.524 Base-Backbone interact. energy: 0.408 local terms energy: -243.138015 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -714.213421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.213421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.320785 (E_RNA) where: Base-Base interactions energy: -483.224 where: short stacking energy: -208.777 Base-Backbone interact. energy: 5.762 local terms energy: -238.858674 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1034.088921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.088921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.167668 (E_RNA) where: Base-Base interactions energy: -719.950 where: short stacking energy: -310.847 Base-Backbone interact. energy: -0.625 local terms energy: -317.593456 where: bonds (distance) C4'-P energy: -59.132 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -63.440 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -90.911 Dist. restrs. and SS energy: 4.079 (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: 265 Temperature: 0.950000 Total energy: -1015.493670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.493670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.639229 (E_RNA) where: Base-Base interactions energy: -714.031 where: short stacking energy: -292.379 Base-Backbone interact. energy: -0.950 local terms energy: -302.658389 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -45.760 tors. eta vs tors. theta energy: -79.214 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -967.648825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.648825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.156441 (E_RNA) where: Base-Base interactions energy: -676.858 where: short stacking energy: -294.982 Base-Backbone interact. energy: -1.866 local terms energy: -289.433263 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -85.870 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -943.570953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.570953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.370759 (E_RNA) where: Base-Base interactions energy: -654.998 where: short stacking energy: -277.418 Base-Backbone interact. energy: -1.097 local terms energy: -289.275977 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -65.014 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -85.093 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -956.720169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.720169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.061495 (E_RNA) where: Base-Base interactions energy: -649.419 where: short stacking energy: -294.510 Base-Backbone interact. energy: -1.395 local terms energy: -306.247316 where: bonds (distance) C4'-P energy: -55.939 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -67.990 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -84.822 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -910.237661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.237661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.218264 (E_RNA) where: Base-Base interactions energy: -641.719 where: short stacking energy: -281.891 Base-Backbone interact. energy: -1.249 local terms energy: -269.250316 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -81.599 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -777.182958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.182958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.226973 (E_RNA) where: Base-Base interactions energy: -542.144 where: short stacking energy: -238.180 Base-Backbone interact. energy: -0.437 local terms energy: -236.645647 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -735.407543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.407543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.648832 (E_RNA) where: Base-Base interactions energy: -485.027 where: short stacking energy: -206.575 Base-Backbone interact. energy: -0.645 local terms energy: -251.976993 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -66.772 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -710.858212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.858212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.857376 (E_RNA) where: Base-Base interactions energy: -489.834 where: short stacking energy: -190.161 Base-Backbone interact. energy: -0.729 local terms energy: -223.294049 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 2.999 (S_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: 265 Temperature: 1.350000 Total energy: -671.839474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.839474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.662373 (E_RNA) where: Base-Base interactions energy: -459.857 where: short stacking energy: -181.465 Base-Backbone interact. energy: -2.707 local terms energy: -211.098459 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1033.138080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.138080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.064964 (E_RNA) where: Base-Base interactions energy: -725.542 where: short stacking energy: -303.813 Base-Backbone interact. energy: -1.600 local terms energy: -307.922900 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -58.158 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -92.308 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1022.582421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.582421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.339827 (E_RNA) where: Base-Base interactions energy: -711.808 where: short stacking energy: -307.273 Base-Backbone interact. energy: -0.979 local terms energy: -314.552945 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -67.483 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -91.810 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -973.153092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.153092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.163761 (E_RNA) where: Base-Base interactions energy: -677.023 where: short stacking energy: -280.540 Base-Backbone interact. energy: -1.491 local terms energy: -296.650018 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -81.569 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -984.540789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.540789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.905262 (E_RNA) where: Base-Base interactions energy: -673.894 where: short stacking energy: -281.270 Base-Backbone interact. energy: -1.064 local terms energy: -309.947313 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -67.417 flat angles P-C4'-P energy: -50.627 tors. eta vs tors. theta energy: -81.099 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -954.686612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.686612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.016956 (E_RNA) where: Base-Base interactions energy: -656.253 where: short stacking energy: -280.713 Base-Backbone interact. energy: -0.618 local terms energy: -298.145638 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -48.652 tors. eta vs tors. theta energy: -87.787 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -904.120476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.120476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.754879 (E_RNA) where: Base-Base interactions energy: -624.019 where: short stacking energy: -268.668 Base-Backbone interact. energy: -0.332 local terms energy: -283.403658 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -77.769 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -815.132528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.132528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.308762 (E_RNA) where: Base-Base interactions energy: -548.549 where: short stacking energy: -228.767 Base-Backbone interact. energy: -1.294 local terms energy: -267.464960 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -47.939 tors. eta vs tors. theta energy: -67.836 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -776.395160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.395160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.847836 (E_RNA) where: Base-Base interactions energy: -532.105 where: short stacking energy: -232.200 Base-Backbone interact. energy: -0.551 local terms energy: -246.191926 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -688.864039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.864039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.257106 (E_RNA) where: Base-Base interactions energy: -477.525 where: short stacking energy: -197.118 Base-Backbone interact. energy: -0.442 local terms energy: -216.289571 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -678.306619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.306619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.154597 (E_RNA) where: Base-Base interactions energy: -461.191 where: short stacking energy: -212.148 Base-Backbone interact. energy: 1.309 local terms energy: -219.272809 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -55.256 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1037.154360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.154360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.856991 (E_RNA) where: Base-Base interactions energy: -711.616 where: short stacking energy: -299.887 Base-Backbone interact. energy: -1.177 local terms energy: -327.064557 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -75.003 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -93.757 Dist. restrs. and SS energy: 2.703 (S_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: 267 Temperature: 0.950000 Total energy: -1021.860747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.860747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.407353 (E_RNA) where: Base-Base interactions energy: -704.621 where: short stacking energy: -314.761 Base-Backbone interact. energy: -3.029 local terms energy: -318.757134 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -66.598 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -94.735 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -975.988635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.988635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.196203 (E_RNA) where: Base-Base interactions energy: -669.136 where: short stacking energy: -283.721 Base-Backbone interact. energy: -0.187 local terms energy: -308.873261 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -81.017 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: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -973.546848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.546848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.532981 (E_RNA) where: Base-Base interactions energy: -677.903 where: short stacking energy: -286.942 Base-Backbone interact. energy: -0.295 local terms energy: -296.334708 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -63.443 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -78.450 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: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -964.156122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.156122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.397559 (E_RNA) where: Base-Base interactions energy: -656.686 where: short stacking energy: -275.582 Base-Backbone interact. energy: -0.902 local terms energy: -306.808816 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -86.151 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -901.677618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.677618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.576767 (E_RNA) where: Base-Base interactions energy: -622.603 where: short stacking energy: -273.845 Base-Backbone interact. energy: -1.471 local terms energy: -280.502722 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -86.191 Dist. restrs. and SS energy: 2.899 (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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -768.572988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.572988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.597329 (E_RNA) where: Base-Base interactions energy: -505.689 where: short stacking energy: -201.760 Base-Backbone interact. energy: -1.226 local terms energy: -265.681835 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -61.314 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -59.579 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -795.666046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.666046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.267302 (E_RNA) where: Base-Base interactions energy: -547.957 where: short stacking energy: -242.347 Base-Backbone interact. energy: -0.890 local terms energy: -248.420364 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -652.987580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.987580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.780210 (E_RNA) where: Base-Base interactions energy: -433.978 where: short stacking energy: -187.627 Base-Backbone interact. energy: -0.726 local terms energy: -227.076489 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -692.568742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.568742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.121023 (E_RNA) where: Base-Base interactions energy: -477.998 where: short stacking energy: -201.312 Base-Backbone interact. energy: -0.061 local terms energy: -217.062778 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1030.926902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.926902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.749203 (E_RNA) where: Base-Base interactions energy: -731.241 where: short stacking energy: -320.230 Base-Backbone interact. energy: -0.944 local terms energy: -301.564558 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -61.255 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -92.580 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1029.216783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.216783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.645144 (E_RNA) where: Base-Base interactions energy: -710.714 where: short stacking energy: -305.007 Base-Backbone interact. energy: -0.462 local terms energy: -320.469062 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -64.137 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -91.947 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1009.394775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.394775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.636756 (E_RNA) where: Base-Base interactions energy: -697.565 where: short stacking energy: -296.228 Base-Backbone interact. energy: -2.939 local terms energy: -309.133069 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -71.907 flat angles P-C4'-P energy: -50.282 tors. eta vs tors. theta energy: -86.197 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -959.135456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.135456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.780799 (E_RNA) where: Base-Base interactions energy: -693.543 where: short stacking energy: -280.723 Base-Backbone interact. energy: -0.860 local terms energy: -267.377484 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -77.234 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -939.189804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.189804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.419377 (E_RNA) where: Base-Base interactions energy: -656.254 where: short stacking energy: -280.750 Base-Backbone interact. energy: -0.837 local terms energy: -282.328168 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -78.543 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -895.159590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.159590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.005344 (E_RNA) where: Base-Base interactions energy: -620.078 where: short stacking energy: -253.597 Base-Backbone interact. energy: 2.050 local terms energy: -279.977359 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -73.975 Dist. restrs. and SS energy: 2.846 (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: 268 Temperature: 1.200000 Total energy: -747.257613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.257613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.225981 (E_RNA) where: Base-Base interactions energy: -509.517 where: short stacking energy: -219.938 Base-Backbone interact. energy: -1.040 local terms energy: -239.668391 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -773.570332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.570332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.837313 (E_RNA) where: Base-Base interactions energy: -528.569 where: short stacking energy: -229.490 Base-Backbone interact. energy: -1.108 local terms energy: -247.159888 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -63.955 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -701.028025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.028025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.654624 (E_RNA) where: Base-Base interactions energy: -485.244 where: short stacking energy: -209.368 Base-Backbone interact. energy: -0.289 local terms energy: -216.121674 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -613.119827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.119827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.330489 (E_RNA) where: Base-Base interactions energy: -409.071 where: short stacking energy: -169.097 Base-Backbone interact. energy: 0.494 local terms energy: -216.753504 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 12.211 (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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1036.282485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.282485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.423100 (E_RNA) where: Base-Base interactions energy: -723.515 where: short stacking energy: -307.308 Base-Backbone interact. energy: -1.119 local terms energy: -315.788901 where: bonds (distance) C4'-P energy: -60.720 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -93.275 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1023.960031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.960031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.950129 (E_RNA) where: Base-Base interactions energy: -731.706 where: short stacking energy: -310.212 Base-Backbone interact. energy: -0.851 local terms energy: -293.392831 where: bonds (distance) C4'-P energy: -56.181 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -87.459 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -968.029334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.029334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.539298 (E_RNA) where: Base-Base interactions energy: -675.210 where: short stacking energy: -293.944 Base-Backbone interact. energy: -1.659 local terms energy: -291.669997 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -87.538 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: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -969.304593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.304593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.775464 (E_RNA) where: Base-Base interactions energy: -675.578 where: short stacking energy: -297.862 Base-Backbone interact. energy: -0.334 local terms energy: -293.863735 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -62.081 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -85.718 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -938.233795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.233795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.164671 (E_RNA) where: Base-Base interactions energy: -663.148 where: short stacking energy: -278.151 Base-Backbone interact. energy: 2.104 local terms energy: -279.121029 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -74.653 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -875.927533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.927533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.246146 (E_RNA) where: Base-Base interactions energy: -603.310 where: short stacking energy: -250.338 Base-Backbone interact. energy: -1.203 local terms energy: -272.733239 where: bonds (distance) C4'-P energy: -59.804 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -68.832 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -762.081133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.081133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.356595 (E_RNA) where: Base-Base interactions energy: -512.291 where: short stacking energy: -244.597 Base-Backbone interact. energy: 0.290 local terms energy: -253.356121 where: bonds (distance) C4'-P energy: -62.314 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -57.758 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -792.428614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.428614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.055964 (E_RNA) where: Base-Base interactions energy: -528.934 where: short stacking energy: -226.327 Base-Backbone interact. energy: -0.028 local terms energy: -264.094192 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -729.734526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.734526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.912693 (E_RNA) where: Base-Base interactions energy: -511.514 where: short stacking energy: -234.066 Base-Backbone interact. energy: 1.311 local terms energy: -222.710159 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -55.985 Dist. restrs. and SS energy: 3.178 (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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -623.166693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.166693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.322803 (E_RNA) where: Base-Base interactions energy: -425.662 where: short stacking energy: -182.768 Base-Backbone interact. energy: -1.588 local terms energy: -201.072478 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 5.156 (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: 270 Temperature: 0.900000 Total energy: -1051.929928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.929928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.166649 (E_RNA) where: Base-Base interactions energy: -743.065 where: short stacking energy: -317.165 Base-Backbone interact. energy: -0.958 local terms energy: -310.143927 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -67.129 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -91.353 Dist. restrs. and SS energy: 2.237 (S_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: 270 Temperature: 0.950000 Total energy: -1023.041089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.041089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.737613 (E_RNA) where: Base-Base interactions energy: -709.582 where: short stacking energy: -309.974 Base-Backbone interact. energy: -1.704 local terms energy: -315.451425 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -63.883 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -93.398 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -971.462507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.462507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.774955 (E_RNA) where: Base-Base interactions energy: -656.234 where: short stacking energy: -294.886 Base-Backbone interact. energy: -1.751 local terms energy: -313.790203 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -63.650 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -85.068 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: 270 Temperature: 1.050000 Total energy: -941.236652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.236652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.562005 (E_RNA) where: Base-Base interactions energy: -643.045 where: short stacking energy: -268.686 Base-Backbone interact. energy: -1.558 local terms energy: -296.959412 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -67.107 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -78.687 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -925.254453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.254453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.620571 (E_RNA) where: Base-Base interactions energy: -641.344 where: short stacking energy: -269.254 Base-Backbone interact. energy: -0.372 local terms energy: -285.904612 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -84.281 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -891.554438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.554438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.703032 (E_RNA) where: Base-Base interactions energy: -622.461 where: short stacking energy: -260.019 Base-Backbone interact. energy: -0.916 local terms energy: -270.325676 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -61.123 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -89.773 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -751.300555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.300555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.410824 (E_RNA) where: Base-Base interactions energy: -509.007 where: short stacking energy: -238.983 Base-Backbone interact. energy: -1.876 local terms energy: -243.527604 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -742.502140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.502140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.258166 (E_RNA) where: Base-Base interactions energy: -496.619 where: short stacking energy: -225.704 Base-Backbone interact. energy: -0.280 local terms energy: -246.358963 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -65.684 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: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -648.809002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.809002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.118719 (E_RNA) where: Base-Base interactions energy: -439.378 where: short stacking energy: -178.053 Base-Backbone interact. energy: 0.331 local terms energy: -214.071865 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -681.126423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.126423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.389875 (E_RNA) where: Base-Base interactions energy: -457.542 where: short stacking energy: -188.868 Base-Backbone interact. energy: -1.511 local terms energy: -225.336773 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -58.681 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1052.867599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.867599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.473612 (E_RNA) where: Base-Base interactions energy: -734.963 where: short stacking energy: -302.784 Base-Backbone interact. energy: -0.411 local terms energy: -319.099399 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -65.886 flat angles C4'-P-C4' energy: -65.245 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -92.619 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1011.658596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.658596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.544164 (E_RNA) where: Base-Base interactions energy: -706.801 where: short stacking energy: -288.255 Base-Backbone interact. energy: -0.623 local terms energy: -307.120282 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -96.371 Dist. restrs. and SS energy: 2.886 (S_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: 271 Temperature: 1.000000 Total energy: -969.780350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.780350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.283309 (E_RNA) where: Base-Base interactions energy: -666.762 where: short stacking energy: -287.987 Base-Backbone interact. energy: -1.051 local terms energy: -302.470661 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -61.658 flat angles C4'-P-C4' energy: -63.001 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -85.448 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -939.192317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.192317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.739409 (E_RNA) where: Base-Base interactions energy: -646.337 where: short stacking energy: -283.168 Base-Backbone interact. energy: -1.072 local terms energy: -294.330431 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -63.524 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -84.539 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -922.719969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.719969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.725284 (E_RNA) where: Base-Base interactions energy: -631.730 where: short stacking energy: -271.745 Base-Backbone interact. energy: -0.650 local terms energy: -293.345083 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -84.720 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -893.653763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.653763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.451172 (E_RNA) where: Base-Base interactions energy: -608.436 where: short stacking energy: -253.665 Base-Backbone interact. energy: -1.160 local terms energy: -286.855474 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -63.169 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -73.260 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -765.904370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.904370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.440871 (E_RNA) where: Base-Base interactions energy: -535.860 where: short stacking energy: -228.568 Base-Backbone interact. energy: -1.638 local terms energy: -230.942887 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -54.702 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -681.022473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.022473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.916647 (E_RNA) where: Base-Base interactions energy: -449.881 where: short stacking energy: -178.391 Base-Backbone interact. energy: -2.179 local terms energy: -238.855746 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 9.894 (S_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: 271 Temperature: 1.300000 Total energy: -725.380748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.380748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.596257 (E_RNA) where: Base-Base interactions energy: -488.009 where: short stacking energy: -214.704 Base-Backbone interact. energy: -0.503 local terms energy: -238.084135 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -62.878 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -663.350455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.350455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.216833 (E_RNA) where: Base-Base interactions energy: -464.345 where: short stacking energy: -193.612 Base-Backbone interact. energy: 2.679 local terms energy: -204.551272 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1048.311781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.311781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.169310 (E_RNA) where: Base-Base interactions energy: -740.919 where: short stacking energy: -314.353 Base-Backbone interact. energy: -1.467 local terms energy: -307.783224 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -88.238 Dist. restrs. and SS energy: 1.858 (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: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1008.899743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.899743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.056079 (E_RNA) where: Base-Base interactions energy: -700.868 where: short stacking energy: -308.819 Base-Backbone interact. energy: 0.019 local terms energy: -312.206196 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -92.828 Dist. restrs. and SS energy: 4.156 (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: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -977.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.020018 (E_RNA) where: Base-Base interactions energy: -689.669 where: short stacking energy: -302.077 Base-Backbone interact. energy: -0.766 local terms energy: -287.584944 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -86.984 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -947.364975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.364975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.631683 (E_RNA) where: Base-Base interactions energy: -651.183 where: short stacking energy: -277.424 Base-Backbone interact. energy: -0.714 local terms energy: -295.734437 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -59.644 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -83.127 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -929.549740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.549740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.400900 (E_RNA) where: Base-Base interactions energy: -661.092 where: short stacking energy: -277.680 Base-Backbone interact. energy: -0.443 local terms energy: -270.865746 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -44.837 tors. eta vs tors. theta energy: -80.501 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -883.293671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.293671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.202544 (E_RNA) where: Base-Base interactions energy: -602.913 where: short stacking energy: -257.474 Base-Backbone interact. energy: -0.592 local terms energy: -281.697393 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -74.109 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -783.927867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.927867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.357031 (E_RNA) where: Base-Base interactions energy: -540.967 where: short stacking energy: -232.233 Base-Backbone interact. energy: 0.018 local terms energy: -244.407912 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -692.612226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.612226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.034924 (E_RNA) where: Base-Base interactions energy: -467.471 where: short stacking energy: -217.124 Base-Backbone interact. energy: -2.480 local terms energy: -231.084088 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -732.497910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.497910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.385979 (E_RNA) where: Base-Base interactions energy: -495.092 where: short stacking energy: -208.021 Base-Backbone interact. energy: -0.301 local terms energy: -238.993441 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -54.650 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -625.536611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.536611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.195344 (E_RNA) where: Base-Base interactions energy: -431.257 where: short stacking energy: -185.576 Base-Backbone interact. energy: 0.956 local terms energy: -199.893839 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1054.777028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.777028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.797784 (E_RNA) where: Base-Base interactions energy: -754.490 where: short stacking energy: -321.108 Base-Backbone interact. energy: -1.389 local terms energy: -300.918551 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -64.129 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -90.371 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1033.519685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.519685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.042396 (E_RNA) where: Base-Base interactions energy: -709.214 where: short stacking energy: -306.937 Base-Backbone interact. energy: -2.004 local terms energy: -325.825245 where: bonds (distance) C4'-P energy: -54.744 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -72.344 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -90.124 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -982.229360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.229360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.814910 (E_RNA) where: Base-Base interactions energy: -670.749 where: short stacking energy: -281.966 Base-Backbone interact. energy: -2.340 local terms energy: -310.726651 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -58.823 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -45.544 tors. eta vs tors. theta energy: -87.291 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -936.057994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.057994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.609599 (E_RNA) where: Base-Base interactions energy: -631.973 where: short stacking energy: -275.659 Base-Backbone interact. energy: -1.625 local terms energy: -304.010988 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -85.311 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: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -926.904825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.904825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.082305 (E_RNA) where: Base-Base interactions energy: -644.860 where: short stacking energy: -272.594 Base-Backbone interact. energy: -1.474 local terms energy: -280.748847 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -79.612 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -882.602999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.602999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.095864 (E_RNA) where: Base-Base interactions energy: -594.793 where: short stacking energy: -241.283 Base-Backbone interact. energy: -1.643 local terms energy: -289.659293 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -61.200 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -78.204 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -765.299485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.299485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.994295 (E_RNA) where: Base-Base interactions energy: -516.461 where: short stacking energy: -222.026 Base-Backbone interact. energy: -1.347 local terms energy: -250.186764 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -66.346 Dist. restrs. and SS energy: 2.695 (S_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: 273 Temperature: 1.250000 Total energy: -741.215184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.215184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.450007 (E_RNA) where: Base-Base interactions energy: -509.953 where: short stacking energy: -221.737 Base-Backbone interact. energy: -0.808 local terms energy: -233.689426 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -63.364 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -51.683 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -692.610478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.610478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.994614 (E_RNA) where: Base-Base interactions energy: -470.066 where: short stacking energy: -220.829 Base-Backbone interact. energy: -0.806 local terms energy: -228.123105 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -628.438234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.438234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.452041 (E_RNA) where: Base-Base interactions energy: -409.598 where: short stacking energy: -174.082 Base-Backbone interact. energy: 0.105 local terms energy: -226.959680 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 8.014 (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: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1022.987022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.987022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.252318 (E_RNA) where: Base-Base interactions energy: -704.618 where: short stacking energy: -311.468 Base-Backbone interact. energy: -0.290 local terms energy: -322.344476 where: bonds (distance) C4'-P energy: -61.737 bonds (distance) P-C4' energy: -57.570 flat angles C4'-P-C4' energy: -64.102 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -95.153 Dist. restrs. and SS energy: 4.265 (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: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1011.668283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.668283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.251615 (E_RNA) where: Base-Base interactions energy: -707.247 where: short stacking energy: -289.707 Base-Backbone interact. energy: -2.019 local terms energy: -304.985553 where: bonds (distance) C4'-P energy: -60.970 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -86.799 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -977.241845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.241845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.595169 (E_RNA) where: Base-Base interactions energy: -686.149 where: short stacking energy: -292.686 Base-Backbone interact. energy: -1.162 local terms energy: -292.284477 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -79.613 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -953.170326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.170326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.526541 (E_RNA) where: Base-Base interactions energy: -650.248 where: short stacking energy: -273.883 Base-Backbone interact. energy: -1.430 local terms energy: -302.848562 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -60.741 flat angles C4'-P-C4' energy: -67.616 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -82.345 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -922.354452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.354452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.837279 (E_RNA) where: Base-Base interactions energy: -649.107 where: short stacking energy: -275.375 Base-Backbone interact. energy: -3.699 local terms energy: -270.031489 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -76.254 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -864.344579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.344579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.401224 (E_RNA) where: Base-Base interactions energy: -590.933 where: short stacking energy: -251.442 Base-Backbone interact. energy: -0.927 local terms energy: -274.541104 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -76.865 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -800.647098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.647098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.627325 (E_RNA) where: Base-Base interactions energy: -550.056 where: short stacking energy: -240.568 Base-Backbone interact. energy: -1.478 local terms energy: -251.093833 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -62.072 Dist. restrs. and SS energy: 1.980 (S_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: 274 Temperature: 1.250000 Total energy: -736.108831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.108831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.844302 (E_RNA) where: Base-Base interactions energy: -509.578 where: short stacking energy: -220.261 Base-Backbone interact. energy: 0.542 local terms energy: -229.808246 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -63.209 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -685.892133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.892133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.342149 (E_RNA) where: Base-Base interactions energy: -475.799 where: short stacking energy: -192.016 Base-Backbone interact. energy: -0.364 local terms energy: -214.179267 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 4.450 (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: 274 Temperature: 1.350000 Total energy: -667.016118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.016118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.192466 (E_RNA) where: Base-Base interactions energy: -446.619 where: short stacking energy: -192.893 Base-Backbone interact. energy: -0.777 local terms energy: -222.796144 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1020.972809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.972809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.433450 (E_RNA) where: Base-Base interactions energy: -706.390 where: short stacking energy: -314.531 Base-Backbone interact. energy: -1.146 local terms energy: -316.896749 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -58.992 flat angles C4'-P-C4' energy: -65.983 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -89.944 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1008.053625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.053625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.551627 (E_RNA) where: Base-Base interactions energy: -720.844 where: short stacking energy: -306.442 Base-Backbone interact. energy: -0.761 local terms energy: -288.947034 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -87.634 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: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -967.585453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.585453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.385845 (E_RNA) where: Base-Base interactions energy: -670.970 where: short stacking energy: -290.608 Base-Backbone interact. energy: -1.122 local terms energy: -300.293253 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -66.999 flat angles P-C4'-P energy: -47.384 tors. eta vs tors. theta energy: -85.847 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -950.058761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.058761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.436680 (E_RNA) where: Base-Base interactions energy: -666.210 where: short stacking energy: -277.321 Base-Backbone interact. energy: 5.872 local terms energy: -290.098585 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -80.520 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -921.751043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.751043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.853973 (E_RNA) where: Base-Base interactions energy: -648.736 where: short stacking energy: -281.258 Base-Backbone interact. energy: -1.131 local terms energy: -273.986786 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -88.115 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -881.319758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.319758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.225329 (E_RNA) where: Base-Base interactions energy: -622.789 where: short stacking energy: -267.281 Base-Backbone interact. energy: -1.451 local terms energy: -259.985751 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -75.464 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -811.189302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.189302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.342836 (E_RNA) where: Base-Base interactions energy: -573.563 where: short stacking energy: -240.646 Base-Backbone interact. energy: -0.394 local terms energy: -239.385403 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -64.966 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -716.093928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.093928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.774540 (E_RNA) where: Base-Base interactions energy: -490.542 where: short stacking energy: -218.507 Base-Backbone interact. energy: -0.910 local terms energy: -227.322213 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -740.480287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.480287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.086211 (E_RNA) where: Base-Base interactions energy: -519.189 where: short stacking energy: -225.001 Base-Backbone interact. energy: -1.893 local terms energy: -226.004350 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 6.606 (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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -710.756782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.756782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.910665 (E_RNA) where: Base-Base interactions energy: -477.450 where: short stacking energy: -210.271 Base-Backbone interact. energy: -1.177 local terms energy: -233.284401 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -58.456 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1034.661944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.661944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.604345 (E_RNA) where: Base-Base interactions energy: -732.800 where: short stacking energy: -312.773 Base-Backbone interact. energy: -0.482 local terms energy: -303.322439 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -46.771 tors. eta vs tors. theta energy: -89.577 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1022.244240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.244240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.208134 (E_RNA) where: Base-Base interactions energy: -715.372 where: short stacking energy: -319.374 Base-Backbone interact. energy: -1.550 local terms energy: -309.285677 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -93.789 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -978.156418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.156418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.084740 (E_RNA) where: Base-Base interactions energy: -687.554 where: short stacking energy: -292.599 Base-Backbone interact. energy: -1.902 local terms energy: -290.628366 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -70.174 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -80.632 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -955.461391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.461391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.608984 (E_RNA) where: Base-Base interactions energy: -667.337 where: short stacking energy: -286.151 Base-Backbone interact. energy: -1.989 local terms energy: -286.282451 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -61.652 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -79.316 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -911.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.780913 (E_RNA) where: Base-Base interactions energy: -624.793 where: short stacking energy: -271.476 Base-Backbone interact. energy: -1.343 local terms energy: -286.645325 where: bonds (distance) C4'-P energy: -57.990 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -60.798 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -76.722 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -902.443895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.443895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.332003 (E_RNA) where: Base-Base interactions energy: -633.371 where: short stacking energy: -272.308 Base-Backbone interact. energy: -1.654 local terms energy: -269.307282 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -79.483 Dist. restrs. and SS energy: 1.888 (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: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -808.293978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.293978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.052981 (E_RNA) where: Base-Base interactions energy: -545.521 where: short stacking energy: -225.196 Base-Backbone interact. energy: -1.209 local terms energy: -264.323820 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -66.616 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -734.982488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.982488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.881208 (E_RNA) where: Base-Base interactions energy: -486.555 where: short stacking energy: -210.464 Base-Backbone interact. energy: 0.065 local terms energy: -250.391324 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -58.847 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: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -745.680269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.680269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.839608 (E_RNA) where: Base-Base interactions energy: -516.661 where: short stacking energy: -218.997 Base-Backbone interact. energy: -0.528 local terms energy: -229.650190 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -63.556 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -729.577817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.577817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.978747 (E_RNA) where: Base-Base interactions energy: -509.765 where: short stacking energy: -220.110 Base-Backbone interact. energy: 1.286 local terms energy: -225.499829 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: 4.401 (S_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: 277 Temperature: 0.900000 Total energy: -1048.539835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.539835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.333518 (E_RNA) where: Base-Base interactions energy: -733.980 where: short stacking energy: -309.788 Base-Backbone interact. energy: -1.254 local terms energy: -315.099626 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -58.613 flat angles C4'-P-C4' energy: -68.211 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -89.359 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -986.806648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.806648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.828194 (E_RNA) where: Base-Base interactions energy: -693.800 where: short stacking energy: -300.062 Base-Backbone interact. energy: -0.483 local terms energy: -294.544597 where: bonds (distance) C4'-P energy: -61.381 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -81.916 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -996.119672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.119672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.578920 (E_RNA) where: Base-Base interactions energy: -705.003 where: short stacking energy: -306.880 Base-Backbone interact. energy: -0.131 local terms energy: -295.444613 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -89.368 Dist. restrs. and SS energy: 4.459 (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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -945.948208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.948208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.795993 (E_RNA) where: Base-Base interactions energy: -648.632 where: short stacking energy: -268.603 Base-Backbone interact. energy: -0.100 local terms energy: -299.064258 where: bonds (distance) C4'-P energy: -62.737 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -79.435 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -906.071471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.071471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.486860 (E_RNA) where: Base-Base interactions energy: -619.416 where: short stacking energy: -254.425 Base-Backbone interact. energy: -2.038 local terms energy: -286.033025 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -80.337 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -889.975605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.975605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.941870 (E_RNA) where: Base-Base interactions energy: -639.774 where: short stacking energy: -274.152 Base-Backbone interact. energy: -0.539 local terms energy: -251.629183 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -78.536 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -802.486946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.486946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.664658 (E_RNA) where: Base-Base interactions energy: -557.892 where: short stacking energy: -238.433 Base-Backbone interact. energy: -0.980 local terms energy: -245.792310 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -763.568893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.568893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.182533 (E_RNA) where: Base-Base interactions energy: -517.429 where: short stacking energy: -229.642 Base-Backbone interact. energy: -2.532 local terms energy: -245.220976 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -55.168 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -727.078612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.078612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.037635 (E_RNA) where: Base-Base interactions energy: -483.120 where: short stacking energy: -216.513 Base-Backbone interact. energy: 0.417 local terms energy: -247.334813 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -60.236 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -675.901693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.901693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.629769 (E_RNA) where: Base-Base interactions energy: -443.833 where: short stacking energy: -199.095 Base-Backbone interact. energy: -1.687 local terms energy: -235.109790 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -59.184 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1019.157720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.157720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.469072 (E_RNA) where: Base-Base interactions energy: -695.211 where: short stacking energy: -312.200 Base-Backbone interact. energy: -1.226 local terms energy: -326.032214 where: bonds (distance) C4'-P energy: -63.879 bonds (distance) P-C4' energy: -62.951 flat angles C4'-P-C4' energy: -64.171 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -90.324 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1022.802858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.802858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.396147 (E_RNA) where: Base-Base interactions energy: -709.334 where: short stacking energy: -298.665 Base-Backbone interact. energy: -1.628 local terms energy: -313.433803 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -48.411 tors. eta vs tors. theta energy: -87.895 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -994.038947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.038947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.176304 (E_RNA) where: Base-Base interactions energy: -699.617 where: short stacking energy: -287.934 Base-Backbone interact. energy: -1.164 local terms energy: -298.395770 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -84.766 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -913.986810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.986810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.069094 (E_RNA) where: Base-Base interactions energy: -628.131 where: short stacking energy: -264.564 Base-Backbone interact. energy: -1.075 local terms energy: -286.862943 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -61.759 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -81.682 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -928.688430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.688430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.818447 (E_RNA) where: Base-Base interactions energy: -646.057 where: short stacking energy: -267.177 Base-Backbone interact. energy: -0.843 local terms energy: -284.918357 where: bonds (distance) C4'-P energy: -55.178 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -71.753 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -902.595990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.595990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.685975 (E_RNA) where: Base-Base interactions energy: -627.141 where: short stacking energy: -256.119 Base-Backbone interact. energy: -0.301 local terms energy: -276.244055 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -71.314 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: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -793.223754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.223754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.176173 (E_RNA) where: Base-Base interactions energy: -544.657 where: short stacking energy: -228.626 Base-Backbone interact. energy: -2.481 local terms energy: -247.038285 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -60.631 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: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -754.769003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.769003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.124872 (E_RNA) where: Base-Base interactions energy: -494.249 where: short stacking energy: -206.669 Base-Backbone interact. energy: -3.499 local terms energy: -259.376960 where: bonds (distance) C4'-P energy: -57.970 bonds (distance) P-C4' energy: -58.470 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -54.507 Dist. restrs. and SS energy: 2.356 (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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -682.351273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.351273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.952889 (E_RNA) where: Base-Base interactions energy: -460.779 where: short stacking energy: -181.206 Base-Backbone interact. energy: 1.264 local terms energy: -226.437468 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -58.454 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -665.716857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.716857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.922383 (E_RNA) where: Base-Base interactions energy: -444.740 where: short stacking energy: -197.354 Base-Backbone interact. energy: 0.633 local terms energy: -227.814645 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -53.804 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1026.376796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.376796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.949250 (E_RNA) where: Base-Base interactions energy: -718.785 where: short stacking energy: -320.443 Base-Backbone interact. energy: -2.515 local terms energy: -306.649515 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -64.233 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -82.900 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1022.906601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.906601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.795642 (E_RNA) where: Base-Base interactions energy: -705.054 where: short stacking energy: -299.724 Base-Backbone interact. energy: -0.980 local terms energy: -318.762095 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -68.273 flat angles P-C4'-P energy: -48.943 tors. eta vs tors. theta energy: -92.078 Dist. restrs. and SS energy: 1.889 (S_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: 279 Temperature: 1.000000 Total energy: -1012.373713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.373713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.590355 (E_RNA) where: Base-Base interactions energy: -702.624 where: short stacking energy: -298.922 Base-Backbone interact. energy: -2.401 local terms energy: -311.565636 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -60.867 flat angles C4'-P-C4' energy: -66.067 flat angles P-C4'-P energy: -44.182 tors. eta vs tors. theta energy: -85.721 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -943.288935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.288935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.158694 (E_RNA) where: Base-Base interactions energy: -659.038 where: short stacking energy: -285.545 Base-Backbone interact. energy: -0.954 local terms energy: -285.166122 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -78.454 Dist. restrs. and SS energy: 1.870 (S_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: 279 Temperature: 1.100000 Total energy: -906.696354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.696354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.956220 (E_RNA) where: Base-Base interactions energy: -638.119 where: short stacking energy: -273.757 Base-Backbone interact. energy: -0.685 local terms energy: -268.151789 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -78.007 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: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -901.429036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.429036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.620294 (E_RNA) where: Base-Base interactions energy: -619.150 where: short stacking energy: -260.711 Base-Backbone interact. energy: 0.394 local terms energy: -284.864689 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -85.999 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -804.901555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.901555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.622147 (E_RNA) where: Base-Base interactions energy: -547.944 where: short stacking energy: -233.530 Base-Backbone interact. energy: -0.682 local terms energy: -256.996119 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -745.758575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.758575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.125698 (E_RNA) where: Base-Base interactions energy: -496.521 where: short stacking energy: -218.969 Base-Backbone interact. energy: -1.185 local terms energy: -251.419526 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -717.408758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.408758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.143150 (E_RNA) where: Base-Base interactions energy: -483.951 where: short stacking energy: -197.748 Base-Backbone interact. energy: 2.965 local terms energy: -238.157430 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -59.934 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -621.020750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.020750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.541883 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -179.294 Base-Backbone interact. energy: 1.390 local terms energy: -209.083484 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1018.778956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.778956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.095993 (E_RNA) where: Base-Base interactions energy: -710.569 where: short stacking energy: -303.477 Base-Backbone interact. energy: -0.901 local terms energy: -309.625848 where: bonds (distance) C4'-P energy: -62.750 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -66.270 flat angles P-C4'-P energy: -50.412 tors. eta vs tors. theta energy: -81.984 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: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1032.944130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.944130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.264445 (E_RNA) where: Base-Base interactions energy: -737.559 where: short stacking energy: -314.148 Base-Backbone interact. energy: 1.502 local terms energy: -299.207169 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -88.486 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -964.802383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.802383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.586607 (E_RNA) where: Base-Base interactions energy: -679.626 where: short stacking energy: -296.689 Base-Backbone interact. energy: -0.774 local terms energy: -286.186985 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -81.484 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: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -992.101235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.101235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.632805 (E_RNA) where: Base-Base interactions energy: -709.351 where: short stacking energy: -303.258 Base-Backbone interact. energy: -2.527 local terms energy: -284.753927 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -85.120 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -896.875848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.875848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.642007 (E_RNA) where: Base-Base interactions energy: -615.985 where: short stacking energy: -284.472 Base-Backbone interact. energy: -1.883 local terms energy: -280.773951 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -82.187 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -915.465812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.465812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.582893 (E_RNA) where: Base-Base interactions energy: -650.756 where: short stacking energy: -285.601 Base-Backbone interact. energy: 0.832 local terms energy: -267.658436 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -59.254 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -81.502 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -804.987498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.987498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.522109 (E_RNA) where: Base-Base interactions energy: -530.549 where: short stacking energy: -231.465 Base-Backbone interact. energy: -1.600 local terms energy: -273.373317 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -70.620 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: 280 Temperature: 1.250000 Total energy: -757.526800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.526800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.099011 (E_RNA) where: Base-Base interactions energy: -511.997 where: short stacking energy: -221.740 Base-Backbone interact. energy: -0.301 local terms energy: -247.800925 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -62.469 Dist. restrs. and SS energy: 2.572 (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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -736.607608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.607608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.577045 (E_RNA) where: Base-Base interactions energy: -506.477 where: short stacking energy: -213.613 Base-Backbone interact. energy: 3.161 local terms energy: -234.260318 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -59.375 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: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -691.276242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.276242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.063162 (E_RNA) where: Base-Base interactions energy: -471.228 where: short stacking energy: -211.103 Base-Backbone interact. energy: -0.449 local terms energy: -220.386685 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1026.795995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.795995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.090433 (E_RNA) where: Base-Base interactions energy: -705.645 where: short stacking energy: -301.256 Base-Backbone interact. energy: -1.801 local terms energy: -321.644175 where: bonds (distance) C4'-P energy: -60.186 bonds (distance) P-C4' energy: -61.002 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -89.391 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1029.392955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.392955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.113426 (E_RNA) where: Base-Base interactions energy: -729.117 where: short stacking energy: -306.214 Base-Backbone interact. energy: 0.689 local terms energy: -302.685841 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -87.555 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -982.779897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.779897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.566681 (E_RNA) where: Base-Base interactions energy: -694.361 where: short stacking energy: -307.994 Base-Backbone interact. energy: -0.948 local terms energy: -289.257579 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -90.634 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -987.425340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.425340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.808348 (E_RNA) where: Base-Base interactions energy: -686.939 where: short stacking energy: -291.428 Base-Backbone interact. energy: -2.475 local terms energy: -303.393743 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -54.323 tors. eta vs tors. theta energy: -79.438 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -887.937313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.937313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.653523 (E_RNA) where: Base-Base interactions energy: -614.496 where: short stacking energy: -259.830 Base-Backbone interact. energy: -0.397 local terms energy: -274.760167 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -76.427 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: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -891.100920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.100920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.864959 (E_RNA) where: Base-Base interactions energy: -618.150 where: short stacking energy: -275.072 Base-Backbone interact. energy: -0.538 local terms energy: -274.177018 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -78.886 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -781.914720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.914720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.543475 (E_RNA) where: Base-Base interactions energy: -526.120 where: short stacking energy: -224.866 Base-Backbone interact. energy: -1.084 local terms energy: -255.338808 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -64.769 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: 281 Temperature: 1.250000 Total energy: -735.065085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.065085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.760297 (E_RNA) where: Base-Base interactions energy: -486.480 where: short stacking energy: -216.393 Base-Backbone interact. energy: -1.592 local terms energy: -247.688117 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -65.396 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -744.660519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.660519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.983500 (E_RNA) where: Base-Base interactions energy: -516.174 where: short stacking energy: -216.073 Base-Backbone interact. energy: -0.000 local terms energy: -228.809015 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -653.305634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.305634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.126776 (E_RNA) where: Base-Base interactions energy: -445.142 where: short stacking energy: -194.256 Base-Backbone interact. energy: 1.185 local terms energy: -210.169818 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -38.085 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: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1035.601839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.601839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.661133 (E_RNA) where: Base-Base interactions energy: -726.765 where: short stacking energy: -311.613 Base-Backbone interact. energy: -1.235 local terms energy: -309.660978 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -83.964 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1004.590704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.590704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.618486 (E_RNA) where: Base-Base interactions energy: -696.305 where: short stacking energy: -296.684 Base-Backbone interact. energy: -0.502 local terms energy: -309.811409 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -45.582 tors. eta vs tors. theta energy: -88.113 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -972.975812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.975812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.821075 (E_RNA) where: Base-Base interactions energy: -660.341 where: short stacking energy: -282.806 Base-Backbone interact. energy: -0.044 local terms energy: -314.435936 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -69.007 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -87.276 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -977.750224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.750224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.299018 (E_RNA) where: Base-Base interactions energy: -704.435 where: short stacking energy: -285.048 Base-Backbone interact. energy: -0.039 local terms energy: -276.824520 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -78.872 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -898.265169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.265169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.813720 (E_RNA) where: Base-Base interactions energy: -625.358 where: short stacking energy: -269.525 Base-Backbone interact. energy: -1.675 local terms energy: -271.780680 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -73.250 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -898.786723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.786723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.115047 (E_RNA) where: Base-Base interactions energy: -633.293 where: short stacking energy: -257.473 Base-Backbone interact. energy: -0.498 local terms energy: -267.324404 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -75.403 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -814.369054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.369054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.633591 (E_RNA) where: Base-Base interactions energy: -537.930 where: short stacking energy: -233.609 Base-Backbone interact. energy: -1.898 local terms energy: -275.805588 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -69.749 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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -741.529049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.529049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.572136 (E_RNA) where: Base-Base interactions energy: -490.640 where: short stacking energy: -209.109 Base-Backbone interact. energy: -0.519 local terms energy: -253.413223 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -707.758754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.758754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.076382 (E_RNA) where: Base-Base interactions energy: -494.000 where: short stacking energy: -198.241 Base-Backbone interact. energy: 2.269 local terms energy: -218.345131 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -651.060439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.060439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.767420 (E_RNA) where: Base-Base interactions energy: -454.378 where: short stacking energy: -178.796 Base-Backbone interact. energy: -1.250 local terms energy: -196.139695 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1032.131583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.131583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.911575 (E_RNA) where: Base-Base interactions energy: -723.038 where: short stacking energy: -293.752 Base-Backbone interact. energy: -0.687 local terms energy: -310.186059 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -59.476 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -52.126 tors. eta vs tors. theta energy: -78.775 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -980.818081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.818081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.803913 (E_RNA) where: Base-Base interactions energy: -687.271 where: short stacking energy: -299.351 Base-Backbone interact. energy: -0.563 local terms energy: -294.970402 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -63.029 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -90.266 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -958.177486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.177486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.037146 (E_RNA) where: Base-Base interactions energy: -660.699 where: short stacking energy: -286.038 Base-Backbone interact. energy: -0.046 local terms energy: -299.291718 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -63.121 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -82.452 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -976.056342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.056342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.790652 (E_RNA) where: Base-Base interactions energy: -670.205 where: short stacking energy: -293.224 Base-Backbone interact. energy: -1.003 local terms energy: -309.582761 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -64.044 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -89.292 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -924.012102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.012102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.768683 (E_RNA) where: Base-Base interactions energy: -627.532 where: short stacking energy: -272.676 Base-Backbone interact. energy: -0.782 local terms energy: -297.454357 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -58.969 flat angles C4'-P-C4' energy: -58.250 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -86.186 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -900.258044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.258044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.544696 (E_RNA) where: Base-Base interactions energy: -639.682 where: short stacking energy: -259.618 Base-Backbone interact. energy: 0.805 local terms energy: -263.668357 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -69.089 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -766.543365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.543365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.271472 (E_RNA) where: Base-Base interactions energy: -512.781 where: short stacking energy: -212.977 Base-Backbone interact. energy: 2.440 local terms energy: -258.930775 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -733.139078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.139078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.499990 (E_RNA) where: Base-Base interactions energy: -486.216 where: short stacking energy: -196.855 Base-Backbone interact. energy: -2.441 local terms energy: -246.843347 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -65.223 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -684.419680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.419680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.254899 (E_RNA) where: Base-Base interactions energy: -472.650 where: short stacking energy: -200.892 Base-Backbone interact. energy: 1.967 local terms energy: -217.571643 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -641.359898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.359898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.158748 (E_RNA) where: Base-Base interactions energy: -447.290 where: short stacking energy: -191.546 Base-Backbone interact. energy: -0.656 local terms energy: -195.213652 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1020.032024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.032024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.798952 (E_RNA) where: Base-Base interactions energy: -709.620 where: short stacking energy: -303.723 Base-Backbone interact. energy: -1.118 local terms energy: -311.061714 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -65.034 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -87.374 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1011.652470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.652470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.311303 (E_RNA) where: Base-Base interactions energy: -707.334 where: short stacking energy: -286.091 Base-Backbone interact. energy: -0.386 local terms energy: -305.591185 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -65.770 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -78.371 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -955.417072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.417072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.670074 (E_RNA) where: Base-Base interactions energy: -660.010 where: short stacking energy: -300.251 Base-Backbone interact. energy: 0.129 local terms energy: -297.789849 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -85.194 Dist. restrs. and SS energy: 2.253 (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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -985.517752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.517752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.497497 (E_RNA) where: Base-Base interactions energy: -686.719 where: short stacking energy: -290.821 Base-Backbone interact. energy: -3.440 local terms energy: -301.338494 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -66.523 flat angles P-C4'-P energy: -46.453 tors. eta vs tors. theta energy: -85.837 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -919.045744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.045744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.558968 (E_RNA) where: Base-Base interactions energy: -630.668 where: short stacking energy: -280.730 Base-Backbone interact. energy: -0.610 local terms energy: -288.280266 where: bonds (distance) C4'-P energy: -56.422 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -895.765389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.765389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.675312 (E_RNA) where: Base-Base interactions energy: -624.445 where: short stacking energy: -247.326 Base-Backbone interact. energy: -1.091 local terms energy: -273.140003 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -745.307560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.307560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.035392 (E_RNA) where: Base-Base interactions energy: -502.493 where: short stacking energy: -219.681 Base-Backbone interact. energy: -0.544 local terms energy: -242.997969 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -60.378 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -717.794304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.794304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.800033 (E_RNA) where: Base-Base interactions energy: -496.046 where: short stacking energy: -208.474 Base-Backbone interact. energy: -0.349 local terms energy: -222.404587 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -55.984 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -704.124175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.124175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.646973 (E_RNA) where: Base-Base interactions energy: -483.152 where: short stacking energy: -203.495 Base-Backbone interact. energy: -2.597 local terms energy: -218.898470 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -50.645 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: 284 Temperature: 1.350000 Total energy: -663.023127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.023127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.958756 (E_RNA) where: Base-Base interactions energy: -455.588 where: short stacking energy: -190.557 Base-Backbone interact. energy: -1.535 local terms energy: -206.835261 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -36.436 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: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1012.618225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.618225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.876858 (E_RNA) where: Base-Base interactions energy: -694.543 where: short stacking energy: -308.161 Base-Backbone interact. energy: -1.235 local terms energy: -318.098903 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -56.315 flat angles C4'-P-C4' energy: -71.818 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -89.843 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1013.226278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.226278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.618568 (E_RNA) where: Base-Base interactions energy: -708.218 where: short stacking energy: -289.112 Base-Backbone interact. energy: -1.365 local terms energy: -306.034936 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -70.251 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -81.944 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -964.902875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.902875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.307670 (E_RNA) where: Base-Base interactions energy: -637.798 where: short stacking energy: -279.436 Base-Backbone interact. energy: -0.530 local terms energy: -327.980307 where: bonds (distance) C4'-P energy: -65.174 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -65.950 flat angles P-C4'-P energy: -52.033 tors. eta vs tors. theta energy: -87.941 Dist. restrs. and SS energy: 1.405 (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: 285 Temperature: 1.050000 Total energy: -978.455668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.455668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.283275 (E_RNA) where: Base-Base interactions energy: -676.450 where: short stacking energy: -291.524 Base-Backbone interact. energy: -0.326 local terms energy: -307.507409 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -60.490 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -88.497 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -915.579207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.579207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.123242 (E_RNA) where: Base-Base interactions energy: -636.273 where: short stacking energy: -281.453 Base-Backbone interact. energy: -0.093 local terms energy: -279.756745 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -83.862 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: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -892.326581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.326581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.291861 (E_RNA) where: Base-Base interactions energy: -626.896 where: short stacking energy: -251.047 Base-Backbone interact. energy: 1.754 local terms energy: -269.150409 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -72.392 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -759.050557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.050557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.691209 (E_RNA) where: Base-Base interactions energy: -523.815 where: short stacking energy: -225.257 Base-Backbone interact. energy: -1.818 local terms energy: -235.058283 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -752.794368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.794368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.532354 (E_RNA) where: Base-Base interactions energy: -501.819 where: short stacking energy: -201.516 Base-Backbone interact. energy: 0.947 local terms energy: -253.660663 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -61.229 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: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -700.624450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.624450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.417523 (E_RNA) where: Base-Base interactions energy: -480.570 where: short stacking energy: -206.127 Base-Backbone interact. energy: 0.659 local terms energy: -222.506944 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -692.485178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.485178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.990511 (E_RNA) where: Base-Base interactions energy: -454.027 where: short stacking energy: -189.027 Base-Backbone interact. energy: -0.442 local terms energy: -238.521410 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -47.407 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: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1038.597664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.597664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.928285 (E_RNA) where: Base-Base interactions energy: -723.107 where: short stacking energy: -300.386 Base-Backbone interact. energy: 1.401 local terms energy: -319.221748 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -66.053 flat angles C4'-P-C4' energy: -71.964 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -991.182152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.182152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.052188 (E_RNA) where: Base-Base interactions energy: -696.604 where: short stacking energy: -290.528 Base-Backbone interact. energy: -1.681 local terms energy: -294.767562 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -80.696 Dist. restrs. and SS energy: 1.870 (S_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: 286 Temperature: 1.000000 Total energy: -999.328877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.328877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.464858 (E_RNA) where: Base-Base interactions energy: -711.981 where: short stacking energy: -307.133 Base-Backbone interact. energy: 0.431 local terms energy: -294.914678 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -66.686 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -84.417 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -921.592367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.592367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.374671 (E_RNA) where: Base-Base interactions energy: -632.583 where: short stacking energy: -260.304 Base-Backbone interact. energy: -0.208 local terms energy: -291.584403 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -79.161 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -928.911552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.911552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.454709 (E_RNA) where: Base-Base interactions energy: -650.425 where: short stacking energy: -265.156 Base-Backbone interact. energy: 1.699 local terms energy: -280.728531 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -64.764 flat angles P-C4'-P energy: -49.253 tors. eta vs tors. theta energy: -75.034 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: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -877.051909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.051909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.956214 (E_RNA) where: Base-Base interactions energy: -613.811 where: short stacking energy: -262.296 Base-Backbone interact. energy: -0.662 local terms energy: -264.482644 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -68.409 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: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -788.257449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.257449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.281794 (E_RNA) where: Base-Base interactions energy: -543.664 where: short stacking energy: -227.164 Base-Backbone interact. energy: 0.177 local terms energy: -245.794951 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -67.325 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -737.058356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.058356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.642180 (E_RNA) where: Base-Base interactions energy: -492.876 where: short stacking energy: -203.255 Base-Backbone interact. energy: 1.330 local terms energy: -246.096358 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -54.829 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: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -710.162995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.162995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.851798 (E_RNA) where: Base-Base interactions energy: -485.491 where: short stacking energy: -213.141 Base-Backbone interact. energy: -0.336 local terms energy: -225.023975 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -60.111 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -691.512712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.512712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.515698 (E_RNA) where: Base-Base interactions energy: -469.214 where: short stacking energy: -194.615 Base-Backbone interact. energy: 1.446 local terms energy: -224.746977 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1040.323142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.323142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.684739 (E_RNA) where: Base-Base interactions energy: -740.442 where: short stacking energy: -300.975 Base-Backbone interact. energy: -2.277 local terms energy: -299.966078 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -61.373 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -46.895 tors. eta vs tors. theta energy: -81.345 Dist. restrs. and SS energy: 2.362 (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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1019.175223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.175223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.069263 (E_RNA) where: Base-Base interactions energy: -717.929 where: short stacking energy: -314.018 Base-Backbone interact. energy: -0.745 local terms energy: -306.395040 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -73.213 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -84.806 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -972.205261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.205261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.565870 (E_RNA) where: Base-Base interactions energy: -664.041 where: short stacking energy: -281.411 Base-Backbone interact. energy: -1.936 local terms energy: -308.589249 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -70.435 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -87.135 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -972.783134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.783134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.596265 (E_RNA) where: Base-Base interactions energy: -665.207 where: short stacking energy: -286.667 Base-Backbone interact. energy: -1.008 local terms energy: -307.380643 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -66.854 flat angles P-C4'-P energy: -50.089 tors. eta vs tors. theta energy: -87.385 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -930.412643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.412643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.181914 (E_RNA) where: Base-Base interactions energy: -647.549 where: short stacking energy: -277.065 Base-Backbone interact. energy: 1.099 local terms energy: -285.731567 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -77.634 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -918.737749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.737749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.173029 (E_RNA) where: Base-Base interactions energy: -643.997 where: short stacking energy: -270.805 Base-Backbone interact. energy: 0.416 local terms energy: -276.592419 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -82.437 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: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -815.186670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.186670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.490865 (E_RNA) where: Base-Base interactions energy: -533.668 where: short stacking energy: -238.121 Base-Backbone interact. energy: -0.616 local terms energy: -281.207023 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -734.460577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.460577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.236549 (E_RNA) where: Base-Base interactions energy: -514.856 where: short stacking energy: -225.987 Base-Backbone interact. energy: 4.546 local terms energy: -224.927238 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -59.459 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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -671.924006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.924006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.805697 (E_RNA) where: Base-Base interactions energy: -450.050 where: short stacking energy: -186.554 Base-Backbone interact. energy: -0.578 local terms energy: -223.177253 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -710.650984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.650984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.266435 (E_RNA) where: Base-Base interactions energy: -472.299 where: short stacking energy: -199.299 Base-Backbone interact. energy: 0.287 local terms energy: -241.254915 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1043.942376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.942376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.183699 (E_RNA) where: Base-Base interactions energy: -737.613 where: short stacking energy: -289.962 Base-Backbone interact. energy: -1.907 local terms energy: -306.663764 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -51.556 tors. eta vs tors. theta energy: -83.720 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1013.001658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.001658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.044401 (E_RNA) where: Base-Base interactions energy: -722.143 where: short stacking energy: -306.445 Base-Backbone interact. energy: 0.460 local terms energy: -299.360918 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -85.826 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -969.033242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.033242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.682685 (E_RNA) where: Base-Base interactions energy: -662.642 where: short stacking energy: -294.704 Base-Backbone interact. energy: -0.855 local terms energy: -306.185569 where: bonds (distance) C4'-P energy: -62.521 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -69.041 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -87.180 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -951.502557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.502557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.136695 (E_RNA) where: Base-Base interactions energy: -659.781 where: short stacking energy: -298.445 Base-Backbone interact. energy: -0.192 local terms energy: -294.164019 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -82.588 Dist. restrs. and SS energy: 2.634 (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: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -960.445906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.445906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.310304 (E_RNA) where: Base-Base interactions energy: -676.167 where: short stacking energy: -277.297 Base-Backbone interact. energy: -0.578 local terms energy: -286.565248 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -82.219 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -897.416263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.416263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.039566 (E_RNA) where: Base-Base interactions energy: -624.739 where: short stacking energy: -258.240 Base-Backbone interact. energy: -0.034 local terms energy: -275.265947 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -76.360 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -798.158058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.158058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.785502 (E_RNA) where: Base-Base interactions energy: -557.096 where: short stacking energy: -231.695 Base-Backbone interact. energy: -1.070 local terms energy: -240.618597 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -62.130 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: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -746.810603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.810603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.027613 (E_RNA) where: Base-Base interactions energy: -504.388 where: short stacking energy: -220.721 Base-Backbone interact. energy: -1.778 local terms energy: -241.861398 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -64.236 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: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -754.130811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.130811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.422541 (E_RNA) where: Base-Base interactions energy: -499.021 where: short stacking energy: -218.536 Base-Backbone interact. energy: -0.925 local terms energy: -254.476334 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -68.134 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -686.980212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.980212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.505181 (E_RNA) where: Base-Base interactions energy: -480.838 where: short stacking energy: -214.187 Base-Backbone interact. energy: 1.797 local terms energy: -208.464504 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -55.209 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: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1052.074390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.074390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.586709 (E_RNA) where: Base-Base interactions energy: -728.280 where: short stacking energy: -292.116 Base-Backbone interact. energy: -3.902 local terms energy: -322.404382 where: bonds (distance) C4'-P energy: -64.779 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -63.583 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -87.676 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1015.833743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.833743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.288615 (E_RNA) where: Base-Base interactions energy: -707.931 where: short stacking energy: -304.894 Base-Backbone interact. energy: -0.806 local terms energy: -313.551014 where: bonds (distance) C4'-P energy: -62.621 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -65.835 flat angles P-C4'-P energy: -48.094 tors. eta vs tors. theta energy: -85.871 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -963.949206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.949206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.585541 (E_RNA) where: Base-Base interactions energy: -672.469 where: short stacking energy: -280.850 Base-Backbone interact. energy: -1.728 local terms energy: -290.389004 where: bonds (distance) C4'-P energy: -55.673 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -80.132 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -972.471654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.471654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.211003 (E_RNA) where: Base-Base interactions energy: -671.358 where: short stacking energy: -280.612 Base-Backbone interact. energy: 0.603 local terms energy: -303.456069 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -65.993 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -85.772 Dist. restrs. and SS energy: 1.739 (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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -935.765289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.765289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.513696 (E_RNA) where: Base-Base interactions energy: -632.163 where: short stacking energy: -270.035 Base-Backbone interact. energy: -2.236 local terms energy: -304.113935 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -59.836 flat angles C4'-P-C4' energy: -62.896 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -81.182 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -903.420152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.420152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.631557 (E_RNA) where: Base-Base interactions energy: -637.717 where: short stacking energy: -270.984 Base-Backbone interact. energy: -0.653 local terms energy: -266.261296 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -76.890 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -748.707213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.707213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.082733 (E_RNA) where: Base-Base interactions energy: -504.852 where: short stacking energy: -215.286 Base-Backbone interact. energy: -0.726 local terms energy: -243.504306 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -762.925308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.925308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.866679 (E_RNA) where: Base-Base interactions energy: -497.387 where: short stacking energy: -215.478 Base-Backbone interact. energy: -0.490 local terms energy: -265.989633 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -59.872 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -63.888 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -765.371367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.371367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.733490 (E_RNA) where: Base-Base interactions energy: -529.669 where: short stacking energy: -223.093 Base-Backbone interact. energy: -0.511 local terms energy: -237.553396 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 2.362 (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: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -734.761435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.761435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.649773 (E_RNA) where: Base-Base interactions energy: -482.120 where: short stacking energy: -220.068 Base-Backbone interact. energy: -0.974 local terms energy: -252.555429 where: bonds (distance) C4'-P energy: -60.751 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1035.474588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.474588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.555824 (E_RNA) where: Base-Base interactions energy: -727.454 where: short stacking energy: -305.366 Base-Backbone interact. energy: 0.473 local terms energy: -310.575363 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -61.867 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -90.033 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1012.831386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.831386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.555727 (E_RNA) where: Base-Base interactions energy: -711.236 where: short stacking energy: -303.940 Base-Backbone interact. energy: -0.886 local terms energy: -306.433493 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -62.291 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -86.230 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -981.806639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.806639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.299113 (E_RNA) where: Base-Base interactions energy: -689.479 where: short stacking energy: -289.635 Base-Backbone interact. energy: -1.678 local terms energy: -293.141992 where: bonds (distance) C4'-P energy: -56.674 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -86.713 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -946.744410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.744410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.527919 (E_RNA) where: Base-Base interactions energy: -650.916 where: short stacking energy: -275.733 Base-Backbone interact. energy: -0.903 local terms energy: -295.709193 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -68.763 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -82.870 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: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -893.804396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.804396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.698514 (E_RNA) where: Base-Base interactions energy: -636.805 where: short stacking energy: -243.847 Base-Backbone interact. energy: 0.782 local terms energy: -258.676368 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -65.691 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: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -891.749849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.749849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.211069 (E_RNA) where: Base-Base interactions energy: -621.960 where: short stacking energy: -255.937 Base-Backbone interact. energy: -0.448 local terms energy: -270.803000 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -81.360 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -798.316551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.316551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.828864 (E_RNA) where: Base-Base interactions energy: -544.238 where: short stacking energy: -233.410 Base-Backbone interact. energy: -1.038 local terms energy: -253.553314 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -66.199 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -767.760721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.760721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.586411 (E_RNA) where: Base-Base interactions energy: -530.514 where: short stacking energy: -204.804 Base-Backbone interact. energy: -0.139 local terms energy: -237.933345 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -58.673 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: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -745.449813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.449813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.657639 (E_RNA) where: Base-Base interactions energy: -509.844 where: short stacking energy: -226.095 Base-Backbone interact. energy: 0.410 local terms energy: -238.223830 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -54.449 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -721.548317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.548317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.885115 (E_RNA) where: Base-Base interactions energy: -505.019 where: short stacking energy: -223.144 Base-Backbone interact. energy: 0.981 local terms energy: -218.847625 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -57.334 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1052.427360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.427360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.895935 (E_RNA) where: Base-Base interactions energy: -733.909 where: short stacking energy: -300.131 Base-Backbone interact. energy: -0.884 local terms energy: -320.102896 where: bonds (distance) C4'-P energy: -60.398 bonds (distance) P-C4' energy: -62.474 flat angles C4'-P-C4' energy: -65.281 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -88.386 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1013.987534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.987534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.227780 (E_RNA) where: Base-Base interactions energy: -719.828 where: short stacking energy: -314.134 Base-Backbone interact. energy: -3.104 local terms energy: -297.295695 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -88.183 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -992.541034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.541034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.791690 (E_RNA) where: Base-Base interactions energy: -685.333 where: short stacking energy: -284.736 Base-Backbone interact. energy: -2.495 local terms energy: -306.963260 where: bonds (distance) C4'-P energy: -58.472 bonds (distance) P-C4' energy: -64.149 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -80.649 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -935.239407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.239407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.735371 (E_RNA) where: Base-Base interactions energy: -656.917 where: short stacking energy: -265.409 Base-Backbone interact. energy: -1.815 local terms energy: -278.003055 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -62.392 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -923.915415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.915415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.161385 (E_RNA) where: Base-Base interactions energy: -639.995 where: short stacking energy: -274.457 Base-Backbone interact. energy: -1.149 local terms energy: -284.017824 where: bonds (distance) C4'-P energy: -57.472 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -79.933 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -932.511535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.511535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.088935 (E_RNA) where: Base-Base interactions energy: -652.155 where: short stacking energy: -271.720 Base-Backbone interact. energy: -1.603 local terms energy: -280.330947 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -58.325 flat angles C4'-P-C4' energy: -64.715 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -80.135 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -793.800685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.800685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.825808 (E_RNA) where: Base-Base interactions energy: -548.183 where: short stacking energy: -231.615 Base-Backbone interact. energy: 0.890 local terms energy: -248.532826 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -67.883 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -720.494934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.494934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.801890 (E_RNA) where: Base-Base interactions energy: -496.862 where: short stacking energy: -202.854 Base-Backbone interact. energy: -1.028 local terms energy: -224.911220 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -54.753 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -784.623475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.623475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.872322 (E_RNA) where: Base-Base interactions energy: -536.455 where: short stacking energy: -233.914 Base-Backbone interact. energy: -0.836 local terms energy: -247.581531 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -63.841 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -681.309350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.309350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.396300 (E_RNA) where: Base-Base interactions energy: -486.854 where: short stacking energy: -200.614 Base-Backbone interact. energy: -0.860 local terms energy: -195.681947 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1029.689591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.689591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.912545 (E_RNA) where: Base-Base interactions energy: -712.473 where: short stacking energy: -312.217 Base-Backbone interact. energy: -0.296 local terms energy: -322.144245 where: bonds (distance) C4'-P energy: -62.419 bonds (distance) P-C4' energy: -60.449 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -46.215 tors. eta vs tors. theta energy: -88.396 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1029.635031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.635031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.365140 (E_RNA) where: Base-Base interactions energy: -725.869 where: short stacking energy: -285.674 Base-Backbone interact. energy: -0.758 local terms energy: -305.738505 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -66.209 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -84.419 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: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -991.764950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.764950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.192968 (E_RNA) where: Base-Base interactions energy: -702.254 where: short stacking energy: -295.590 Base-Backbone interact. energy: -1.040 local terms energy: -290.898696 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -80.411 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -929.482036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.482036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.544845 (E_RNA) where: Base-Base interactions energy: -643.385 where: short stacking energy: -265.619 Base-Backbone interact. energy: -1.930 local terms energy: -286.230429 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -70.428 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -934.149457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.149457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.827777 (E_RNA) where: Base-Base interactions energy: -650.273 where: short stacking energy: -273.400 Base-Backbone interact. energy: -1.160 local terms energy: -284.395522 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -77.800 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: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -901.700787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.700787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.234743 (E_RNA) where: Base-Base interactions energy: -629.679 where: short stacking energy: -268.268 Base-Backbone interact. energy: 0.100 local terms energy: -272.656187 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -81.918 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -808.866562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.866562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.365471 (E_RNA) where: Base-Base interactions energy: -543.143 where: short stacking energy: -242.716 Base-Backbone interact. energy: -0.816 local terms energy: -265.407057 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -66.985 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -745.575363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.575363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.874344 (E_RNA) where: Base-Base interactions energy: -527.570 where: short stacking energy: -233.331 Base-Backbone interact. energy: -0.893 local terms energy: -222.410658 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -745.885196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.885196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.526040 (E_RNA) where: Base-Base interactions energy: -510.340 where: short stacking energy: -207.101 Base-Backbone interact. energy: -2.044 local terms energy: -234.141332 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -52.372 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: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -670.346781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.346781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.217874 (E_RNA) where: Base-Base interactions energy: -456.080 where: short stacking energy: -179.806 Base-Backbone interact. energy: -1.042 local terms energy: -214.095933 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1037.600999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.600999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.929528 (E_RNA) where: Base-Base interactions energy: -726.346 where: short stacking energy: -306.618 Base-Backbone interact. energy: -1.013 local terms energy: -315.570025 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -65.289 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -91.617 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1025.278905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.278905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.618046 (E_RNA) where: Base-Base interactions energy: -716.538 where: short stacking energy: -299.631 Base-Backbone interact. energy: -1.871 local terms energy: -308.209815 where: bonds (distance) C4'-P energy: -63.698 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -83.868 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1005.413108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.413108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.651266 (E_RNA) where: Base-Base interactions energy: -687.377 where: short stacking energy: -291.162 Base-Backbone interact. energy: -0.792 local terms energy: -319.481821 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -61.666 flat angles C4'-P-C4' energy: -64.404 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -92.085 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -922.370149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.370149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.171389 (E_RNA) where: Base-Base interactions energy: -641.207 where: short stacking energy: -277.330 Base-Backbone interact. energy: -0.667 local terms energy: -282.297123 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -84.245 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -934.014823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.014823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.292720 (E_RNA) where: Base-Base interactions energy: -651.383 where: short stacking energy: -284.166 Base-Backbone interact. energy: -0.771 local terms energy: -284.138134 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -65.983 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -896.150041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.150041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.777994 (E_RNA) where: Base-Base interactions energy: -625.593 where: short stacking energy: -266.608 Base-Backbone interact. energy: 0.060 local terms energy: -271.245680 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -81.840 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -786.159277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.159277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.546561 (E_RNA) where: Base-Base interactions energy: -530.392 where: short stacking energy: -228.218 Base-Backbone interact. energy: -2.218 local terms energy: -253.937093 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -60.058 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -65.553 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -748.117674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.117674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.930487 (E_RNA) where: Base-Base interactions energy: -514.315 where: short stacking energy: -211.242 Base-Backbone interact. energy: 0.706 local terms energy: -238.321276 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -694.397508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.397508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.451272 (E_RNA) where: Base-Base interactions energy: -467.593 where: short stacking energy: -201.682 Base-Backbone interact. energy: -1.011 local terms energy: -226.848173 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -677.194836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.194836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.587982 (E_RNA) where: Base-Base interactions energy: -450.288 where: short stacking energy: -195.181 Base-Backbone interact. energy: 2.446 local terms energy: -230.745936 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -54.589 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1045.946315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.946315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.820712 (E_RNA) where: Base-Base interactions energy: -740.892 where: short stacking energy: -321.718 Base-Backbone interact. energy: -0.273 local terms energy: -310.655676 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -96.083 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1004.263716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.263716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.476497 (E_RNA) where: Base-Base interactions energy: -701.066 where: short stacking energy: -294.000 Base-Backbone interact. energy: -3.585 local terms energy: -301.825188 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -81.916 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1012.614990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.614990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.289018 (E_RNA) where: Base-Base interactions energy: -703.193 where: short stacking energy: -296.589 Base-Backbone interact. energy: -1.005 local terms energy: -310.091483 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -65.007 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -88.101 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -925.132412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.132412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.429702 (E_RNA) where: Base-Base interactions energy: -639.929 where: short stacking energy: -271.229 Base-Backbone interact. energy: -0.745 local terms energy: -285.754926 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -68.989 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -79.270 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -931.941921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.941921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.130088 (E_RNA) where: Base-Base interactions energy: -652.354 where: short stacking energy: -276.819 Base-Backbone interact. energy: -0.957 local terms energy: -280.819486 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -63.844 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -81.952 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -842.605007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.605007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.523669 (E_RNA) where: Base-Base interactions energy: -578.784 where: short stacking energy: -244.672 Base-Backbone interact. energy: -0.197 local terms energy: -264.543160 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -73.814 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -779.734786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.734786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.532566 (E_RNA) where: Base-Base interactions energy: -521.918 where: short stacking energy: -227.249 Base-Backbone interact. energy: 0.742 local terms energy: -259.356138 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -65.390 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: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -758.379800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.379800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.822290 (E_RNA) where: Base-Base interactions energy: -519.489 where: short stacking energy: -227.707 Base-Backbone interact. energy: -0.272 local terms energy: -243.060710 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: 4.442 (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: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -677.420448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.420448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.624713 (E_RNA) where: Base-Base interactions energy: -483.282 where: short stacking energy: -218.870 Base-Backbone interact. energy: 2.000 local terms energy: -201.341918 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -689.402862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.402862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.219490 (E_RNA) where: Base-Base interactions energy: -468.552 where: short stacking energy: -191.607 Base-Backbone interact. energy: -0.984 local terms energy: -220.683891 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1028.380088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.380088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.975209 (E_RNA) where: Base-Base interactions energy: -718.080 where: short stacking energy: -311.979 Base-Backbone interact. energy: -1.336 local terms energy: -316.558827 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -60.745 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -51.718 tors. eta vs tors. theta energy: -83.346 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1027.083992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.083992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.038126 (E_RNA) where: Base-Base interactions energy: -714.874 where: short stacking energy: -300.498 Base-Backbone interact. energy: -2.548 local terms energy: -312.615376 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -87.645 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -985.718403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.718403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.260453 (E_RNA) where: Base-Base interactions energy: -673.033 where: short stacking energy: -281.260 Base-Backbone interact. energy: -1.894 local terms energy: -313.333827 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -59.536 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -86.846 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -956.176344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.176344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.201521 (E_RNA) where: Base-Base interactions energy: -672.827 where: short stacking energy: -290.303 Base-Backbone interact. energy: -0.651 local terms energy: -284.723551 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -921.985434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.985434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.160505 (E_RNA) where: Base-Base interactions energy: -642.958 where: short stacking energy: -280.441 Base-Backbone interact. energy: -1.031 local terms energy: -280.172344 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -82.682 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -827.284302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.284302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.728653 (E_RNA) where: Base-Base interactions energy: -571.687 where: short stacking energy: -258.521 Base-Backbone interact. energy: -0.447 local terms energy: -255.594440 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -71.383 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -809.481531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.481531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.095686 (E_RNA) where: Base-Base interactions energy: -556.678 where: short stacking energy: -239.991 Base-Backbone interact. energy: -0.654 local terms energy: -253.764321 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -772.178997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.178997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.358939 (E_RNA) where: Base-Base interactions energy: -521.288 where: short stacking energy: -204.662 Base-Backbone interact. energy: -2.195 local terms energy: -252.875635 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -60.958 Dist. restrs. and SS energy: 4.180 (S_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: 295 Temperature: 1.300000 Total energy: -669.227753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.227753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.628509 (E_RNA) where: Base-Base interactions energy: -456.735 where: short stacking energy: -193.866 Base-Backbone interact. energy: 3.851 local terms energy: -220.745135 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -709.779595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.779595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.146599 (E_RNA) where: Base-Base interactions energy: -478.148 where: short stacking energy: -194.938 Base-Backbone interact. energy: 2.685 local terms energy: -236.683307 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1057.051389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.051389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.140303 (E_RNA) where: Base-Base interactions energy: -739.628 where: short stacking energy: -302.383 Base-Backbone interact. energy: -0.526 local terms energy: -318.986209 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -67.931 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -88.555 Dist. restrs. and SS energy: 2.089 (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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1025.338794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.338794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.138900 (E_RNA) where: Base-Base interactions energy: -725.374 where: short stacking energy: -316.589 Base-Backbone interact. energy: -0.438 local terms energy: -307.327103 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -87.422 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1015.004366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.004366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.189852 (E_RNA) where: Base-Base interactions energy: -710.071 where: short stacking energy: -283.274 Base-Backbone interact. energy: 0.596 local terms energy: -307.715786 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -61.440 flat angles C4'-P-C4' energy: -69.995 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -82.476 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -955.284240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.284240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.524114 (E_RNA) where: Base-Base interactions energy: -656.335 where: short stacking energy: -287.473 Base-Backbone interact. energy: -0.663 local terms energy: -300.525866 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -63.995 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -87.358 Dist. restrs. and SS energy: 2.240 (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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -922.652267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.652267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.072478 (E_RNA) where: Base-Base interactions energy: -636.161 where: short stacking energy: -281.090 Base-Backbone interact. energy: -1.533 local terms energy: -287.378709 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -64.776 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -79.585 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -796.533930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.533930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.195183 (E_RNA) where: Base-Base interactions energy: -523.450 where: short stacking energy: -239.803 Base-Backbone interact. energy: -0.349 local terms energy: -273.396158 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -62.960 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -838.436797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.436797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.889841 (E_RNA) where: Base-Base interactions energy: -573.758 where: short stacking energy: -263.423 Base-Backbone interact. energy: 0.319 local terms energy: -265.451287 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -78.531 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: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -780.739470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.739470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.199723 (E_RNA) where: Base-Base interactions energy: -546.598 where: short stacking energy: -236.020 Base-Backbone interact. energy: -0.393 local terms energy: -239.208349 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -58.009 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -730.281739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.281739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.569674 (E_RNA) where: Base-Base interactions energy: -487.934 where: short stacking energy: -181.752 Base-Backbone interact. energy: -0.075 local terms energy: -242.560454 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -47.094 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: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -626.187037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.187037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.010658 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -181.489 Base-Backbone interact. energy: 1.583 local terms energy: -195.583728 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1046.742716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.742716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.115333 (E_RNA) where: Base-Base interactions energy: -727.685 where: short stacking energy: -298.690 Base-Backbone interact. energy: -1.777 local terms energy: -319.653246 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -67.914 flat angles P-C4'-P energy: -45.440 tors. eta vs tors. theta energy: -83.680 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1049.506855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.506855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.053342 (E_RNA) where: Base-Base interactions energy: -726.591 where: short stacking energy: -303.248 Base-Backbone interact. energy: -0.525 local terms energy: -324.937358 where: bonds (distance) C4'-P energy: -60.227 bonds (distance) P-C4' energy: -66.511 flat angles C4'-P-C4' energy: -63.894 flat angles P-C4'-P energy: -48.879 tors. eta vs tors. theta energy: -85.425 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1004.751496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.751496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.717401 (E_RNA) where: Base-Base interactions energy: -712.494 where: short stacking energy: -302.771 Base-Backbone interact. energy: -1.473 local terms energy: -297.750202 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -70.747 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -83.481 Dist. restrs. and SS energy: 6.966 (S_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: 297 Temperature: 1.050000 Total energy: -944.541035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.541035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.894840 (E_RNA) where: Base-Base interactions energy: -653.003 where: short stacking energy: -265.957 Base-Backbone interact. energy: -0.990 local terms energy: -290.901827 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -63.700 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -79.850 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -916.940506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.940506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.329357 (E_RNA) where: Base-Base interactions energy: -646.576 where: short stacking energy: -270.889 Base-Backbone interact. energy: -0.539 local terms energy: -272.214131 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -79.487 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -839.734414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.734414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.440951 (E_RNA) where: Base-Base interactions energy: -559.418 where: short stacking energy: -245.753 Base-Backbone interact. energy: -1.925 local terms energy: -279.098290 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -76.053 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -780.872572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.872572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.553099 (E_RNA) where: Base-Base interactions energy: -537.034 where: short stacking energy: -232.161 Base-Backbone interact. energy: 0.170 local terms energy: -244.689264 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -61.398 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: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -763.995435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.995435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.683410 (E_RNA) where: Base-Base interactions energy: -512.039 where: short stacking energy: -232.806 Base-Backbone interact. energy: 1.778 local terms energy: -258.422800 where: bonds (distance) C4'-P energy: -55.921 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -715.180975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.180975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.197166 (E_RNA) where: Base-Base interactions energy: -480.847 where: short stacking energy: -205.185 Base-Backbone interact. energy: -0.488 local terms energy: -235.862542 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -642.105004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.105004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.046077 (E_RNA) where: Base-Base interactions energy: -440.529 where: short stacking energy: -178.962 Base-Backbone interact. energy: -0.494 local terms energy: -205.022820 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1027.105606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.105606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.169286 (E_RNA) where: Base-Base interactions energy: -725.825 where: short stacking energy: -298.770 Base-Backbone interact. energy: -0.568 local terms energy: -302.776360 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -65.543 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -86.759 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1030.042996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.042996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.966998 (E_RNA) where: Base-Base interactions energy: -723.555 where: short stacking energy: -303.343 Base-Backbone interact. energy: -1.409 local terms energy: -307.003078 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -60.798 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -86.153 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -964.947599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.947599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.423787 (E_RNA) where: Base-Base interactions energy: -662.645 where: short stacking energy: -286.962 Base-Backbone interact. energy: -0.424 local terms energy: -302.354424 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -83.088 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -964.446908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.446908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.095399 (E_RNA) where: Base-Base interactions energy: -684.903 where: short stacking energy: -277.778 Base-Backbone interact. energy: -1.783 local terms energy: -284.409636 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -61.979 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -87.469 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -934.316068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.316068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.574436 (E_RNA) where: Base-Base interactions energy: -657.091 where: short stacking energy: -269.781 Base-Backbone interact. energy: -1.492 local terms energy: -276.990942 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -75.914 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -831.092622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.092622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.220371 (E_RNA) where: Base-Base interactions energy: -564.860 where: short stacking energy: -229.949 Base-Backbone interact. energy: -0.975 local terms energy: -266.385677 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -64.500 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -756.567922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.567922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.133546 (E_RNA) where: Base-Base interactions energy: -515.296 where: short stacking energy: -239.387 Base-Backbone interact. energy: -0.657 local terms energy: -241.181000 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -65.111 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -766.312487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.312487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.585367 (E_RNA) where: Base-Base interactions energy: -512.375 where: short stacking energy: -227.707 Base-Backbone interact. energy: -1.634 local terms energy: -256.577075 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -63.074 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -734.645271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.645271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.051905 (E_RNA) where: Base-Base interactions energy: -517.145 where: short stacking energy: -223.595 Base-Backbone interact. energy: -1.303 local terms energy: -220.604386 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -624.785029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.785029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.901189 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -162.341 Base-Backbone interact. energy: -1.427 local terms energy: -213.798723 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1041.416162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.416162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.639394 (E_RNA) where: Base-Base interactions energy: -735.321 where: short stacking energy: -306.860 Base-Backbone interact. energy: 1.569 local terms energy: -309.887679 where: bonds (distance) C4'-P energy: -52.974 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -53.251 tors. eta vs tors. theta energy: -85.154 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1013.729866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.729866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.830878 (E_RNA) where: Base-Base interactions energy: -725.267 where: short stacking energy: -299.269 Base-Backbone interact. energy: -0.796 local terms energy: -289.767332 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -80.774 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -978.805980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.805980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.345433 (E_RNA) where: Base-Base interactions energy: -663.916 where: short stacking energy: -289.558 Base-Backbone interact. energy: -0.921 local terms energy: -314.507698 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -61.655 flat angles C4'-P-C4' energy: -69.770 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -87.817 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -983.348887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.348887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.900001 (E_RNA) where: Base-Base interactions energy: -702.407 where: short stacking energy: -306.475 Base-Backbone interact. energy: 1.425 local terms energy: -289.917794 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -64.775 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -85.498 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -902.981151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.981151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.289367 (E_RNA) where: Base-Base interactions energy: -629.209 where: short stacking energy: -256.221 Base-Backbone interact. energy: -1.095 local terms energy: -274.985964 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -56.863 flat angles C4'-P-C4' energy: -65.407 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -75.554 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -819.866028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.866028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.751751 (E_RNA) where: Base-Base interactions energy: -530.038 where: short stacking energy: -231.996 Base-Backbone interact. energy: -0.830 local terms energy: -289.883601 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -70.344 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: 299 Temperature: 1.200000 Total energy: -783.425519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.425519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.624027 (E_RNA) where: Base-Base interactions energy: -528.954 where: short stacking energy: -234.723 Base-Backbone interact. energy: -0.830 local terms energy: -253.840503 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -68.753 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -748.121148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.121148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.694095 (E_RNA) where: Base-Base interactions energy: -510.522 where: short stacking energy: -218.028 Base-Backbone interact. energy: 0.191 local terms energy: -244.363150 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -64.981 Dist. restrs. and SS energy: 6.573 (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: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -764.326289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.326289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.094024 (E_RNA) where: Base-Base interactions energy: -518.613 where: short stacking energy: -217.557 Base-Backbone interact. energy: -0.822 local terms energy: -248.659408 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -60.444 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -621.030931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.030931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.105590 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -188.712 Base-Backbone interact. energy: 0.214 local terms energy: -202.215989 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1048.437512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.437512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.689374 (E_RNA) where: Base-Base interactions energy: -735.933 where: short stacking energy: -309.324 Base-Backbone interact. energy: -0.763 local terms energy: -313.993001 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -64.808 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -93.574 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1017.767002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.767002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.223465 (E_RNA) where: Base-Base interactions energy: -714.699 where: short stacking energy: -295.222 Base-Backbone interact. energy: -1.592 local terms energy: -303.932487 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -71.833 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -81.058 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -971.376431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.376431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.721025 (E_RNA) where: Base-Base interactions energy: -669.577 where: short stacking energy: -281.398 Base-Backbone interact. energy: -0.173 local terms energy: -301.970958 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -64.707 flat angles C4'-P-C4' energy: -63.082 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -82.161 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: 300 Temperature: 1.050000 Total energy: -993.840545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.840545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.043797 (E_RNA) where: Base-Base interactions energy: -702.786 where: short stacking energy: -303.986 Base-Backbone interact. energy: -0.900 local terms energy: -297.357223 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -70.587 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -81.150 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -944.108399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.108399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.858157 (E_RNA) where: Base-Base interactions energy: -662.807 where: short stacking energy: -298.439 Base-Backbone interact. energy: 0.721 local terms energy: -282.771667 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -79.754 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -786.027902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.027902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.031339 (E_RNA) where: Base-Base interactions energy: -518.229 where: short stacking energy: -223.787 Base-Backbone interact. energy: -0.561 local terms energy: -268.241530 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -783.104822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.104822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.689840 (E_RNA) where: Base-Base interactions energy: -515.279 where: short stacking energy: -236.347 Base-Backbone interact. energy: -1.956 local terms energy: -266.455225 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -767.768305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.768305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.045079 (E_RNA) where: Base-Base interactions energy: -515.198 where: short stacking energy: -215.119 Base-Backbone interact. energy: -0.656 local terms energy: -252.190770 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -63.721 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -664.388437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.388437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.229152 (E_RNA) where: Base-Base interactions energy: -446.217 where: short stacking energy: -187.355 Base-Backbone interact. energy: -1.420 local terms energy: -222.591469 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -741.409746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.409746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.980437 (E_RNA) where: Base-Base interactions energy: -513.959 where: short stacking energy: -215.629 Base-Backbone interact. energy: 1.361 local terms energy: -230.382961 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -62.548 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1047.282991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.282991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.029254 (E_RNA) where: Base-Base interactions energy: -737.188 where: short stacking energy: -303.569 Base-Backbone interact. energy: -0.691 local terms energy: -311.150377 where: bonds (distance) C4'-P energy: -57.412 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -85.099 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -978.927876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.927876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.217847 (E_RNA) where: Base-Base interactions energy: -684.001 where: short stacking energy: -294.388 Base-Backbone interact. energy: -2.740 local terms energy: -292.476537 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -84.649 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -994.905753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.905753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.969575 (E_RNA) where: Base-Base interactions energy: -700.014 where: short stacking energy: -295.039 Base-Backbone interact. energy: -2.393 local terms energy: -294.562622 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -65.732 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -81.316 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -979.741094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.741094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.240988 (E_RNA) where: Base-Base interactions energy: -696.248 where: short stacking energy: -286.827 Base-Backbone interact. energy: 0.298 local terms energy: -290.291347 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -86.889 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -911.018865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.018865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.038337 (E_RNA) where: Base-Base interactions energy: -639.504 where: short stacking energy: -274.752 Base-Backbone interact. energy: -2.372 local terms energy: -272.162934 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -80.673 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -799.741363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.741363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.647506 (E_RNA) where: Base-Base interactions energy: -538.161 where: short stacking energy: -239.061 Base-Backbone interact. energy: -0.876 local terms energy: -261.610003 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -65.424 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: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -802.261565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.261565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.210641 (E_RNA) where: Base-Base interactions energy: -537.927 where: short stacking energy: -226.978 Base-Backbone interact. energy: 0.878 local terms energy: -266.161575 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -59.550 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -732.179934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.179934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.034132 (E_RNA) where: Base-Base interactions energy: -505.091 where: short stacking energy: -223.949 Base-Backbone interact. energy: -0.966 local terms energy: -227.976771 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -64.353 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -653.335209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.335209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.498176 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -181.957 Base-Backbone interact. energy: -0.825 local terms energy: -217.070400 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -712.755184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.755184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.619124 (E_RNA) where: Base-Base interactions energy: -481.992 where: short stacking energy: -204.075 Base-Backbone interact. energy: -0.238 local terms energy: -232.389192 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -57.865 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1063.016897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.016897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.003684 (E_RNA) where: Base-Base interactions energy: -749.837 where: short stacking energy: -330.069 Base-Backbone interact. energy: -1.140 local terms energy: -314.027510 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -61.643 flat angles C4'-P-C4' energy: -68.878 flat angles P-C4'-P energy: -44.511 tors. eta vs tors. theta energy: -91.529 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -994.709383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.709383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.208159 (E_RNA) where: Base-Base interactions energy: -700.357 where: short stacking energy: -300.678 Base-Backbone interact. energy: -0.999 local terms energy: -293.852487 where: bonds (distance) C4'-P energy: -55.039 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -85.442 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: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1002.394099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.394099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.953565 (E_RNA) where: Base-Base interactions energy: -704.215 where: short stacking energy: -279.896 Base-Backbone interact. energy: -0.674 local terms energy: -302.064553 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -87.863 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -980.546018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.546018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.564033 (E_RNA) where: Base-Base interactions energy: -700.494 where: short stacking energy: -285.586 Base-Backbone interact. energy: -1.412 local terms energy: -280.658336 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -77.148 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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -938.656169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.656169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.307902 (E_RNA) where: Base-Base interactions energy: -646.333 where: short stacking energy: -274.503 Base-Backbone interact. energy: 2.455 local terms energy: -296.429187 where: bonds (distance) C4'-P energy: -58.034 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -82.837 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -793.905995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.905995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.205666 (E_RNA) where: Base-Base interactions energy: -532.673 where: short stacking energy: -226.793 Base-Backbone interact. energy: 2.478 local terms energy: -264.009916 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -766.313659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.313659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.819363 (E_RNA) where: Base-Base interactions energy: -518.451 where: short stacking energy: -220.573 Base-Backbone interact. energy: -0.982 local terms energy: -247.386339 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -60.218 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -780.392377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.392377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.529796 (E_RNA) where: Base-Base interactions energy: -537.726 where: short stacking energy: -241.343 Base-Backbone interact. energy: 0.973 local terms energy: -246.776965 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -61.146 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -71.640 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -696.533921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.533921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.225447 (E_RNA) where: Base-Base interactions energy: -466.691 where: short stacking energy: -211.286 Base-Backbone interact. energy: 0.719 local terms energy: -231.253663 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -50.024 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: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -618.895363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.895363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.948136 (E_RNA) where: Base-Base interactions energy: -420.071 where: short stacking energy: -178.924 Base-Backbone interact. energy: -0.598 local terms energy: -206.279229 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1042.242341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.242341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.560662 (E_RNA) where: Base-Base interactions energy: -717.750 where: short stacking energy: -303.605 Base-Backbone interact. energy: 0.854 local terms energy: -327.664065 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -65.041 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -88.684 Dist. restrs. and SS energy: 2.318 (S_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: 303 Temperature: 0.950000 Total energy: -1011.543865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.543865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.316327 (E_RNA) where: Base-Base interactions energy: -707.411 where: short stacking energy: -309.512 Base-Backbone interact. energy: -0.870 local terms energy: -308.035037 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -61.552 flat angles C4'-P-C4' energy: -65.063 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -91.134 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -950.198062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.198062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.707911 (E_RNA) where: Base-Base interactions energy: -661.305 where: short stacking energy: -283.661 Base-Backbone interact. energy: -0.958 local terms energy: -288.445155 where: bonds (distance) C4'-P energy: -57.779 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -79.253 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: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -982.639294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.639294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.659194 (E_RNA) where: Base-Base interactions energy: -699.763 where: short stacking energy: -291.151 Base-Backbone interact. energy: -1.888 local terms energy: -283.007694 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -65.954 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -78.445 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -944.518951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.518951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.986387 (E_RNA) where: Base-Base interactions energy: -649.936 where: short stacking energy: -280.762 Base-Backbone interact. energy: -2.873 local terms energy: -294.176733 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -87.941 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -803.940095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.940095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.343164 (E_RNA) where: Base-Base interactions energy: -550.105 where: short stacking energy: -244.299 Base-Backbone interact. energy: 1.809 local terms energy: -256.046647 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -56.394 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -773.424527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.424527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.744482 (E_RNA) where: Base-Base interactions energy: -539.490 where: short stacking energy: -232.021 Base-Backbone interact. energy: -1.101 local terms energy: -233.153406 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -55.157 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -791.909765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.909765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.980370 (E_RNA) where: Base-Base interactions energy: -539.620 where: short stacking energy: -224.751 Base-Backbone interact. energy: -0.967 local terms energy: -254.393523 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -75.844 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -680.956968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.956968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.602566 (E_RNA) where: Base-Base interactions energy: -467.721 where: short stacking energy: -179.294 Base-Backbone interact. energy: -0.453 local terms energy: -213.429120 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -678.059010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.059010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.843201 (E_RNA) where: Base-Base interactions energy: -452.430 where: short stacking energy: -199.499 Base-Backbone interact. energy: 1.266 local terms energy: -230.679405 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1040.958919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.958919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.467276 (E_RNA) where: Base-Base interactions energy: -722.075 where: short stacking energy: -293.784 Base-Backbone interact. energy: -0.589 local terms energy: -322.803089 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -64.772 flat angles C4'-P-C4' energy: -65.993 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -93.491 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1021.957324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.957324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.368337 (E_RNA) where: Base-Base interactions energy: -709.853 where: short stacking energy: -297.700 Base-Backbone interact. energy: -0.312 local terms energy: -314.203302 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -61.788 flat angles C4'-P-C4' energy: -67.277 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -89.776 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -977.766772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.766772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.630280 (E_RNA) where: Base-Base interactions energy: -694.670 where: short stacking energy: -287.427 Base-Backbone interact. energy: -2.131 local terms energy: -282.828943 where: bonds (distance) C4'-P energy: -55.856 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -83.607 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -956.630323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.630323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.875349 (E_RNA) where: Base-Base interactions energy: -666.211 where: short stacking energy: -291.641 Base-Backbone interact. energy: -0.755 local terms energy: -289.909267 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -48.952 tors. eta vs tors. theta energy: -78.873 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -943.948060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.948060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.912211 (E_RNA) where: Base-Base interactions energy: -651.509 where: short stacking energy: -261.818 Base-Backbone interact. energy: -1.192 local terms energy: -293.210633 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -75.644 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -799.412469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.412469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.840410 (E_RNA) where: Base-Base interactions energy: -536.992 where: short stacking energy: -238.288 Base-Backbone interact. energy: -0.297 local terms energy: -262.551740 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -59.168 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: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -811.369902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.369902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.376319 (E_RNA) where: Base-Base interactions energy: -579.219 where: short stacking energy: -255.724 Base-Backbone interact. energy: 5.388 local terms energy: -239.544532 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -70.607 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -717.235973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.235973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.853739 (E_RNA) where: Base-Base interactions energy: -478.400 where: short stacking energy: -215.734 Base-Backbone interact. energy: -0.270 local terms energy: -241.183364 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -65.751 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -667.823883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.823883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.109999 (E_RNA) where: Base-Base interactions energy: -452.133 where: short stacking energy: -191.206 Base-Backbone interact. energy: -0.580 local terms energy: -218.396731 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -668.720837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.720837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.130942 (E_RNA) where: Base-Base interactions energy: -446.438 where: short stacking energy: -188.977 Base-Backbone interact. energy: 1.745 local terms energy: -224.438413 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1034.620224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.620224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.364576 (E_RNA) where: Base-Base interactions energy: -711.772 where: short stacking energy: -299.522 Base-Backbone interact. energy: 0.583 local terms energy: -327.175843 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -54.363 tors. eta vs tors. theta energy: -90.636 Dist. restrs. and SS energy: 3.744 (S_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: 305 Temperature: 0.950000 Total energy: -1024.076806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.076806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.409541 (E_RNA) where: Base-Base interactions energy: -720.333 where: short stacking energy: -310.567 Base-Backbone interact. energy: 0.221 local terms energy: -306.297242 where: bonds (distance) C4'-P energy: -63.083 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -86.233 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -975.268272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.268272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.362560 (E_RNA) where: Base-Base interactions energy: -672.561 where: short stacking energy: -285.837 Base-Backbone interact. energy: -1.559 local terms energy: -303.243453 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -65.640 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -81.351 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: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -942.031748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.031748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.980790 (E_RNA) where: Base-Base interactions energy: -643.980 where: short stacking energy: -264.588 Base-Backbone interact. energy: -0.251 local terms energy: -299.749845 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -60.995 flat angles C4'-P-C4' energy: -66.493 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -70.793 Dist. restrs. and SS energy: 1.949 (S_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: 305 Temperature: 1.100000 Total energy: -958.172116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.172116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.736261 (E_RNA) where: Base-Base interactions energy: -659.832 where: short stacking energy: -285.593 Base-Backbone interact. energy: -0.795 local terms energy: -298.109781 where: bonds (distance) C4'-P energy: -60.436 bonds (distance) P-C4' energy: -64.791 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -83.643 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -865.334246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.334246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.450312 (E_RNA) where: Base-Base interactions energy: -614.262 where: short stacking energy: -272.768 Base-Backbone interact. energy: -0.892 local terms energy: -252.295567 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -70.324 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -775.435394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.435394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.412999 (E_RNA) where: Base-Base interactions energy: -527.608 where: short stacking energy: -227.640 Base-Backbone interact. energy: -0.815 local terms energy: -247.990039 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -55.338 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -61.100 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: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -744.881506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.881506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.089280 (E_RNA) where: Base-Base interactions energy: -484.719 where: short stacking energy: -214.044 Base-Backbone interact. energy: -0.362 local terms energy: -261.008374 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -62.906 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -736.524386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.524386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.725145 (E_RNA) where: Base-Base interactions energy: -475.714 where: short stacking energy: -206.023 Base-Backbone interact. energy: -0.139 local terms energy: -262.872634 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -69.055 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -665.590364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.590364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.223663 (E_RNA) where: Base-Base interactions energy: -450.872 where: short stacking energy: -176.843 Base-Backbone interact. energy: 0.624 local terms energy: -215.975423 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1043.349349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.349349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.592823 (E_RNA) where: Base-Base interactions energy: -730.848 where: short stacking energy: -310.012 Base-Backbone interact. energy: -0.285 local terms energy: -315.459705 where: bonds (distance) C4'-P energy: -59.128 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -48.777 tors. eta vs tors. theta energy: -86.405 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1025.591783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.591783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.735115 (E_RNA) where: Base-Base interactions energy: -698.691 where: short stacking energy: -303.266 Base-Backbone interact. energy: -1.794 local terms energy: -326.249804 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -73.037 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -91.664 Dist. restrs. and SS energy: 1.143 (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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -984.210346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.210346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.633019 (E_RNA) where: Base-Base interactions energy: -700.116 where: short stacking energy: -297.325 Base-Backbone interact. energy: -1.265 local terms energy: -285.252561 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -84.941 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: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -959.250032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.250032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.639764 (E_RNA) where: Base-Base interactions energy: -668.191 where: short stacking energy: -287.927 Base-Backbone interact. energy: -1.402 local terms energy: -292.047262 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -61.842 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -86.658 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -944.748944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.748944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.549589 (E_RNA) where: Base-Base interactions energy: -654.723 where: short stacking energy: -297.903 Base-Backbone interact. energy: -0.162 local terms energy: -290.664390 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -89.312 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -904.350602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.350602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.381718 (E_RNA) where: Base-Base interactions energy: -629.966 where: short stacking energy: -264.724 Base-Backbone interact. energy: 0.091 local terms energy: -276.507278 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -73.766 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -788.029144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.029144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.280982 (E_RNA) where: Base-Base interactions energy: -538.510 where: short stacking energy: -245.876 Base-Backbone interact. energy: 4.373 local terms energy: -254.143837 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -67.300 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -745.223290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.223290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.470282 (E_RNA) where: Base-Base interactions energy: -506.585 where: short stacking energy: -220.304 Base-Backbone interact. energy: 0.101 local terms energy: -241.986031 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -57.411 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -717.577717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.577717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.702983 (E_RNA) where: Base-Base interactions energy: -481.057 where: short stacking energy: -210.296 Base-Backbone interact. energy: 2.344 local terms energy: -242.990146 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: 4.125 (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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -685.200311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.200311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.354532 (E_RNA) where: Base-Base interactions energy: -473.199 where: short stacking energy: -209.082 Base-Backbone interact. energy: -0.079 local terms energy: -213.077315 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.098 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1025.558211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.558211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.980350 (E_RNA) where: Base-Base interactions energy: -722.905 where: short stacking energy: -306.368 Base-Backbone interact. energy: 0.190 local terms energy: -306.266080 where: bonds (distance) C4'-P energy: -60.670 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -45.538 tors. eta vs tors. theta energy: -79.531 Dist. restrs. and SS energy: 3.422 (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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1027.326061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.326061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.387153 (E_RNA) where: Base-Base interactions energy: -721.925 where: short stacking energy: -303.558 Base-Backbone interact. energy: -1.226 local terms energy: -306.235955 where: bonds (distance) C4'-P energy: -61.033 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -65.067 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -89.611 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -997.822349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.822349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.139762 (E_RNA) where: Base-Base interactions energy: -681.325 where: short stacking energy: -283.765 Base-Backbone interact. energy: -1.886 local terms energy: -314.928362 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -58.409 flat angles C4'-P-C4' energy: -67.918 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -85.313 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -940.154171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.154171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.473316 (E_RNA) where: Base-Base interactions energy: -632.419 where: short stacking energy: -267.434 Base-Backbone interact. energy: 0.144 local terms energy: -308.198121 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -58.870 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -84.329 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -926.138932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.138932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.157969 (E_RNA) where: Base-Base interactions energy: -634.141 where: short stacking energy: -270.131 Base-Backbone interact. energy: -1.994 local terms energy: -292.023494 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -60.249 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -87.803 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -888.402654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.402654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.966217 (E_RNA) where: Base-Base interactions energy: -619.025 where: short stacking energy: -245.492 Base-Backbone interact. energy: -1.855 local terms energy: -270.086655 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -57.759 flat angles C4'-P-C4' energy: -64.766 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -796.172829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.172829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.686090 (E_RNA) where: Base-Base interactions energy: -553.648 where: short stacking energy: -258.365 Base-Backbone interact. energy: -0.972 local terms energy: -242.066342 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -63.318 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: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -755.218535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.218535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.027762 (E_RNA) where: Base-Base interactions energy: -511.141 where: short stacking energy: -227.433 Base-Backbone interact. energy: -1.085 local terms energy: -244.801109 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 1.809 (S_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: 307 Temperature: 1.300000 Total energy: -725.967732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.967732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.214899 (E_RNA) where: Base-Base interactions energy: -486.818 where: short stacking energy: -218.408 Base-Backbone interact. energy: -0.475 local terms energy: -241.922056 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -662.957424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.957424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.495288 (E_RNA) where: Base-Base interactions energy: -461.730 where: short stacking energy: -188.072 Base-Backbone interact. energy: 4.154 local terms energy: -205.919357 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -39.767 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: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1048.429122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.429122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.434767 (E_RNA) where: Base-Base interactions energy: -735.559 where: short stacking energy: -311.783 Base-Backbone interact. energy: -0.372 local terms energy: -314.503426 where: bonds (distance) C4'-P energy: -63.375 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -88.733 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1014.853343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.853343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.346864 (E_RNA) where: Base-Base interactions energy: -728.926 where: short stacking energy: -301.766 Base-Backbone interact. energy: 0.022 local terms energy: -289.443295 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -57.181 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -86.186 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -989.805848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.805848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.229687 (E_RNA) where: Base-Base interactions energy: -672.677 where: short stacking energy: -290.619 Base-Backbone interact. energy: -0.101 local terms energy: -317.451536 where: bonds (distance) C4'-P energy: -60.492 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -46.886 tors. eta vs tors. theta energy: -88.115 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -948.874730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.874730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.340583 (E_RNA) where: Base-Base interactions energy: -658.782 where: short stacking energy: -289.981 Base-Backbone interact. energy: -0.982 local terms energy: -289.577316 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -62.671 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -82.970 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -909.203522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.203522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.969756 (E_RNA) where: Base-Base interactions energy: -629.421 where: short stacking energy: -268.101 Base-Backbone interact. energy: -1.320 local terms energy: -280.229297 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -75.804 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -896.594231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.594231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.753241 (E_RNA) where: Base-Base interactions energy: -625.823 where: short stacking energy: -256.887 Base-Backbone interact. energy: -1.166 local terms energy: -271.763829 where: bonds (distance) C4'-P energy: -58.706 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -59.702 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -67.940 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -764.872561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.872561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.751710 (E_RNA) where: Base-Base interactions energy: -510.406 where: short stacking energy: -232.494 Base-Backbone interact. energy: -0.544 local terms energy: -255.801361 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -65.265 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -753.779987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.779987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.516227 (E_RNA) where: Base-Base interactions energy: -526.503 where: short stacking energy: -227.721 Base-Backbone interact. energy: -1.144 local terms energy: -228.869069 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -66.640 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -708.133791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.133791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.024648 (E_RNA) where: Base-Base interactions energy: -474.930 where: short stacking energy: -210.970 Base-Backbone interact. energy: -0.462 local terms energy: -233.633184 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -57.757 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: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -646.751973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.751973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.689718 (E_RNA) where: Base-Base interactions energy: -448.381 where: short stacking energy: -172.814 Base-Backbone interact. energy: 0.219 local terms energy: -200.527893 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1052.097247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.097247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.414225 (E_RNA) where: Base-Base interactions energy: -741.656 where: short stacking energy: -311.633 Base-Backbone interact. energy: -0.315 local terms energy: -312.443629 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -49.185 tors. eta vs tors. theta energy: -90.133 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: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1023.488865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.488865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.529207 (E_RNA) where: Base-Base interactions energy: -728.247 where: short stacking energy: -305.960 Base-Backbone interact. energy: -0.782 local terms energy: -298.500167 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -64.668 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -86.576 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -991.296959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.296959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.657657 (E_RNA) where: Base-Base interactions energy: -680.136 where: short stacking energy: -289.273 Base-Backbone interact. energy: -1.200 local terms energy: -310.321697 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -70.018 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -85.641 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -957.694683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.694683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.942937 (E_RNA) where: Base-Base interactions energy: -665.347 where: short stacking energy: -295.230 Base-Backbone interact. energy: -0.280 local terms energy: -292.316190 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -64.299 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -81.752 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: 309 Temperature: 1.100000 Total energy: -942.919329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.919329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.533204 (E_RNA) where: Base-Base interactions energy: -661.360 where: short stacking energy: -277.654 Base-Backbone interact. energy: -0.540 local terms energy: -283.633416 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -78.756 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -812.447624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.447624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.773422 (E_RNA) where: Base-Base interactions energy: -541.365 where: short stacking energy: -242.577 Base-Backbone interact. energy: 0.287 local terms energy: -273.695336 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -860.621855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.621855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.126383 (E_RNA) where: Base-Base interactions energy: -594.739 where: short stacking energy: -257.576 Base-Backbone interact. energy: -0.818 local terms energy: -266.568736 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -76.497 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -769.817313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.817313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.582390 (E_RNA) where: Base-Base interactions energy: -524.542 where: short stacking energy: -219.240 Base-Backbone interact. energy: -0.868 local terms energy: -245.172002 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -67.357 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: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -721.077611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.077611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.966623 (E_RNA) where: Base-Base interactions energy: -501.522 where: short stacking energy: -205.916 Base-Backbone interact. energy: -1.070 local terms energy: -221.374891 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -649.354256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.354256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.519890 (E_RNA) where: Base-Base interactions energy: -438.318 where: short stacking energy: -173.310 Base-Backbone interact. energy: 0.239 local terms energy: -212.440898 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1052.845955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.845955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.630241 (E_RNA) where: Base-Base interactions energy: -731.754 where: short stacking energy: -308.317 Base-Backbone interact. energy: -0.747 local terms energy: -323.128714 where: bonds (distance) C4'-P energy: -61.569 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -69.057 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -96.268 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1008.144338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.144338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.586361 (E_RNA) where: Base-Base interactions energy: -721.281 where: short stacking energy: -295.816 Base-Backbone interact. energy: -0.605 local terms energy: -291.699662 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -67.830 flat angles P-C4'-P energy: -46.559 tors. eta vs tors. theta energy: -80.876 Dist. restrs. and SS energy: 5.442 (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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -976.470414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.470414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.969374 (E_RNA) where: Base-Base interactions energy: -675.929 where: short stacking energy: -287.683 Base-Backbone interact. energy: -0.809 local terms energy: -300.231182 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -68.276 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -82.974 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -962.496985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.496985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.925452 (E_RNA) where: Base-Base interactions energy: -661.828 where: short stacking energy: -288.552 Base-Backbone interact. energy: -0.898 local terms energy: -300.199509 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -81.979 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -936.992609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.992609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.731216 (E_RNA) where: Base-Base interactions energy: -660.134 where: short stacking energy: -273.063 Base-Backbone interact. energy: -3.819 local terms energy: -275.778209 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -62.499 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -79.520 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -791.159413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.159413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.586812 (E_RNA) where: Base-Base interactions energy: -544.426 where: short stacking energy: -236.342 Base-Backbone interact. energy: -1.288 local terms energy: -246.872778 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -868.741701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.741701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.092327 (E_RNA) where: Base-Base interactions energy: -601.730 where: short stacking energy: -245.373 Base-Backbone interact. energy: -0.952 local terms energy: -266.410953 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -71.555 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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -771.417851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.417851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.834496 (E_RNA) where: Base-Base interactions energy: -522.947 where: short stacking energy: -227.266 Base-Backbone interact. energy: -0.763 local terms energy: -248.124480 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -60.030 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -60.344 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -708.718408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.718408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.229459 (E_RNA) where: Base-Base interactions energy: -476.932 where: short stacking energy: -194.537 Base-Backbone interact. energy: -0.672 local terms energy: -231.625374 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -53.075 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: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -676.231444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.231444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.661949 (E_RNA) where: Base-Base interactions energy: -477.565 where: short stacking energy: -195.684 Base-Backbone interact. energy: -1.084 local terms energy: -201.012930 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1053.430020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.430020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.985354 (E_RNA) where: Base-Base interactions energy: -755.035 where: short stacking energy: -315.646 Base-Backbone interact. energy: -1.089 local terms energy: -298.861465 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -66.192 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -84.119 Dist. restrs. and SS energy: 1.555 (S_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: 311 Temperature: 0.950000 Total energy: -1012.261513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.261513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.788645 (E_RNA) where: Base-Base interactions energy: -716.038 where: short stacking energy: -312.964 Base-Backbone interact. energy: -0.929 local terms energy: -301.821401 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -88.864 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -986.287629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.287629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.956865 (E_RNA) where: Base-Base interactions energy: -689.879 where: short stacking energy: -305.009 Base-Backbone interact. energy: -0.437 local terms energy: -296.641114 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -88.329 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -952.869306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.869306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.441589 (E_RNA) where: Base-Base interactions energy: -666.107 where: short stacking energy: -288.224 Base-Backbone interact. energy: -0.396 local terms energy: -286.939116 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -86.545 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -950.274675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.274675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.958370 (E_RNA) where: Base-Base interactions energy: -658.305 where: short stacking energy: -271.595 Base-Backbone interact. energy: -0.843 local terms energy: -292.810978 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -84.135 Dist. restrs. and SS energy: 1.684 (S_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: 311 Temperature: 1.150000 Total energy: -890.855532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.855532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.175986 (E_RNA) where: Base-Base interactions energy: -634.345 where: short stacking energy: -279.360 Base-Backbone interact. energy: -0.661 local terms energy: -256.169666 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -80.779 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: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -792.103093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.103093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.009447 (E_RNA) where: Base-Base interactions energy: -536.839 where: short stacking energy: -231.673 Base-Backbone interact. energy: -1.968 local terms energy: -255.203008 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -68.224 Dist. restrs. and SS energy: 1.906 (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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -729.823069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.823069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.938406 (E_RNA) where: Base-Base interactions energy: -491.403 where: short stacking energy: -209.160 Base-Backbone interact. energy: -0.500 local terms energy: -240.035387 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -731.655422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.655422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.374848 (E_RNA) where: Base-Base interactions energy: -499.729 where: short stacking energy: -223.613 Base-Backbone interact. energy: -0.597 local terms energy: -234.048002 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -643.596512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.596512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.041942 (E_RNA) where: Base-Base interactions energy: -442.242 where: short stacking energy: -173.590 Base-Backbone interact. energy: -1.880 local terms energy: -203.919669 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1045.027641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.027641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.435301 (E_RNA) where: Base-Base interactions energy: -748.852 where: short stacking energy: -304.377 Base-Backbone interact. energy: -1.080 local terms energy: -297.503167 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -87.866 Dist. restrs. and SS energy: 2.408 (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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1002.969151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.969151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.293665 (E_RNA) where: Base-Base interactions energy: -704.609 where: short stacking energy: -293.250 Base-Backbone interact. energy: -1.390 local terms energy: -303.294731 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -63.657 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -84.023 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -992.251500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.251500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.796550 (E_RNA) where: Base-Base interactions energy: -686.033 where: short stacking energy: -301.187 Base-Backbone interact. energy: -1.543 local terms energy: -305.220802 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -46.003 tors. eta vs tors. theta energy: -83.372 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -964.648421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.648421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.421574 (E_RNA) where: Base-Base interactions energy: -665.233 where: short stacking energy: -291.676 Base-Backbone interact. energy: -0.300 local terms energy: -299.888371 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -61.917 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -87.458 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -920.221294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.221294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.927267 (E_RNA) where: Base-Base interactions energy: -646.755 where: short stacking energy: -263.805 Base-Backbone interact. energy: -0.331 local terms energy: -273.841723 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -72.309 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -934.336628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.336628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.229198 (E_RNA) where: Base-Base interactions energy: -673.428 where: short stacking energy: -276.866 Base-Backbone interact. energy: 0.745 local terms energy: -264.545879 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -46.830 tors. eta vs tors. theta energy: -74.773 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -718.219096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.219096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.915496 (E_RNA) where: Base-Base interactions energy: -483.798 where: short stacking energy: -220.463 Base-Backbone interact. energy: 1.057 local terms energy: -239.175112 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -60.457 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -787.020889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.020889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.303644 (E_RNA) where: Base-Base interactions energy: -536.575 where: short stacking energy: -230.362 Base-Backbone interact. energy: -0.338 local terms energy: -252.390431 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -61.924 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -717.060847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.060847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.491706 (E_RNA) where: Base-Base interactions energy: -498.603 where: short stacking energy: -211.779 Base-Backbone interact. energy: -0.637 local terms energy: -219.252042 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -56.312 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -640.619300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.619300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.518791 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -178.943 Base-Backbone interact. energy: 1.300 local terms energy: -211.684207 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 5.899 (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: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1040.058312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.058312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.998613 (E_RNA) where: Base-Base interactions energy: -721.102 where: short stacking energy: -307.674 Base-Backbone interact. energy: -0.654 local terms energy: -320.242384 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -62.933 flat angles P-C4'-P energy: -48.137 tors. eta vs tors. theta energy: -89.294 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1000.899310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.899310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.686650 (E_RNA) where: Base-Base interactions energy: -711.760 where: short stacking energy: -309.905 Base-Backbone interact. energy: -2.902 local terms energy: -290.025247 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -88.586 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -985.394912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.394912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.727676 (E_RNA) where: Base-Base interactions energy: -690.978 where: short stacking energy: -300.456 Base-Backbone interact. energy: -1.106 local terms energy: -293.643542 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -58.973 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -83.155 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -986.337224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.337224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.702346 (E_RNA) where: Base-Base interactions energy: -688.119 where: short stacking energy: -304.107 Base-Backbone interact. energy: -1.013 local terms energy: -297.570330 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -89.221 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: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -953.966835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.966835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.185263 (E_RNA) where: Base-Base interactions energy: -679.420 where: short stacking energy: -288.915 Base-Backbone interact. energy: -1.855 local terms energy: -272.910485 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -82.623 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -943.582495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.582495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.384223 (E_RNA) where: Base-Base interactions energy: -659.260 where: short stacking energy: -283.123 Base-Backbone interact. energy: -0.511 local terms energy: -285.612670 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -83.965 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -721.231400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.231400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.330737 (E_RNA) where: Base-Base interactions energy: -479.146 where: short stacking energy: -211.983 Base-Backbone interact. energy: 0.847 local terms energy: -248.031676 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -768.650047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.650047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.119602 (E_RNA) where: Base-Base interactions energy: -516.242 where: short stacking energy: -224.812 Base-Backbone interact. energy: -0.848 local terms energy: -252.029107 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -61.865 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -739.082524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.082524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.975301 (E_RNA) where: Base-Base interactions energy: -508.423 where: short stacking energy: -198.579 Base-Backbone interact. energy: -1.195 local terms energy: -233.358066 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 3.893 (S_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: 313 Temperature: 1.350000 Total energy: -626.959894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.959894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.332756 (E_RNA) where: Base-Base interactions energy: -433.761 where: short stacking energy: -173.264 Base-Backbone interact. energy: 1.056 local terms energy: -201.627245 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1040.633438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.633438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.030172 (E_RNA) where: Base-Base interactions energy: -739.650 where: short stacking energy: -324.579 Base-Backbone interact. energy: 0.578 local terms energy: -302.957891 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -70.047 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -88.486 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1015.566654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.566654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.941349 (E_RNA) where: Base-Base interactions energy: -721.986 where: short stacking energy: -295.723 Base-Backbone interact. energy: -1.159 local terms energy: -296.795844 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -66.363 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -83.319 Dist. restrs. and SS energy: 4.375 (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: 314 Temperature: 1.000000 Total energy: -996.109377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.109377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.216364 (E_RNA) where: Base-Base interactions energy: -684.452 where: short stacking energy: -292.715 Base-Backbone interact. energy: -0.897 local terms energy: -310.867303 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -68.380 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -86.502 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -965.216402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.216402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.338511 (E_RNA) where: Base-Base interactions energy: -672.478 where: short stacking energy: -292.587 Base-Backbone interact. energy: -0.215 local terms energy: -293.645146 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -84.080 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -945.837478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.837478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.324131 (E_RNA) where: Base-Base interactions energy: -661.511 where: short stacking energy: -283.377 Base-Backbone interact. energy: -1.448 local terms energy: -283.364651 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -86.179 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -916.165154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.165154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.699488 (E_RNA) where: Base-Base interactions energy: -631.407 where: short stacking energy: -261.469 Base-Backbone interact. energy: -0.245 local terms energy: -287.047326 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -77.180 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -761.841343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.841343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.532772 (E_RNA) where: Base-Base interactions energy: -543.507 where: short stacking energy: -252.049 Base-Backbone interact. energy: 0.042 local terms energy: -219.068529 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -63.258 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: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -738.637440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.637440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.725770 (E_RNA) where: Base-Base interactions energy: -511.809 where: short stacking energy: -207.949 Base-Backbone interact. energy: -1.133 local terms energy: -226.783245 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -673.381041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.381041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.488196 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -181.262 Base-Backbone interact. energy: -0.291 local terms energy: -238.708010 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -635.253660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.253660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.052842 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -200.714 Base-Backbone interact. energy: 1.754 local terms energy: -208.124995 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1051.682578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.682578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.135305 (E_RNA) where: Base-Base interactions energy: -748.261 where: short stacking energy: -323.370 Base-Backbone interact. energy: -1.648 local terms energy: -303.226806 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -93.797 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1015.797763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.797763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.202129 (E_RNA) where: Base-Base interactions energy: -707.687 where: short stacking energy: -296.964 Base-Backbone interact. energy: -1.043 local terms energy: -310.472411 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -59.374 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -85.655 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -968.410986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.410986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.820522 (E_RNA) where: Base-Base interactions energy: -672.208 where: short stacking energy: -286.888 Base-Backbone interact. energy: -0.571 local terms energy: -296.041930 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -84.861 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -965.624741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.624741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.831650 (E_RNA) where: Base-Base interactions energy: -666.387 where: short stacking energy: -294.196 Base-Backbone interact. energy: -0.958 local terms energy: -300.486709 where: bonds (distance) C4'-P energy: -56.701 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -60.754 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -87.171 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -936.322865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.322865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.018985 (E_RNA) where: Base-Base interactions energy: -657.859 where: short stacking energy: -273.916 Base-Backbone interact. energy: -0.895 local terms energy: -278.265903 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -78.193 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -920.083902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.083902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.001181 (E_RNA) where: Base-Base interactions energy: -644.547 where: short stacking energy: -266.934 Base-Backbone interact. energy: -0.659 local terms energy: -277.795172 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -79.266 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -743.892434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.892434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.422594 (E_RNA) where: Base-Base interactions energy: -493.195 where: short stacking energy: -222.738 Base-Backbone interact. energy: -0.612 local terms energy: -250.614632 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -58.235 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -742.648782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.648782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.324304 (E_RNA) where: Base-Base interactions energy: -507.364 where: short stacking energy: -211.160 Base-Backbone interact. energy: -0.918 local terms energy: -235.041934 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -56.854 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -678.307901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.307901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.133291 (E_RNA) where: Base-Base interactions energy: -470.886 where: short stacking energy: -198.296 Base-Backbone interact. energy: -0.289 local terms energy: -210.958449 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -673.851571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.851571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.299461 (E_RNA) where: Base-Base interactions energy: -472.131 where: short stacking energy: -209.840 Base-Backbone interact. energy: -2.380 local terms energy: -206.788537 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1050.603985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.603985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.397098 (E_RNA) where: Base-Base interactions energy: -753.411 where: short stacking energy: -311.744 Base-Backbone interact. energy: -0.675 local terms energy: -298.311491 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -63.633 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -84.797 Dist. restrs. and SS energy: 1.793 (S_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: 316 Temperature: 0.950000 Total energy: -1005.651673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.651673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.400837 (E_RNA) where: Base-Base interactions energy: -696.700 where: short stacking energy: -294.434 Base-Backbone interact. energy: -1.358 local terms energy: -311.342859 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -48.147 tors. eta vs tors. theta energy: -87.127 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -968.878043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.878043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.200123 (E_RNA) where: Base-Base interactions energy: -663.652 where: short stacking energy: -284.008 Base-Backbone interact. energy: -0.866 local terms energy: -305.681826 where: bonds (distance) C4'-P energy: -55.993 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -83.857 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -946.552509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.552509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.939311 (E_RNA) where: Base-Base interactions energy: -657.553 where: short stacking energy: -265.993 Base-Backbone interact. energy: -0.753 local terms energy: -288.633478 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -82.017 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -955.034079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.034079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.779046 (E_RNA) where: Base-Base interactions energy: -675.024 where: short stacking energy: -276.036 Base-Backbone interact. energy: -0.820 local terms energy: -280.935170 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -65.397 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -74.795 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -920.754734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.754734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.075696 (E_RNA) where: Base-Base interactions energy: -659.951 where: short stacking energy: -269.465 Base-Backbone interact. energy: -1.128 local terms energy: -261.996178 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -75.320 Dist. restrs. and SS energy: 2.321 (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: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -779.081685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.081685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.901754 (E_RNA) where: Base-Base interactions energy: -555.177 where: short stacking energy: -232.546 Base-Backbone interact. energy: -0.824 local terms energy: -224.900920 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -59.914 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -741.984758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.984758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.787848 (E_RNA) where: Base-Base interactions energy: -491.543 where: short stacking energy: -216.847 Base-Backbone interact. energy: -0.328 local terms energy: -250.916995 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -52.829 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -716.045898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.045898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.006243 (E_RNA) where: Base-Base interactions energy: -520.411 where: short stacking energy: -213.882 Base-Backbone interact. energy: -1.323 local terms energy: -199.272811 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -623.233892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.233892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.474496 (E_RNA) where: Base-Base interactions energy: -429.034 where: short stacking energy: -178.767 Base-Backbone interact. energy: -0.692 local terms energy: -200.748396 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1056.642079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.642079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.448529 (E_RNA) where: Base-Base interactions energy: -745.700 where: short stacking energy: -293.992 Base-Backbone interact. energy: 0.300 local terms energy: -313.048967 where: bonds (distance) C4'-P energy: -65.269 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -68.813 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -83.930 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1010.619540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.619540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.947746 (E_RNA) where: Base-Base interactions energy: -708.319 where: short stacking energy: -301.278 Base-Backbone interact. energy: -0.847 local terms energy: -304.781775 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -87.927 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -970.371193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.371193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.801737 (E_RNA) where: Base-Base interactions energy: -666.149 where: short stacking energy: -291.874 Base-Backbone interact. energy: -1.454 local terms energy: -305.199119 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -70.218 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -87.129 Dist. restrs. and SS energy: 2.431 (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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -957.700687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.700687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.087418 (E_RNA) where: Base-Base interactions energy: -657.626 where: short stacking energy: -287.557 Base-Backbone interact. energy: -0.778 local terms energy: -301.683312 where: bonds (distance) C4'-P energy: -62.945 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -60.475 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -93.052 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -932.947690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.947690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.419894 (E_RNA) where: Base-Base interactions energy: -638.027 where: short stacking energy: -275.962 Base-Backbone interact. energy: -1.366 local terms energy: -294.027382 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -82.363 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -938.559386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.559386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.679496 (E_RNA) where: Base-Base interactions energy: -662.073 where: short stacking energy: -278.922 Base-Backbone interact. energy: 1.160 local terms energy: -279.766815 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -75.773 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: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -726.998083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.998083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.017626 (E_RNA) where: Base-Base interactions energy: -482.930 where: short stacking energy: -198.087 Base-Backbone interact. energy: -0.223 local terms energy: -244.864809 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -53.131 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -729.407633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.407633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.170918 (E_RNA) where: Base-Base interactions energy: -493.493 where: short stacking energy: -207.159 Base-Backbone interact. energy: 2.607 local terms energy: -239.284997 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -708.277380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.277380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.966069 (E_RNA) where: Base-Base interactions energy: -489.742 where: short stacking energy: -202.627 Base-Backbone interact. energy: 0.645 local terms energy: -221.868511 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -634.256732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.256732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.004798 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -179.403 Base-Backbone interact. energy: 0.261 local terms energy: -204.503843 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1042.209902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.209902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.247596 (E_RNA) where: Base-Base interactions energy: -734.529 where: short stacking energy: -312.771 Base-Backbone interact. energy: -1.231 local terms energy: -311.487701 where: bonds (distance) C4'-P energy: -57.710 bonds (distance) P-C4' energy: -61.307 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -91.018 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1022.517493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.517493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.179307 (E_RNA) where: Base-Base interactions energy: -724.231 where: short stacking energy: -295.899 Base-Backbone interact. energy: -0.664 local terms energy: -300.284794 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -89.607 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -974.252802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.252802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.736664 (E_RNA) where: Base-Base interactions energy: -675.650 where: short stacking energy: -295.858 Base-Backbone interact. energy: -1.873 local terms energy: -298.213633 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -87.038 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -969.748669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.748669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.909796 (E_RNA) where: Base-Base interactions energy: -674.229 where: short stacking energy: -288.741 Base-Backbone interact. energy: -1.106 local terms energy: -296.574998 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -83.734 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -950.136282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.136282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.521987 (E_RNA) where: Base-Base interactions energy: -667.299 where: short stacking energy: -280.880 Base-Backbone interact. energy: 2.059 local terms energy: -285.282741 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -82.595 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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -944.106254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.106254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.726557 (E_RNA) where: Base-Base interactions energy: -659.099 where: short stacking energy: -274.859 Base-Backbone interact. energy: -1.177 local terms energy: -285.450549 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -78.258 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -736.398150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.398150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.001144 (E_RNA) where: Base-Base interactions energy: -503.311 where: short stacking energy: -228.004 Base-Backbone interact. energy: -0.455 local terms energy: -233.235075 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -59.676 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: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -731.181940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.181940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.931778 (E_RNA) where: Base-Base interactions energy: -485.229 where: short stacking energy: -226.973 Base-Backbone interact. energy: -0.687 local terms energy: -247.015779 where: bonds (distance) C4'-P energy: -59.239 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -61.023 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -705.998381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.998381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.617263 (E_RNA) where: Base-Base interactions energy: -493.540 where: short stacking energy: -206.992 Base-Backbone interact. energy: 3.091 local terms energy: -217.168412 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -631.310028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.310028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.290153 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -176.085 Base-Backbone interact. energy: -1.411 local terms energy: -207.914724 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -58.301 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 6.980 (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: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1039.118335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.118335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.472366 (E_RNA) where: Base-Base interactions energy: -739.550 where: short stacking energy: -303.847 Base-Backbone interact. energy: 0.164 local terms energy: -305.086537 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -48.154 tors. eta vs tors. theta energy: -83.534 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1031.610018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.610018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.024927 (E_RNA) where: Base-Base interactions energy: -736.289 where: short stacking energy: -319.244 Base-Backbone interact. energy: -1.949 local terms energy: -295.787283 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -47.217 tors. eta vs tors. theta energy: -89.430 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -984.181739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.181739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.978287 (E_RNA) where: Base-Base interactions energy: -683.308 where: short stacking energy: -280.233 Base-Backbone interact. energy: -0.773 local terms energy: -301.897220 where: bonds (distance) C4'-P energy: -56.068 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -82.789 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -948.446923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.446923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.624049 (E_RNA) where: Base-Base interactions energy: -649.260 where: short stacking energy: -281.707 Base-Backbone interact. energy: 1.389 local terms energy: -302.752368 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -62.590 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -79.246 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -933.264049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.264049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.791093 (E_RNA) where: Base-Base interactions energy: -643.553 where: short stacking energy: -262.697 Base-Backbone interact. energy: -0.883 local terms energy: -289.354425 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -79.801 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -911.342286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.342286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.982503 (E_RNA) where: Base-Base interactions energy: -637.290 where: short stacking energy: -263.968 Base-Backbone interact. energy: 0.737 local terms energy: -275.429482 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -65.138 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -70.099 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -780.559435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.559435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.429120 (E_RNA) where: Base-Base interactions energy: -536.329 where: short stacking energy: -249.469 Base-Backbone interact. energy: -0.362 local terms energy: -244.738623 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -68.979 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -714.554918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.554918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.124196 (E_RNA) where: Base-Base interactions energy: -479.049 where: short stacking energy: -203.707 Base-Backbone interact. energy: -0.766 local terms energy: -235.308945 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -46.518 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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -685.030736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.030736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.614472 (E_RNA) where: Base-Base interactions energy: -467.436 where: short stacking energy: -201.143 Base-Backbone interact. energy: 1.607 local terms energy: -221.786280 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 2.584 (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: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -639.210156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.210156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.445801 (E_RNA) where: Base-Base interactions energy: -437.041 where: short stacking energy: -173.073 Base-Backbone interact. energy: 1.924 local terms energy: -209.328785 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 5.236 (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: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1045.928455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.928455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.816944 (E_RNA) where: Base-Base interactions energy: -745.362 where: short stacking energy: -319.272 Base-Backbone interact. energy: -0.267 local terms energy: -305.188508 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -85.471 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1026.016899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.016899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.964845 (E_RNA) where: Base-Base interactions energy: -724.470 where: short stacking energy: -314.046 Base-Backbone interact. energy: -0.804 local terms energy: -302.691151 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -63.986 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -90.221 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -981.104165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.104165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.159575 (E_RNA) where: Base-Base interactions energy: -688.596 where: short stacking energy: -293.474 Base-Backbone interact. energy: 0.127 local terms energy: -294.691501 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -46.897 tors. eta vs tors. theta energy: -85.629 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -959.671650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.671650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.706694 (E_RNA) where: Base-Base interactions energy: -674.096 where: short stacking energy: -278.825 Base-Backbone interact. energy: -0.995 local terms energy: -286.616101 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -81.656 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -933.545376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.545376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.078905 (E_RNA) where: Base-Base interactions energy: -664.790 where: short stacking energy: -285.615 Base-Backbone interact. energy: 0.228 local terms energy: -269.517570 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -78.149 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -903.004616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.004616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.765362 (E_RNA) where: Base-Base interactions energy: -630.262 where: short stacking energy: -263.912 Base-Backbone interact. energy: -2.040 local terms energy: -271.463845 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -61.923 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -78.897 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: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -766.281917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.281917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.300921 (E_RNA) where: Base-Base interactions energy: -513.055 where: short stacking energy: -238.027 Base-Backbone interact. energy: -0.900 local terms energy: -253.346095 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -704.489531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.489531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.676176 (E_RNA) where: Base-Base interactions energy: -461.540 where: short stacking energy: -195.573 Base-Backbone interact. energy: 1.196 local terms energy: -245.332234 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -697.896583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.896583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.760099 (E_RNA) where: Base-Base interactions energy: -480.968 where: short stacking energy: -220.746 Base-Backbone interact. energy: -1.025 local terms energy: -218.767015 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -657.896982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.896982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.422333 (E_RNA) where: Base-Base interactions energy: -465.813 where: short stacking energy: -185.029 Base-Backbone interact. energy: 0.638 local terms energy: -197.246719 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -36.719 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1037.778073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.778073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.119884 (E_RNA) where: Base-Base interactions energy: -718.945 where: short stacking energy: -301.047 Base-Backbone interact. energy: 0.552 local terms energy: -323.726819 where: bonds (distance) C4'-P energy: -60.788 bonds (distance) P-C4' energy: -64.014 flat angles C4'-P-C4' energy: -66.124 flat angles P-C4'-P energy: -46.611 tors. eta vs tors. theta energy: -86.189 Dist. restrs. and SS energy: 4.342 (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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1024.035269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.035269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.154689 (E_RNA) where: Base-Base interactions energy: -722.862 where: short stacking energy: -311.159 Base-Backbone interact. energy: -0.288 local terms energy: -303.004226 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -66.945 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -89.532 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -983.050634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.050634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.954461 (E_RNA) where: Base-Base interactions energy: -683.753 where: short stacking energy: -303.689 Base-Backbone interact. energy: -1.684 local terms energy: -298.517224 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -65.477 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -86.210 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: 321 Temperature: 1.050000 Total energy: -963.310756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.310756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.760484 (E_RNA) where: Base-Base interactions energy: -676.357 where: short stacking energy: -289.011 Base-Backbone interact. energy: 0.812 local terms energy: -290.215348 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -83.713 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -965.901437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.901437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.862452 (E_RNA) where: Base-Base interactions energy: -671.597 where: short stacking energy: -288.778 Base-Backbone interact. energy: -1.540 local terms energy: -293.725950 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -63.353 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -82.766 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -906.195420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.195420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.323778 (E_RNA) where: Base-Base interactions energy: -633.620 where: short stacking energy: -268.824 Base-Backbone interact. energy: -0.724 local terms energy: -271.980434 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -80.099 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -789.902319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.902319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.233050 (E_RNA) where: Base-Base interactions energy: -536.624 where: short stacking energy: -232.164 Base-Backbone interact. energy: -0.624 local terms energy: -252.985000 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -67.582 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: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -712.313642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.313642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.674994 (E_RNA) where: Base-Base interactions energy: -472.774 where: short stacking energy: -194.864 Base-Backbone interact. energy: -0.258 local terms energy: -241.642526 where: bonds (distance) C4'-P energy: -58.659 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -723.337463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.337463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.361263 (E_RNA) where: Base-Base interactions energy: -481.021 where: short stacking energy: -215.016 Base-Backbone interact. energy: -0.151 local terms energy: -243.188379 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -672.381438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.381438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.983028 (E_RNA) where: Base-Base interactions energy: -468.258 where: short stacking energy: -182.632 Base-Backbone interact. energy: 3.277 local terms energy: -213.002801 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1041.545811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.545811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.292583 (E_RNA) where: Base-Base interactions energy: -723.902 where: short stacking energy: -314.837 Base-Backbone interact. energy: -0.149 local terms energy: -320.242098 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -91.660 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1015.771155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.771155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.075437 (E_RNA) where: Base-Base interactions energy: -709.308 where: short stacking energy: -281.892 Base-Backbone interact. energy: -1.088 local terms energy: -308.679197 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -63.202 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -81.007 Dist. restrs. and SS energy: 3.304 (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: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -974.158409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.158409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.906893 (E_RNA) where: Base-Base interactions energy: -660.818 where: short stacking energy: -279.883 Base-Backbone interact. energy: -2.492 local terms energy: -312.596384 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -69.056 flat angles P-C4'-P energy: -47.364 tors. eta vs tors. theta energy: -87.485 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -978.951981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.951981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.791270 (E_RNA) where: Base-Base interactions energy: -671.195 where: short stacking energy: -278.786 Base-Backbone interact. energy: -1.347 local terms energy: -307.250051 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -62.696 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -87.371 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -965.914268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.914268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.632383 (E_RNA) where: Base-Base interactions energy: -676.365 where: short stacking energy: -290.615 Base-Backbone interact. energy: 0.247 local terms energy: -290.513848 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -79.486 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: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -899.953941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.953941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.530013 (E_RNA) where: Base-Base interactions energy: -633.468 where: short stacking energy: -260.727 Base-Backbone interact. energy: 5.947 local terms energy: -274.009141 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -63.604 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -70.297 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -740.742603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.742603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.175970 (E_RNA) where: Base-Base interactions energy: -504.079 where: short stacking energy: -214.408 Base-Backbone interact. energy: -1.024 local terms energy: -236.072606 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -54.595 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: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -745.811761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.811761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.317322 (E_RNA) where: Base-Base interactions energy: -493.663 where: short stacking energy: -221.643 Base-Backbone interact. energy: 0.998 local terms energy: -253.652354 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -60.296 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -727.580181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.580181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.839386 (E_RNA) where: Base-Base interactions energy: -488.683 where: short stacking energy: -194.878 Base-Backbone interact. energy: 0.176 local terms energy: -242.332085 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -56.721 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -655.437564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.437564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.972817 (E_RNA) where: Base-Base interactions energy: -463.751 where: short stacking energy: -190.079 Base-Backbone interact. energy: -3.713 local terms energy: -189.509040 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1046.885808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.885808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.357915 (E_RNA) where: Base-Base interactions energy: -740.779 where: short stacking energy: -320.963 Base-Backbone interact. energy: -0.354 local terms energy: -307.224409 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -45.185 tors. eta vs tors. theta energy: -93.144 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1016.359317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.359317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.221896 (E_RNA) where: Base-Base interactions energy: -718.300 where: short stacking energy: -300.042 Base-Backbone interact. energy: -1.789 local terms energy: -300.132204 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -85.014 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -996.391768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.391768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.753171 (E_RNA) where: Base-Base interactions energy: -690.513 where: short stacking energy: -284.466 Base-Backbone interact. energy: -3.725 local terms energy: -302.515882 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -60.265 flat angles C4'-P-C4' energy: -68.479 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -81.044 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -960.495010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.495010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.125837 (E_RNA) where: Base-Base interactions energy: -665.997 where: short stacking energy: -280.163 Base-Backbone interact. energy: -0.813 local terms energy: -294.315461 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -78.862 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -952.921194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.921194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.891356 (E_RNA) where: Base-Base interactions energy: -649.149 where: short stacking energy: -284.890 Base-Backbone interact. energy: -0.567 local terms energy: -305.175341 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -68.207 flat angles P-C4'-P energy: -50.767 tors. eta vs tors. theta energy: -89.686 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -878.504747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.504747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.257290 (E_RNA) where: Base-Base interactions energy: -625.619 where: short stacking energy: -260.957 Base-Backbone interact. energy: 0.317 local terms energy: -255.955384 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -72.287 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -764.658153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.658153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.508122 (E_RNA) where: Base-Base interactions energy: -524.165 where: short stacking energy: -225.225 Base-Backbone interact. energy: -0.586 local terms energy: -241.757405 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -722.017083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.017083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.091175 (E_RNA) where: Base-Base interactions energy: -492.970 where: short stacking energy: -211.410 Base-Backbone interact. energy: -1.066 local terms energy: -230.055290 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -703.615358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.615358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.440298 (E_RNA) where: Base-Base interactions energy: -472.318 where: short stacking energy: -196.876 Base-Backbone interact. energy: -1.510 local terms energy: -231.611936 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -59.633 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -703.148656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.148656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.842163 (E_RNA) where: Base-Base interactions energy: -483.063 where: short stacking energy: -207.129 Base-Backbone interact. energy: 1.765 local terms energy: -222.544082 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -44.366 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: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1042.327151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.327151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.560941 (E_RNA) where: Base-Base interactions energy: -738.292 where: short stacking energy: -317.626 Base-Backbone interact. energy: -0.239 local terms energy: -306.030247 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -86.868 Dist. restrs. and SS energy: 2.234 (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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1023.044968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.044968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.013458 (E_RNA) where: Base-Base interactions energy: -726.601 where: short stacking energy: -303.754 Base-Backbone interact. energy: -0.574 local terms energy: -298.839133 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -89.143 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -982.366184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.366184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.698887 (E_RNA) where: Base-Base interactions energy: -676.133 where: short stacking energy: -288.690 Base-Backbone interact. energy: -2.183 local terms energy: -304.383528 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -91.046 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: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -956.728720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.728720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.080687 (E_RNA) where: Base-Base interactions energy: -677.712 where: short stacking energy: -301.275 Base-Backbone interact. energy: -1.548 local terms energy: -277.820825 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -62.085 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -86.174 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -929.262048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.262048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.823726 (E_RNA) where: Base-Base interactions energy: -643.341 where: short stacking energy: -267.074 Base-Backbone interact. energy: -0.731 local terms energy: -285.751733 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -84.038 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -909.171748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.171748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.839887 (E_RNA) where: Base-Base interactions energy: -639.678 where: short stacking energy: -268.177 Base-Backbone interact. energy: -2.662 local terms energy: -269.500219 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -83.947 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -775.467058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.467058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.706087 (E_RNA) where: Base-Base interactions energy: -524.552 where: short stacking energy: -225.402 Base-Backbone interact. energy: -1.162 local terms energy: -251.992209 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -60.795 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -750.362542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.362542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.231971 (E_RNA) where: Base-Base interactions energy: -501.256 where: short stacking energy: -230.359 Base-Backbone interact. energy: -1.598 local terms energy: -248.378632 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -66.798 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: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -685.908255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.908255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.497674 (E_RNA) where: Base-Base interactions energy: -461.604 where: short stacking energy: -200.972 Base-Backbone interact. energy: -0.931 local terms energy: -225.962724 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -53.066 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -678.594381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.594381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.345455 (E_RNA) where: Base-Base interactions energy: -450.830 where: short stacking energy: -189.208 Base-Backbone interact. energy: -1.672 local terms energy: -227.842708 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -40.761 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: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1053.425559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.425559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.198768 (E_RNA) where: Base-Base interactions energy: -728.256 where: short stacking energy: -309.112 Base-Backbone interact. energy: -0.986 local terms energy: -326.956342 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -62.780 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -49.062 tors. eta vs tors. theta energy: -92.431 Dist. restrs. and SS energy: 2.773 (S_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: 325 Temperature: 0.950000 Total energy: -1022.799017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.799017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.516682 (E_RNA) where: Base-Base interactions energy: -706.795 where: short stacking energy: -313.164 Base-Backbone interact. energy: -0.733 local terms energy: -319.988206 where: bonds (distance) C4'-P energy: -60.407 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -93.642 Dist. restrs. and SS energy: 4.718 (S_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: 325 Temperature: 1.000000 Total energy: -974.859345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.859345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.881640 (E_RNA) where: Base-Base interactions energy: -673.961 where: short stacking energy: -274.146 Base-Backbone interact. energy: -1.615 local terms energy: -301.305575 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -86.865 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -969.961573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.961573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.322067 (E_RNA) where: Base-Base interactions energy: -687.470 where: short stacking energy: -282.930 Base-Backbone interact. energy: -0.430 local terms energy: -282.421570 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -85.427 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: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -945.288992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.288992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.669314 (E_RNA) where: Base-Base interactions energy: -660.126 where: short stacking energy: -278.193 Base-Backbone interact. energy: -1.447 local terms energy: -284.097125 where: bonds (distance) C4'-P energy: -63.016 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -85.066 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -894.250134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.250134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.092109 (E_RNA) where: Base-Base interactions energy: -626.769 where: short stacking energy: -264.857 Base-Backbone interact. energy: -2.543 local terms energy: -266.780358 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -74.308 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -811.252125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.252125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.912433 (E_RNA) where: Base-Base interactions energy: -538.827 where: short stacking energy: -246.089 Base-Backbone interact. energy: -0.539 local terms energy: -273.546446 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -693.092837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.092837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.745313 (E_RNA) where: Base-Base interactions energy: -482.893 where: short stacking energy: -205.941 Base-Backbone interact. energy: 3.286 local terms energy: -214.137834 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -43.988 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: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -719.289153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.289153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.413530 (E_RNA) where: Base-Base interactions energy: -475.218 where: short stacking energy: -205.951 Base-Backbone interact. energy: -0.704 local terms energy: -244.491773 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -725.982895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.982895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.146272 (E_RNA) where: Base-Base interactions energy: -482.783 where: short stacking energy: -208.600 Base-Backbone interact. energy: -1.345 local terms energy: -244.018124 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -55.319 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1048.023640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.023640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.840957 (E_RNA) where: Base-Base interactions energy: -726.367 where: short stacking energy: -305.798 Base-Backbone interact. energy: -1.221 local terms energy: -323.252193 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -73.151 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -87.863 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1026.679659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.679659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.257963 (E_RNA) where: Base-Base interactions energy: -703.886 where: short stacking energy: -300.983 Base-Backbone interact. energy: -1.743 local terms energy: -325.629619 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -64.781 flat angles C4'-P-C4' energy: -72.164 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -90.974 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -991.536999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.536999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.719755 (E_RNA) where: Base-Base interactions energy: -687.597 where: short stacking energy: -293.012 Base-Backbone interact. energy: -0.807 local terms energy: -303.315841 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -63.748 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -86.550 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -957.678769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.678769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.974582 (E_RNA) where: Base-Base interactions energy: -680.642 where: short stacking energy: -282.926 Base-Backbone interact. energy: -0.939 local terms energy: -278.393651 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -67.469 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -88.452 Dist. restrs. and SS energy: 2.296 (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: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -936.011256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.011256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.346486 (E_RNA) where: Base-Base interactions energy: -670.437 where: short stacking energy: -280.786 Base-Backbone interact. energy: -1.469 local terms energy: -264.440308 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -78.951 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -890.395615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.395615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.070552 (E_RNA) where: Base-Base interactions energy: -611.870 where: short stacking energy: -267.847 Base-Backbone interact. energy: -1.211 local terms energy: -278.990098 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -79.456 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: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -782.481578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.481578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.223624 (E_RNA) where: Base-Base interactions energy: -537.343 where: short stacking energy: -233.743 Base-Backbone interact. energy: -1.954 local terms energy: -245.926661 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -67.022 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -715.727760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.727760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.027416 (E_RNA) where: Base-Base interactions energy: -482.483 where: short stacking energy: -205.530 Base-Backbone interact. energy: -0.691 local terms energy: -232.854085 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -43.415 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -691.627818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.627818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.738731 (E_RNA) where: Base-Base interactions energy: -483.871 where: short stacking energy: -195.602 Base-Backbone interact. energy: -1.130 local terms energy: -208.738197 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 2.111 (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: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -710.132751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.132751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.994158 (E_RNA) where: Base-Base interactions energy: -484.101 where: short stacking energy: -208.897 Base-Backbone interact. energy: 0.433 local terms energy: -228.326543 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -59.342 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1034.771337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.771337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.599744 (E_RNA) where: Base-Base interactions energy: -715.019 where: short stacking energy: -303.202 Base-Backbone interact. energy: -0.890 local terms energy: -320.690681 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -63.693 flat angles C4'-P-C4' energy: -65.543 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -88.343 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -999.002060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.002060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.143757 (E_RNA) where: Base-Base interactions energy: -683.955 where: short stacking energy: -290.019 Base-Backbone interact. energy: -1.846 local terms energy: -313.342584 where: bonds (distance) C4'-P energy: -64.373 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -85.048 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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -999.708159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.708159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.248893 (E_RNA) where: Base-Base interactions energy: -704.195 where: short stacking energy: -301.292 Base-Backbone interact. energy: 0.707 local terms energy: -300.760771 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -87.750 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -962.023375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.023375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.359340 (E_RNA) where: Base-Base interactions energy: -674.449 where: short stacking energy: -279.187 Base-Backbone interact. energy: -2.439 local terms energy: -285.470856 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -87.802 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -946.896969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.896969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.095311 (E_RNA) where: Base-Base interactions energy: -655.415 where: short stacking energy: -285.160 Base-Backbone interact. energy: -0.759 local terms energy: -293.920957 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -86.790 Dist. restrs. and SS energy: 3.198 (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: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -879.098004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.098004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.483186 (E_RNA) where: Base-Base interactions energy: -619.751 where: short stacking energy: -261.256 Base-Backbone interact. energy: -1.356 local terms energy: -260.376462 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -76.080 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -794.821285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.821285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.082977 (E_RNA) where: Base-Base interactions energy: -559.350 where: short stacking energy: -242.018 Base-Backbone interact. energy: 1.717 local terms energy: -237.449648 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -41.231 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -707.704849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.704849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.628295 (E_RNA) where: Base-Base interactions energy: -483.377 where: short stacking energy: -210.579 Base-Backbone interact. energy: -0.009 local terms energy: -227.241990 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -686.654484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.654484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.297520 (E_RNA) where: Base-Base interactions energy: -470.674 where: short stacking energy: -188.453 Base-Backbone interact. energy: -2.232 local terms energy: -214.390848 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -46.509 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: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -700.501768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.501768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.463449 (E_RNA) where: Base-Base interactions energy: -478.330 where: short stacking energy: -207.965 Base-Backbone interact. energy: -0.966 local terms energy: -223.167329 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1040.350485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.350485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.998455 (E_RNA) where: Base-Base interactions energy: -727.158 where: short stacking energy: -318.327 Base-Backbone interact. energy: -0.470 local terms energy: -315.370144 where: bonds (distance) C4'-P energy: -66.138 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -91.913 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1012.416363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.416363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.523027 (E_RNA) where: Base-Base interactions energy: -702.851 where: short stacking energy: -302.764 Base-Backbone interact. energy: -2.538 local terms energy: -307.134548 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -69.095 flat angles P-C4'-P energy: -44.466 tors. eta vs tors. theta energy: -89.763 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -997.890991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.890991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.110780 (E_RNA) where: Base-Base interactions energy: -696.529 where: short stacking energy: -296.305 Base-Backbone interact. energy: 1.065 local terms energy: -306.646270 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -89.141 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -951.882876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.882876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.702953 (E_RNA) where: Base-Base interactions energy: -653.951 where: short stacking energy: -285.935 Base-Backbone interact. energy: -1.093 local terms energy: -297.658941 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -43.864 tors. eta vs tors. theta energy: -80.314 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -953.415059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.415059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.310327 (E_RNA) where: Base-Base interactions energy: -669.687 where: short stacking energy: -287.150 Base-Backbone interact. energy: -0.322 local terms energy: -285.301495 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -79.763 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -883.203887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.203887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.930322 (E_RNA) where: Base-Base interactions energy: -616.179 where: short stacking energy: -255.613 Base-Backbone interact. energy: -0.902 local terms energy: -266.848812 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -81.297 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -801.649192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.649192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.378484 (E_RNA) where: Base-Base interactions energy: -557.558 where: short stacking energy: -250.690 Base-Backbone interact. energy: -0.370 local terms energy: -244.450342 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -68.654 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -718.149911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.149911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.156954 (E_RNA) where: Base-Base interactions energy: -515.025 where: short stacking energy: -226.448 Base-Backbone interact. energy: 1.479 local terms energy: -206.610346 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -726.833778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.833778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.075789 (E_RNA) where: Base-Base interactions energy: -493.968 where: short stacking energy: -210.053 Base-Backbone interact. energy: 0.759 local terms energy: -235.866582 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -659.407797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.407797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.384015 (E_RNA) where: Base-Base interactions energy: -471.466 where: short stacking energy: -188.940 Base-Backbone interact. energy: 1.252 local terms energy: -191.170709 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1045.002437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.002437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.208534 (E_RNA) where: Base-Base interactions energy: -738.876 where: short stacking energy: -313.672 Base-Backbone interact. energy: -4.321 local terms energy: -304.011570 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -61.858 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -89.982 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1013.912769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.912769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.013401 (E_RNA) where: Base-Base interactions energy: -696.422 where: short stacking energy: -301.884 Base-Backbone interact. energy: 1.389 local terms energy: -318.980507 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -60.504 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -93.353 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1002.965299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.965299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.276829 (E_RNA) where: Base-Base interactions energy: -699.993 where: short stacking energy: -290.209 Base-Backbone interact. energy: -0.708 local terms energy: -305.576283 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -68.499 flat angles C4'-P-C4' energy: -64.556 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -79.857 Dist. restrs. and SS energy: 3.312 (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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -974.444018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.444018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.394036 (E_RNA) where: Base-Base interactions energy: -667.192 where: short stacking energy: -294.062 Base-Backbone interact. energy: 0.661 local terms energy: -308.863551 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -67.509 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -88.454 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -930.433035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.433035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.334901 (E_RNA) where: Base-Base interactions energy: -648.888 where: short stacking energy: -268.538 Base-Backbone interact. energy: -1.263 local terms energy: -281.183313 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -75.213 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: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -910.190443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.190443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.387901 (E_RNA) where: Base-Base interactions energy: -631.184 where: short stacking energy: -267.641 Base-Backbone interact. energy: -2.017 local terms energy: -278.186455 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -74.323 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -786.487709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.487709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.969519 (E_RNA) where: Base-Base interactions energy: -544.260 where: short stacking energy: -243.829 Base-Backbone interact. energy: -0.785 local terms energy: -243.925039 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -72.184 Dist. restrs. and SS energy: 2.482 (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: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -758.232112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.232112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.913290 (E_RNA) where: Base-Base interactions energy: -494.862 where: short stacking energy: -205.711 Base-Backbone interact. energy: -0.887 local terms energy: -264.164151 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -60.331 Dist. restrs. and SS energy: 1.681 (S_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: 329 Temperature: 1.300000 Total energy: -698.258907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.258907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.384126 (E_RNA) where: Base-Base interactions energy: -479.947 where: short stacking energy: -206.397 Base-Backbone interact. energy: -0.785 local terms energy: -219.652324 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -641.148320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.148320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.908865 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -181.865 Base-Backbone interact. energy: 1.151 local terms energy: -224.773310 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1031.177773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.177773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.482008 (E_RNA) where: Base-Base interactions energy: -711.396 where: short stacking energy: -311.864 Base-Backbone interact. energy: -1.036 local terms energy: -319.049449 where: bonds (distance) C4'-P energy: -59.572 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -64.729 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -93.208 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1027.419521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.419521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.214261 (E_RNA) where: Base-Base interactions energy: -722.058 where: short stacking energy: -301.950 Base-Backbone interact. energy: -1.384 local terms energy: -305.772548 where: bonds (distance) C4'-P energy: -61.567 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -63.683 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -87.733 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: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1011.602310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.602310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.970247 (E_RNA) where: Base-Base interactions energy: -706.588 where: short stacking energy: -308.475 Base-Backbone interact. energy: -2.151 local terms energy: -306.231045 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -63.690 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -94.237 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -957.485412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.485412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.128905 (E_RNA) where: Base-Base interactions energy: -658.399 where: short stacking energy: -279.121 Base-Backbone interact. energy: 0.053 local terms energy: -299.783162 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -87.322 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -960.449004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.449004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.669242 (E_RNA) where: Base-Base interactions energy: -669.704 where: short stacking energy: -286.660 Base-Backbone interact. energy: -0.991 local terms energy: -289.974828 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -62.585 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -86.531 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -914.571311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.571311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.043505 (E_RNA) where: Base-Base interactions energy: -635.595 where: short stacking energy: -271.087 Base-Backbone interact. energy: -1.007 local terms energy: -279.442169 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -82.443 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -742.211525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.211525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.979376 (E_RNA) where: Base-Base interactions energy: -513.870 where: short stacking energy: -222.650 Base-Backbone interact. energy: -3.070 local terms energy: -228.039865 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -794.112098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.112098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.590510 (E_RNA) where: Base-Base interactions energy: -550.489 where: short stacking energy: -233.750 Base-Backbone interact. energy: -1.845 local terms energy: -242.256879 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -61.897 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -718.551435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.551435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.880796 (E_RNA) where: Base-Base interactions energy: -479.181 where: short stacking energy: -221.793 Base-Backbone interact. energy: -0.252 local terms energy: -241.448468 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -632.004795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.004795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.368101 (E_RNA) where: Base-Base interactions energy: -439.699 where: short stacking energy: -184.125 Base-Backbone interact. energy: -1.359 local terms energy: -193.309813 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1018.436285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.436285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.042984 (E_RNA) where: Base-Base interactions energy: -711.111 where: short stacking energy: -306.232 Base-Backbone interact. energy: -0.536 local terms energy: -307.395969 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -63.718 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -95.193 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1032.230234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.230234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.851967 (E_RNA) where: Base-Base interactions energy: -711.462 where: short stacking energy: -308.439 Base-Backbone interact. energy: 0.053 local terms energy: -323.442867 where: bonds (distance) C4'-P energy: -65.132 bonds (distance) P-C4' energy: -60.505 flat angles C4'-P-C4' energy: -64.685 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -94.203 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1018.128433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.128433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.228180 (E_RNA) where: Base-Base interactions energy: -718.296 where: short stacking energy: -304.364 Base-Backbone interact. energy: -0.438 local terms energy: -301.493697 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -65.959 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -89.700 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -961.188770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.188770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.485340 (E_RNA) where: Base-Base interactions energy: -667.270 where: short stacking energy: -278.297 Base-Backbone interact. energy: -0.678 local terms energy: -293.537457 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -86.181 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -936.683603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.683603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.915702 (E_RNA) where: Base-Base interactions energy: -656.056 where: short stacking energy: -278.369 Base-Backbone interact. energy: -0.671 local terms energy: -280.188846 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -76.732 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -884.717769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.717769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.555806 (E_RNA) where: Base-Base interactions energy: -620.838 where: short stacking energy: -259.129 Base-Backbone interact. energy: 0.270 local terms energy: -265.988414 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -74.046 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -726.363399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.363399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.250323 (E_RNA) where: Base-Base interactions energy: -494.364 where: short stacking energy: -216.142 Base-Backbone interact. energy: -0.843 local terms energy: -234.043416 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -779.603778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.603778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.068916 (E_RNA) where: Base-Base interactions energy: -559.285 where: short stacking energy: -220.434 Base-Backbone interact. energy: 5.852 local terms energy: -229.635970 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -59.392 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -676.753823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.753823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.622982 (E_RNA) where: Base-Base interactions energy: -460.250 where: short stacking energy: -195.680 Base-Backbone interact. energy: -0.893 local terms energy: -222.480394 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -627.904431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.904431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.765715 (E_RNA) where: Base-Base interactions energy: -435.216 where: short stacking energy: -186.600 Base-Backbone interact. energy: -0.862 local terms energy: -194.687975 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -32.054 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: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1018.018107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.018107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.633805 (E_RNA) where: Base-Base interactions energy: -704.217 where: short stacking energy: -315.881 Base-Backbone interact. energy: -1.212 local terms energy: -313.205257 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -91.147 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: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1007.316515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.316515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.733839 (E_RNA) where: Base-Base interactions energy: -703.958 where: short stacking energy: -305.998 Base-Backbone interact. energy: 0.700 local terms energy: -306.476502 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -93.578 Dist. restrs. and SS energy: 2.417 (S_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: 332 Temperature: 1.000000 Total energy: -982.683119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.683119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.053502 (E_RNA) where: Base-Base interactions energy: -674.288 where: short stacking energy: -298.049 Base-Backbone interact. energy: -0.542 local terms energy: -308.223769 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -69.915 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -93.886 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -994.633176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.633176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.142515 (E_RNA) where: Base-Base interactions energy: -679.955 where: short stacking energy: -289.863 Base-Backbone interact. energy: 0.294 local terms energy: -316.482298 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -87.474 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -932.977847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.977847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.294020 (E_RNA) where: Base-Base interactions energy: -647.176 where: short stacking energy: -275.351 Base-Backbone interact. energy: -1.136 local terms energy: -284.981773 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -76.897 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -909.203352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.203352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.198518 (E_RNA) where: Base-Base interactions energy: -647.719 where: short stacking energy: -280.215 Base-Backbone interact. energy: 0.534 local terms energy: -264.014244 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -76.166 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -790.879113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.879113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.266337 (E_RNA) where: Base-Base interactions energy: -551.517 where: short stacking energy: -235.103 Base-Backbone interact. energy: 1.252 local terms energy: -245.000808 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -721.712018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.712018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.040708 (E_RNA) where: Base-Base interactions energy: -499.657 where: short stacking energy: -197.821 Base-Backbone interact. energy: -2.558 local terms energy: -221.825715 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -700.214890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.214890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.808775 (E_RNA) where: Base-Base interactions energy: -486.826 where: short stacking energy: -204.753 Base-Backbone interact. energy: -0.185 local terms energy: -213.797674 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -643.888783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.888783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.856722 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -196.122 Base-Backbone interact. energy: 0.127 local terms energy: -230.103508 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1008.922327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.922327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.198143 (E_RNA) where: Base-Base interactions energy: -701.954 where: short stacking energy: -294.086 Base-Backbone interact. energy: -2.306 local terms energy: -304.938639 where: bonds (distance) C4'-P energy: -61.655 bonds (distance) P-C4' energy: -59.466 flat angles C4'-P-C4' energy: -62.566 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -79.868 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1002.612989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.612989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.764174 (E_RNA) where: Base-Base interactions energy: -693.887 where: short stacking energy: -288.763 Base-Backbone interact. energy: -0.980 local terms energy: -307.896833 where: bonds (distance) C4'-P energy: -58.054 bonds (distance) P-C4' energy: -62.888 flat angles C4'-P-C4' energy: -63.588 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -86.057 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -982.250635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.250635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.029218 (E_RNA) where: Base-Base interactions energy: -700.937 where: short stacking energy: -296.797 Base-Backbone interact. energy: -0.296 local terms energy: -283.796736 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -79.874 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -974.525043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.525043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.640667 (E_RNA) where: Base-Base interactions energy: -691.554 where: short stacking energy: -280.380 Base-Backbone interact. energy: -1.454 local terms energy: -283.632716 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -62.177 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -89.166 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -949.856683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.856683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.244704 (E_RNA) where: Base-Base interactions energy: -672.975 where: short stacking energy: -291.461 Base-Backbone interact. energy: -0.175 local terms energy: -277.095084 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -66.397 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -78.440 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: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -891.396073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.396073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.959966 (E_RNA) where: Base-Base interactions energy: -609.150 where: short stacking energy: -242.852 Base-Backbone interact. energy: -1.153 local terms energy: -284.656994 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -71.037 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -820.556586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.556586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.470534 (E_RNA) where: Base-Base interactions energy: -565.441 where: short stacking energy: -236.921 Base-Backbone interact. energy: -0.853 local terms energy: -260.176328 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -72.342 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -740.683806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.683806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.830950 (E_RNA) where: Base-Base interactions energy: -510.994 where: short stacking energy: -206.382 Base-Backbone interact. energy: -2.435 local terms energy: -229.402007 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -55.193 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -763.347889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.347889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.552751 (E_RNA) where: Base-Base interactions energy: -522.182 where: short stacking energy: -226.027 Base-Backbone interact. energy: -2.042 local terms energy: -239.328580 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -56.121 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -632.482637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.482637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.216882 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -191.831 Base-Backbone interact. energy: -1.291 local terms energy: -197.950127 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1023.388511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.388511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.661034 (E_RNA) where: Base-Base interactions energy: -712.938 where: short stacking energy: -313.358 Base-Backbone interact. energy: -0.624 local terms energy: -310.099540 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -86.230 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: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -989.857282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.857282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.017670 (E_RNA) where: Base-Base interactions energy: -678.496 where: short stacking energy: -303.386 Base-Backbone interact. energy: -0.696 local terms energy: -310.825671 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -67.974 flat angles P-C4'-P energy: -44.295 tors. eta vs tors. theta energy: -83.423 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -998.750546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.750546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.444832 (E_RNA) where: Base-Base interactions energy: -701.642 where: short stacking energy: -289.856 Base-Backbone interact. energy: -0.916 local terms energy: -298.886331 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -82.780 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -967.143673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.143673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.597210 (E_RNA) where: Base-Base interactions energy: -689.219 where: short stacking energy: -279.120 Base-Backbone interact. energy: 3.143 local terms energy: -282.521356 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -64.262 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -79.520 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -920.766244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.766244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.023484 (E_RNA) where: Base-Base interactions energy: -645.674 where: short stacking energy: -270.516 Base-Backbone interact. energy: -0.888 local terms energy: -276.461454 where: bonds (distance) C4'-P energy: -59.806 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -72.525 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -906.051253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.051253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.706744 (E_RNA) where: Base-Base interactions energy: -616.068 where: short stacking energy: -271.077 Base-Backbone interact. energy: -0.501 local terms energy: -292.137681 where: bonds (distance) C4'-P energy: -61.976 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -63.398 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -85.021 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -835.940422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.940422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.512369 (E_RNA) where: Base-Base interactions energy: -579.171 where: short stacking energy: -239.969 Base-Backbone interact. energy: 0.993 local terms energy: -262.333941 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -72.043 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -705.976380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.976380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.350541 (E_RNA) where: Base-Base interactions energy: -461.079 where: short stacking energy: -186.888 Base-Backbone interact. energy: 2.774 local terms energy: -252.045775 where: bonds (distance) C4'-P energy: -55.242 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -677.668532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.668532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.065972 (E_RNA) where: Base-Base interactions energy: -449.115 where: short stacking energy: -193.339 Base-Backbone interact. energy: -0.436 local terms energy: -234.514785 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 6.397 (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: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -702.864436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.864436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.946160 (E_RNA) where: Base-Base interactions energy: -472.114 where: short stacking energy: -182.609 Base-Backbone interact. energy: -2.284 local terms energy: -229.548638 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1040.018529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.018529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.609455 (E_RNA) where: Base-Base interactions energy: -723.172 where: short stacking energy: -313.535 Base-Backbone interact. energy: -0.867 local terms energy: -316.570380 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -63.911 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -47.455 tors. eta vs tors. theta energy: -87.774 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -997.407583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.407583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.683367 (E_RNA) where: Base-Base interactions energy: -695.698 where: short stacking energy: -294.621 Base-Backbone interact. energy: -0.673 local terms energy: -301.312528 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -83.711 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -995.068976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.068976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.139391 (E_RNA) where: Base-Base interactions energy: -696.047 where: short stacking energy: -299.127 Base-Backbone interact. energy: -0.230 local terms energy: -300.862846 where: bonds (distance) C4'-P energy: -64.349 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -89.705 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -978.661851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.661851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.235192 (E_RNA) where: Base-Base interactions energy: -689.264 where: short stacking energy: -288.722 Base-Backbone interact. energy: -1.992 local terms energy: -289.979474 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -86.549 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -930.788284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.788284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.249084 (E_RNA) where: Base-Base interactions energy: -653.696 where: short stacking energy: -284.876 Base-Backbone interact. energy: -0.257 local terms energy: -278.296729 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -86.245 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -927.955216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.955216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.455590 (E_RNA) where: Base-Base interactions energy: -635.187 where: short stacking energy: -266.685 Base-Backbone interact. energy: -0.893 local terms energy: -294.375574 where: bonds (distance) C4'-P energy: -58.204 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -80.521 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -813.007784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.007784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.139310 (E_RNA) where: Base-Base interactions energy: -561.641 where: short stacking energy: -245.401 Base-Backbone interact. energy: -3.720 local terms energy: -252.778331 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -60.009 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -693.474355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.474355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.518374 (E_RNA) where: Base-Base interactions energy: -489.893 where: short stacking energy: -193.278 Base-Backbone interact. energy: 4.561 local terms energy: -212.186653 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -653.058723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.058723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.239426 (E_RNA) where: Base-Base interactions energy: -436.502 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.306 local terms energy: -218.431201 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -703.409756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.409756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.766120 (E_RNA) where: Base-Base interactions energy: -448.948 where: short stacking energy: -187.694 Base-Backbone interact. energy: -0.511 local terms energy: -256.307269 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 2.356 (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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1020.017479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.017479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.612502 (E_RNA) where: Base-Base interactions energy: -704.208 where: short stacking energy: -298.576 Base-Backbone interact. energy: -0.977 local terms energy: -315.427597 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -64.432 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -92.411 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1003.811247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.811247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.267032 (E_RNA) where: Base-Base interactions energy: -693.743 where: short stacking energy: -311.740 Base-Backbone interact. energy: -0.003 local terms energy: -310.521202 where: bonds (distance) C4'-P energy: -60.522 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -65.112 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -91.194 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1009.773751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.773751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.397184 (E_RNA) where: Base-Base interactions energy: -709.303 where: short stacking energy: -294.408 Base-Backbone interact. energy: -2.550 local terms energy: -300.544144 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -66.890 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -82.644 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -951.838662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.838662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.693028 (E_RNA) where: Base-Base interactions energy: -662.491 where: short stacking energy: -279.491 Base-Backbone interact. energy: -2.252 local terms energy: -288.950031 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -85.821 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -963.969760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.969760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.315922 (E_RNA) where: Base-Base interactions energy: -674.640 where: short stacking energy: -294.546 Base-Backbone interact. energy: 4.046 local terms energy: -293.722273 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -84.854 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -930.351369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.351369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.571160 (E_RNA) where: Base-Base interactions energy: -645.732 where: short stacking energy: -277.926 Base-Backbone interact. energy: -1.843 local terms energy: -284.996179 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -61.134 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -82.975 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -712.762545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.762545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.692697 (E_RNA) where: Base-Base interactions energy: -487.774 where: short stacking energy: -208.894 Base-Backbone interact. energy: 2.161 local terms energy: -232.079813 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -798.400239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.400239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.324579 (E_RNA) where: Base-Base interactions energy: -553.746 where: short stacking energy: -231.534 Base-Backbone interact. energy: -1.828 local terms energy: -247.750084 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -77.327 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -662.931156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.931156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.391764 (E_RNA) where: Base-Base interactions energy: -438.091 where: short stacking energy: -161.021 Base-Backbone interact. energy: -1.105 local terms energy: -227.195717 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -44.079 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: 336 Temperature: 1.350000 Total energy: -676.878060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.878060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.407294 (E_RNA) where: Base-Base interactions energy: -457.725 where: short stacking energy: -192.684 Base-Backbone interact. energy: -0.529 local terms energy: -219.153307 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1025.704186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.704186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.985886 (E_RNA) where: Base-Base interactions energy: -698.319 where: short stacking energy: -304.008 Base-Backbone interact. energy: -0.754 local terms energy: -326.912351 where: bonds (distance) C4'-P energy: -62.593 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -49.105 tors. eta vs tors. theta energy: -91.852 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1038.330135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.330135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.589883 (E_RNA) where: Base-Base interactions energy: -722.188 where: short stacking energy: -309.106 Base-Backbone interact. energy: -0.340 local terms energy: -318.062129 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -66.058 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -86.819 Dist. restrs. and SS energy: 2.260 (S_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: 337 Temperature: 1.000000 Total energy: -981.095481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.095481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.172695 (E_RNA) where: Base-Base interactions energy: -678.723 where: short stacking energy: -291.525 Base-Backbone interact. energy: -2.226 local terms energy: -300.223629 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -62.783 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -87.446 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -966.617771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.617771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.490612 (E_RNA) where: Base-Base interactions energy: -669.098 where: short stacking energy: -301.240 Base-Backbone interact. energy: -2.256 local terms energy: -299.136246 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -61.691 flat angles C4'-P-C4' energy: -62.042 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -90.855 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -938.022248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.022248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.450761 (E_RNA) where: Base-Base interactions energy: -658.535 where: short stacking energy: -290.727 Base-Backbone interact. energy: -0.688 local terms energy: -279.228366 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -79.391 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -913.256258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.256258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.819062 (E_RNA) where: Base-Base interactions energy: -631.232 where: short stacking energy: -270.870 Base-Backbone interact. energy: 1.258 local terms energy: -284.845193 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -86.746 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: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -732.178150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.178150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.867761 (E_RNA) where: Base-Base interactions energy: -510.671 where: short stacking energy: -213.974 Base-Backbone interact. energy: 0.179 local terms energy: -224.375876 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -54.140 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: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -780.661402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.661402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.208685 (E_RNA) where: Base-Base interactions energy: -554.630 where: short stacking energy: -216.082 Base-Backbone interact. energy: -1.073 local terms energy: -229.505682 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -66.760 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -707.652805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.652805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.637685 (E_RNA) where: Base-Base interactions energy: -494.770 where: short stacking energy: -197.099 Base-Backbone interact. energy: 2.235 local terms energy: -216.102827 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -671.767656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.767656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.751993 (E_RNA) where: Base-Base interactions energy: -451.767 where: short stacking energy: -195.946 Base-Backbone interact. energy: 4.526 local terms energy: -225.510246 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1047.281464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.281464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.142208 (E_RNA) where: Base-Base interactions energy: -722.337 where: short stacking energy: -301.954 Base-Backbone interact. energy: -2.282 local terms energy: -324.523149 where: bonds (distance) C4'-P energy: -62.599 bonds (distance) P-C4' energy: -63.880 flat angles C4'-P-C4' energy: -67.809 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -87.026 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -992.010229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.010229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.154517 (E_RNA) where: Base-Base interactions energy: -692.779 where: short stacking energy: -296.670 Base-Backbone interact. energy: 0.722 local terms energy: -300.097277 where: bonds (distance) C4'-P energy: -58.436 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -79.233 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -972.292146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.292146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.798684 (E_RNA) where: Base-Base interactions energy: -668.329 where: short stacking energy: -292.799 Base-Backbone interact. energy: -2.114 local terms energy: -303.355407 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -62.439 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -89.752 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -960.513476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.513476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.142346 (E_RNA) where: Base-Base interactions energy: -659.063 where: short stacking energy: -284.583 Base-Backbone interact. energy: -1.622 local terms energy: -300.457962 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -65.083 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -88.280 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -954.562915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.562915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.134548 (E_RNA) where: Base-Base interactions energy: -672.942 where: short stacking energy: -292.074 Base-Backbone interact. energy: -0.470 local terms energy: -281.722043 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -81.254 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -949.315884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.315884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.351087 (E_RNA) where: Base-Base interactions energy: -668.182 where: short stacking energy: -278.691 Base-Backbone interact. energy: -1.061 local terms energy: -282.107800 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -85.559 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -805.066595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.066595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.532002 (E_RNA) where: Base-Base interactions energy: -544.048 where: short stacking energy: -219.926 Base-Backbone interact. energy: -1.088 local terms energy: -262.396157 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -61.837 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -717.847041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.847041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.356556 (E_RNA) where: Base-Base interactions energy: -483.823 where: short stacking energy: -193.249 Base-Backbone interact. energy: -1.066 local terms energy: -235.467271 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -714.851923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.851923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.523090 (E_RNA) where: Base-Base interactions energy: -467.311 where: short stacking energy: -205.530 Base-Backbone interact. energy: -1.045 local terms energy: -248.166902 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -61.303 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -683.955147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.955147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.746762 (E_RNA) where: Base-Base interactions energy: -482.595 where: short stacking energy: -193.176 Base-Backbone interact. energy: -0.838 local terms energy: -202.313313 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1073.356737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.356737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.584293 (E_RNA) where: Base-Base interactions energy: -764.045 where: short stacking energy: -294.293 Base-Backbone interact. energy: -1.276 local terms energy: -310.263792 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -64.190 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -84.637 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1010.714177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.714177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.949365 (E_RNA) where: Base-Base interactions energy: -699.089 where: short stacking energy: -309.071 Base-Backbone interact. energy: -0.680 local terms energy: -311.179680 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -88.282 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -964.488825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.488825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.899933 (E_RNA) where: Base-Base interactions energy: -672.111 where: short stacking energy: -297.320 Base-Backbone interact. energy: -2.203 local terms energy: -291.586586 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -79.985 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: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -970.169924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.169924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.230525 (E_RNA) where: Base-Base interactions energy: -675.574 where: short stacking energy: -293.157 Base-Backbone interact. energy: -1.564 local terms energy: -293.092785 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -45.449 tors. eta vs tors. theta energy: -80.426 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -922.934899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.934899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.342484 (E_RNA) where: Base-Base interactions energy: -649.594 where: short stacking energy: -272.703 Base-Backbone interact. energy: -1.041 local terms energy: -272.706890 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -75.690 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -936.823883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.823883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.305024 (E_RNA) where: Base-Base interactions energy: -659.468 where: short stacking energy: -275.775 Base-Backbone interact. energy: 1.087 local terms energy: -280.923891 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -78.746 Dist. restrs. and SS energy: 2.481 (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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -850.377863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.377863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.515881 (E_RNA) where: Base-Base interactions energy: -584.995 where: short stacking energy: -251.109 Base-Backbone interact. energy: 0.141 local terms energy: -269.661874 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -76.765 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -720.859418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.859418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.712313 (E_RNA) where: Base-Base interactions energy: -484.597 where: short stacking energy: -204.317 Base-Backbone interact. energy: 1.551 local terms energy: -240.665609 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -744.263803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.263803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.010219 (E_RNA) where: Base-Base interactions energy: -517.944 where: short stacking energy: -217.639 Base-Backbone interact. energy: -1.426 local terms energy: -225.639699 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -685.936294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.936294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.967291 (E_RNA) where: Base-Base interactions energy: -462.516 where: short stacking energy: -192.868 Base-Backbone interact. energy: 4.952 local terms energy: -230.403692 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1042.625629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.625629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.665577 (E_RNA) where: Base-Base interactions energy: -735.964 where: short stacking energy: -310.035 Base-Backbone interact. energy: -0.056 local terms energy: -308.645574 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -65.879 flat angles P-C4'-P energy: -45.502 tors. eta vs tors. theta energy: -90.159 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1012.824887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.824887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.268138 (E_RNA) where: Base-Base interactions energy: -708.518 where: short stacking energy: -306.516 Base-Backbone interact. energy: -0.658 local terms energy: -304.092414 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -94.752 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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -966.563952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.563952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.301635 (E_RNA) where: Base-Base interactions energy: -667.738 where: short stacking energy: -283.842 Base-Backbone interact. energy: -1.304 local terms energy: -301.259449 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -82.315 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -962.625383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.625383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.825854 (E_RNA) where: Base-Base interactions energy: -662.148 where: short stacking energy: -291.666 Base-Backbone interact. energy: -1.224 local terms energy: -299.454537 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -86.105 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: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -948.581609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.581609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.147109 (E_RNA) where: Base-Base interactions energy: -674.092 where: short stacking energy: -278.881 Base-Backbone interact. energy: -0.552 local terms energy: -276.502479 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -898.569756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.569756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.796133 (E_RNA) where: Base-Base interactions energy: -620.633 where: short stacking energy: -263.092 Base-Backbone interact. energy: -1.049 local terms energy: -277.114481 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -80.534 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -842.538069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.538069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.644318 (E_RNA) where: Base-Base interactions energy: -594.693 where: short stacking energy: -256.019 Base-Backbone interact. energy: -1.121 local terms energy: -250.829594 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -63.346 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -736.759992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.759992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.116756 (E_RNA) where: Base-Base interactions energy: -501.938 where: short stacking energy: -222.100 Base-Backbone interact. energy: -0.098 local terms energy: -238.080500 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -61.560 Dist. restrs. and SS energy: 3.357 (S_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: 340 Temperature: 1.300000 Total energy: -709.124289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.124289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.670014 (E_RNA) where: Base-Base interactions energy: -465.494 where: short stacking energy: -198.006 Base-Backbone interact. energy: 2.878 local terms energy: -249.054483 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -54.774 Dist. restrs. and SS energy: 2.546 (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: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -683.055618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.055618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.426399 (E_RNA) where: Base-Base interactions energy: -479.008 where: short stacking energy: -194.113 Base-Backbone interact. energy: -0.484 local terms energy: -203.934558 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1044.851766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.851766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.117569 (E_RNA) where: Base-Base interactions energy: -727.186 where: short stacking energy: -303.425 Base-Backbone interact. energy: -1.222 local terms energy: -318.709171 where: bonds (distance) C4'-P energy: -66.125 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -67.787 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -90.861 Dist. restrs. and SS energy: 2.266 (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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1022.866485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.866485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.241369 (E_RNA) where: Base-Base interactions energy: -713.083 where: short stacking energy: -308.622 Base-Backbone interact. energy: -1.355 local terms energy: -308.803544 where: bonds (distance) C4'-P energy: -61.819 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -83.487 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -974.917136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.917136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.693032 (E_RNA) where: Base-Base interactions energy: -677.994 where: short stacking energy: -285.746 Base-Backbone interact. energy: -0.640 local terms energy: -299.058242 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -65.901 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -86.274 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: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -983.512182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.512182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.293983 (E_RNA) where: Base-Base interactions energy: -684.536 where: short stacking energy: -285.201 Base-Backbone interact. energy: -1.045 local terms energy: -299.712078 where: bonds (distance) C4'-P energy: -60.837 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -65.247 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -88.388 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -907.395662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.395662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.076270 (E_RNA) where: Base-Base interactions energy: -636.624 where: short stacking energy: -287.060 Base-Backbone interact. energy: 0.418 local terms energy: -271.870282 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -76.048 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -885.032642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.032642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.672212 (E_RNA) where: Base-Base interactions energy: -618.910 where: short stacking energy: -256.740 Base-Backbone interact. energy: -1.650 local terms energy: -265.112208 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -844.163420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.163420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.587640 (E_RNA) where: Base-Base interactions energy: -595.169 where: short stacking energy: -239.239 Base-Backbone interact. energy: -0.578 local terms energy: -252.840649 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -59.613 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -733.095666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.095666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.382995 (E_RNA) where: Base-Base interactions energy: -489.175 where: short stacking energy: -211.632 Base-Backbone interact. energy: -0.873 local terms energy: -245.334503 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -731.741528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.741528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.555694 (E_RNA) where: Base-Base interactions energy: -500.593 where: short stacking energy: -217.578 Base-Backbone interact. energy: 0.548 local terms energy: -233.510336 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -669.723300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.723300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.028842 (E_RNA) where: Base-Base interactions energy: -476.387 where: short stacking energy: -200.563 Base-Backbone interact. energy: 0.490 local terms energy: -195.131057 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1037.615162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.615162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.476701 (E_RNA) where: Base-Base interactions energy: -740.203 where: short stacking energy: -309.532 Base-Backbone interact. energy: 0.563 local terms energy: -300.837062 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -85.071 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1022.597722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.597722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.770080 (E_RNA) where: Base-Base interactions energy: -702.944 where: short stacking energy: -305.017 Base-Backbone interact. energy: -0.667 local terms energy: -319.159034 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -61.539 flat angles C4'-P-C4' energy: -67.795 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -91.307 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1011.692826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.692826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.576627 (E_RNA) where: Base-Base interactions energy: -714.241 where: short stacking energy: -300.369 Base-Backbone interact. energy: -0.445 local terms energy: -298.890332 where: bonds (distance) C4'-P energy: -55.086 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -82.633 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -967.925547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.925547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.763026 (E_RNA) where: Base-Base interactions energy: -653.414 where: short stacking energy: -296.350 Base-Backbone interact. energy: -1.531 local terms energy: -314.818033 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -64.776 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -88.983 Dist. restrs. and SS energy: 1.837 (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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -901.477203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.477203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.616509 (E_RNA) where: Base-Base interactions energy: -639.365 where: short stacking energy: -274.216 Base-Backbone interact. energy: -0.469 local terms energy: -263.782439 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -77.653 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -897.184433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.184433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.593326 (E_RNA) where: Base-Base interactions energy: -605.182 where: short stacking energy: -256.687 Base-Backbone interact. energy: -0.749 local terms energy: -291.662012 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -79.352 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -814.827033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.827033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.493391 (E_RNA) where: Base-Base interactions energy: -575.966 where: short stacking energy: -223.623 Base-Backbone interact. energy: 3.511 local terms energy: -245.038078 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -749.724930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.724930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.522774 (E_RNA) where: Base-Base interactions energy: -503.665 where: short stacking energy: -212.590 Base-Backbone interact. energy: -2.090 local terms energy: -245.767688 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 1.798 (S_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: 342 Temperature: 1.300000 Total energy: -671.321528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.321528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.536887 (E_RNA) where: Base-Base interactions energy: -438.013 where: short stacking energy: -181.856 Base-Backbone interact. energy: -0.061 local terms energy: -233.462817 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -689.121471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.121471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.664143 (E_RNA) where: Base-Base interactions energy: -466.358 where: short stacking energy: -214.488 Base-Backbone interact. energy: -0.635 local terms energy: -224.671137 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1055.605588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.605588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.344708 (E_RNA) where: Base-Base interactions energy: -733.498 where: short stacking energy: -301.725 Base-Backbone interact. energy: -0.272 local terms energy: -323.575006 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -62.857 flat angles C4'-P-C4' energy: -69.530 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -87.838 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1021.519204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.519204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.868829 (E_RNA) where: Base-Base interactions energy: -716.829 where: short stacking energy: -293.547 Base-Backbone interact. energy: -3.097 local terms energy: -303.942786 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -86.489 Dist. restrs. and SS energy: 2.350 (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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -997.045748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.045748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.214906 (E_RNA) where: Base-Base interactions energy: -699.004 where: short stacking energy: -300.328 Base-Backbone interact. energy: -0.125 local terms energy: -298.086161 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -65.155 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -83.174 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: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -960.591359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.591359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.319222 (E_RNA) where: Base-Base interactions energy: -666.700 where: short stacking energy: -280.660 Base-Backbone interact. energy: -0.003 local terms energy: -296.615561 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -87.815 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -932.664343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.664343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.827322 (E_RNA) where: Base-Base interactions energy: -637.330 where: short stacking energy: -261.117 Base-Backbone interact. energy: -0.972 local terms energy: -296.525403 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -45.624 tors. eta vs tors. theta energy: -85.332 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -881.421522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.421522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.628556 (E_RNA) where: Base-Base interactions energy: -615.187 where: short stacking energy: -267.940 Base-Backbone interact. energy: 0.616 local terms energy: -267.057689 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -74.943 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -827.002877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.002877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.640710 (E_RNA) where: Base-Base interactions energy: -570.489 where: short stacking energy: -226.611 Base-Backbone interact. energy: -0.858 local terms energy: -258.293897 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -66.492 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -735.705039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.705039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.854015 (E_RNA) where: Base-Base interactions energy: -520.812 where: short stacking energy: -222.802 Base-Backbone interact. energy: -1.755 local terms energy: -214.287009 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -61.903 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -722.662726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.662726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.106111 (E_RNA) where: Base-Base interactions energy: -483.628 where: short stacking energy: -188.931 Base-Backbone interact. energy: 0.622 local terms energy: -243.100454 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -687.054843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.054843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.068608 (E_RNA) where: Base-Base interactions energy: -457.833 where: short stacking energy: -190.836 Base-Backbone interact. energy: 0.514 local terms energy: -233.749499 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 4.014 (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: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1063.630201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.630201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.335439 (E_RNA) where: Base-Base interactions energy: -740.486 where: short stacking energy: -309.923 Base-Backbone interact. energy: -0.727 local terms energy: -324.122875 where: bonds (distance) C4'-P energy: -63.655 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -68.413 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -94.818 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1019.039279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.039279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.042233 (E_RNA) where: Base-Base interactions energy: -721.582 where: short stacking energy: -295.584 Base-Backbone interact. energy: -0.739 local terms energy: -298.721718 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -60.744 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -88.118 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -965.645323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.645323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.351272 (E_RNA) where: Base-Base interactions energy: -660.320 where: short stacking energy: -283.772 Base-Backbone interact. energy: -1.359 local terms energy: -305.673141 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -85.682 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -984.210710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.210710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.421949 (E_RNA) where: Base-Base interactions energy: -682.894 where: short stacking energy: -288.612 Base-Backbone interact. energy: -1.137 local terms energy: -300.391262 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -46.089 tors. eta vs tors. theta energy: -88.825 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -915.635113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.635113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.648600 (E_RNA) where: Base-Base interactions energy: -643.341 where: short stacking energy: -265.081 Base-Backbone interact. energy: -0.993 local terms energy: -274.314051 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -77.879 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -903.166157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.166157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.464296 (E_RNA) where: Base-Base interactions energy: -626.404 where: short stacking energy: -267.973 Base-Backbone interact. energy: -1.053 local terms energy: -276.007735 where: bonds (distance) C4'-P energy: -56.560 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -82.086 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -841.491909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.491909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.143903 (E_RNA) where: Base-Base interactions energy: -590.536 where: short stacking energy: -235.496 Base-Backbone interact. energy: -0.981 local terms energy: -252.626670 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -62.109 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -62.281 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: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -709.903465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.903465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.366756 (E_RNA) where: Base-Base interactions energy: -481.282 where: short stacking energy: -212.433 Base-Backbone interact. energy: -1.514 local terms energy: -229.570324 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -55.611 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -675.176189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.176189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.587886 (E_RNA) where: Base-Base interactions energy: -468.279 where: short stacking energy: -196.961 Base-Backbone interact. energy: -1.757 local terms energy: -210.552237 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -45.775 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: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -684.643420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.643420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.151052 (E_RNA) where: Base-Base interactions energy: -465.176 where: short stacking energy: -193.040 Base-Backbone interact. energy: 1.925 local terms energy: -221.900578 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1057.932542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.932542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.891739 (E_RNA) where: Base-Base interactions energy: -741.274 where: short stacking energy: -309.967 Base-Backbone interact. energy: -0.554 local terms energy: -319.063633 where: bonds (distance) C4'-P energy: -61.625 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -62.794 flat angles P-C4'-P energy: -45.812 tors. eta vs tors. theta energy: -92.275 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1028.455061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.455061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.915531 (E_RNA) where: Base-Base interactions energy: -716.043 where: short stacking energy: -302.906 Base-Backbone interact. energy: -0.996 local terms energy: -313.876642 where: bonds (distance) C4'-P energy: -63.586 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -68.746 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -84.737 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -970.642924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.642924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.858847 (E_RNA) where: Base-Base interactions energy: -665.338 where: short stacking energy: -291.699 Base-Backbone interact. energy: -0.923 local terms energy: -306.598043 where: bonds (distance) C4'-P energy: -58.453 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -66.849 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -86.898 Dist. restrs. and SS energy: 2.216 (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: 345 Temperature: 1.050000 Total energy: -968.931585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.931585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.102741 (E_RNA) where: Base-Base interactions energy: -663.793 where: short stacking energy: -284.388 Base-Backbone interact. energy: -0.879 local terms energy: -305.430753 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -45.119 tors. eta vs tors. theta energy: -86.717 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: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -918.214040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.214040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.755238 (E_RNA) where: Base-Base interactions energy: -649.678 where: short stacking energy: -274.657 Base-Backbone interact. energy: -1.183 local terms energy: -269.893566 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -78.882 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -889.003543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.003543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.509155 (E_RNA) where: Base-Base interactions energy: -610.252 where: short stacking energy: -267.163 Base-Backbone interact. energy: -0.350 local terms energy: -279.907252 where: bonds (distance) C4'-P energy: -57.491 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -797.980672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.980672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.696688 (E_RNA) where: Base-Base interactions energy: -573.009 where: short stacking energy: -234.987 Base-Backbone interact. energy: -1.481 local terms energy: -226.206418 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 2.716 (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: 345 Temperature: 1.250000 Total energy: -724.910645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.910645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.493200 (E_RNA) where: Base-Base interactions energy: -501.053 where: short stacking energy: -221.707 Base-Backbone interact. energy: -0.660 local terms energy: -225.779608 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -63.155 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -639.236054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.236054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.319285 (E_RNA) where: Base-Base interactions energy: -419.038 where: short stacking energy: -202.955 Base-Backbone interact. energy: 2.223 local terms energy: -233.504218 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 11.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -683.749219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.749219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.623956 (E_RNA) where: Base-Base interactions energy: -469.184 where: short stacking energy: -191.556 Base-Backbone interact. energy: 0.691 local terms energy: -218.130559 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 2.875 (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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1027.398523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.398523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.378368 (E_RNA) where: Base-Base interactions energy: -706.727 where: short stacking energy: -301.298 Base-Backbone interact. energy: -0.633 local terms energy: -322.017748 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -67.584 flat angles C4'-P-C4' energy: -68.978 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -92.358 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1044.719604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.719604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.534918 (E_RNA) where: Base-Base interactions energy: -725.083 where: short stacking energy: -303.724 Base-Backbone interact. energy: -1.424 local terms energy: -320.028712 where: bonds (distance) C4'-P energy: -58.931 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -66.969 flat angles P-C4'-P energy: -49.608 tors. eta vs tors. theta energy: -83.237 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -977.012513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.012513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.354026 (E_RNA) where: Base-Base interactions energy: -673.242 where: short stacking energy: -293.738 Base-Backbone interact. energy: -0.307 local terms energy: -303.805009 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -66.199 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -90.925 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -939.142712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.142712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.686880 (E_RNA) where: Base-Base interactions energy: -655.717 where: short stacking energy: -271.814 Base-Backbone interact. energy: 0.306 local terms energy: -286.276516 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -86.424 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -930.842625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.842625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.815127 (E_RNA) where: Base-Base interactions energy: -647.903 where: short stacking energy: -277.294 Base-Backbone interact. energy: -0.117 local terms energy: -284.795572 where: bonds (distance) C4'-P energy: -57.388 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -85.778 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -887.011181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.011181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.520618 (E_RNA) where: Base-Base interactions energy: -613.714 where: short stacking energy: -267.924 Base-Backbone interact. energy: -2.239 local terms energy: -272.568069 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -76.304 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -811.627915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.627915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.153293 (E_RNA) where: Base-Base interactions energy: -571.232 where: short stacking energy: -227.688 Base-Backbone interact. energy: 1.792 local terms energy: -244.713725 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 2.525 (S_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: 346 Temperature: 1.250000 Total energy: -751.597782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.597782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.312363 (E_RNA) where: Base-Base interactions energy: -523.451 where: short stacking energy: -227.635 Base-Backbone interact. energy: 0.710 local terms energy: -232.570557 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -60.627 Dist. restrs. and SS energy: 3.715 (S_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: 346 Temperature: 1.300000 Total energy: -692.394462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.394462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.100526 (E_RNA) where: Base-Base interactions energy: -486.401 where: short stacking energy: -215.380 Base-Backbone interact. energy: -1.184 local terms energy: -209.516049 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -648.942702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.942702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.196447 (E_RNA) where: Base-Base interactions energy: -437.396 where: short stacking energy: -198.734 Base-Backbone interact. energy: -0.843 local terms energy: -214.958129 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1049.942685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.942685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.940153 (E_RNA) where: Base-Base interactions energy: -733.700 where: short stacking energy: -314.871 Base-Backbone interact. energy: -1.928 local terms energy: -316.312530 where: bonds (distance) C4'-P energy: -59.624 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -88.756 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1030.819993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.819993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.737336 (E_RNA) where: Base-Base interactions energy: -723.825 where: short stacking energy: -307.236 Base-Backbone interact. energy: -0.939 local terms energy: -307.973476 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -89.398 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -985.595390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.595390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.782219 (E_RNA) where: Base-Base interactions energy: -706.649 where: short stacking energy: -312.556 Base-Backbone interact. energy: -2.408 local terms energy: -276.725917 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -87.069 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -932.246589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.246589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.234529 (E_RNA) where: Base-Base interactions energy: -641.221 where: short stacking energy: -280.610 Base-Backbone interact. energy: -1.334 local terms energy: -291.679696 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -63.374 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -82.059 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -951.009148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.009148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.236913 (E_RNA) where: Base-Base interactions energy: -662.430 where: short stacking energy: -284.311 Base-Backbone interact. energy: -0.400 local terms energy: -290.406611 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -85.139 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -854.980644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.980644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.649613 (E_RNA) where: Base-Base interactions energy: -601.254 where: short stacking energy: -248.478 Base-Backbone interact. energy: -2.452 local terms energy: -255.943861 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -57.155 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -887.515910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.515910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.559632 (E_RNA) where: Base-Base interactions energy: -618.504 where: short stacking energy: -267.639 Base-Backbone interact. energy: -1.081 local terms energy: -269.974006 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -83.686 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -713.701449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.701449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.301117 (E_RNA) where: Base-Base interactions energy: -488.179 where: short stacking energy: -200.474 Base-Backbone interact. energy: -1.741 local terms energy: -228.381419 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -716.414185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.414185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.415415 (E_RNA) where: Base-Base interactions energy: -493.693 where: short stacking energy: -220.890 Base-Backbone interact. energy: -0.710 local terms energy: -226.013110 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -59.626 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -637.350655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.350655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.949742 (E_RNA) where: Base-Base interactions energy: -409.208 where: short stacking energy: -191.872 Base-Backbone interact. energy: -0.802 local terms energy: -233.939480 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1051.823506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.823506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.789922 (E_RNA) where: Base-Base interactions energy: -734.843 where: short stacking energy: -317.367 Base-Backbone interact. energy: -0.416 local terms energy: -319.531343 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -68.309 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -88.401 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1027.081300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.081300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.322575 (E_RNA) where: Base-Base interactions energy: -727.286 where: short stacking energy: -306.340 Base-Backbone interact. energy: -2.464 local terms energy: -302.572198 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -59.698 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -88.259 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1003.400471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.400471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.800115 (E_RNA) where: Base-Base interactions energy: -698.757 where: short stacking energy: -313.272 Base-Backbone interact. energy: -0.955 local terms energy: -304.088106 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -65.128 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -89.488 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -937.588749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.588749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.134189 (E_RNA) where: Base-Base interactions energy: -644.352 where: short stacking energy: -266.876 Base-Backbone interact. energy: -0.596 local terms energy: -295.186049 where: bonds (distance) C4'-P energy: -61.210 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -82.878 Dist. restrs. and SS energy: 2.545 (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: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -919.159856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.159856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.652528 (E_RNA) where: Base-Base interactions energy: -646.285 where: short stacking energy: -267.773 Base-Backbone interact. energy: -0.689 local terms energy: -272.678840 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -80.292 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -852.182852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.182852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.742009 (E_RNA) where: Base-Base interactions energy: -593.111 where: short stacking energy: -233.886 Base-Backbone interact. energy: -1.111 local terms energy: -262.519673 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -864.010151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.010151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.654940 (E_RNA) where: Base-Base interactions energy: -585.600 where: short stacking energy: -254.664 Base-Backbone interact. energy: 1.154 local terms energy: -280.209502 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -76.451 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -729.625163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.625163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.073875 (E_RNA) where: Base-Base interactions energy: -478.723 where: short stacking energy: -191.383 Base-Backbone interact. energy: -0.595 local terms energy: -251.755732 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -60.375 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -703.724885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.724885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.333986 (E_RNA) where: Base-Base interactions energy: -475.648 where: short stacking energy: -214.229 Base-Backbone interact. energy: -0.106 local terms energy: -232.579652 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -60.943 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -637.002644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.002644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.372528 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -198.731 Base-Backbone interact. energy: -1.430 local terms energy: -200.105811 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1041.373346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.373346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.393372 (E_RNA) where: Base-Base interactions energy: -742.151 where: short stacking energy: -322.485 Base-Backbone interact. energy: 1.913 local terms energy: -303.155440 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -69.849 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -93.528 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1010.650081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.650081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.984456 (E_RNA) where: Base-Base interactions energy: -706.165 where: short stacking energy: -300.779 Base-Backbone interact. energy: 0.003 local terms energy: -304.822629 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -65.945 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -82.037 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -989.466461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.466461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.036443 (E_RNA) where: Base-Base interactions energy: -696.117 where: short stacking energy: -287.230 Base-Backbone interact. energy: 2.011 local terms energy: -299.930669 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -64.109 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -86.922 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -934.613381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.613381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.720377 (E_RNA) where: Base-Base interactions energy: -626.267 where: short stacking energy: -287.650 Base-Backbone interact. energy: -0.067 local terms energy: -311.386987 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -95.150 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -925.512096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.512096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.070380 (E_RNA) where: Base-Base interactions energy: -625.020 where: short stacking energy: -266.183 Base-Backbone interact. energy: 0.604 local terms energy: -301.653677 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -66.602 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -50.047 tors. eta vs tors. theta energy: -73.307 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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -830.098261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.098261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.640567 (E_RNA) where: Base-Base interactions energy: -586.376 where: short stacking energy: -232.018 Base-Backbone interact. energy: 0.218 local terms energy: -248.482419 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -842.468977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.468977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.808990 (E_RNA) where: Base-Base interactions energy: -594.921 where: short stacking energy: -247.571 Base-Backbone interact. energy: -0.597 local terms energy: -247.290607 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -71.095 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -733.019062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.019062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.869625 (E_RNA) where: Base-Base interactions energy: -499.387 where: short stacking energy: -209.763 Base-Backbone interact. energy: -0.131 local terms energy: -236.351486 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -709.685510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.685510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.329028 (E_RNA) where: Base-Base interactions energy: -478.923 where: short stacking energy: -198.715 Base-Backbone interact. energy: -0.242 local terms energy: -233.163721 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -646.117928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.117928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.486286 (E_RNA) where: Base-Base interactions energy: -442.533 where: short stacking energy: -184.530 Base-Backbone interact. energy: -1.064 local terms energy: -205.889777 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1028.222798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.222798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.432044 (E_RNA) where: Base-Base interactions energy: -703.303 where: short stacking energy: -314.650 Base-Backbone interact. energy: -2.054 local terms energy: -323.074757 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -67.902 flat angles P-C4'-P energy: -51.414 tors. eta vs tors. theta energy: -90.051 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1036.094814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.094814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.491888 (E_RNA) where: Base-Base interactions energy: -723.989 where: short stacking energy: -313.146 Base-Backbone interact. energy: -1.363 local terms energy: -314.139822 where: bonds (distance) C4'-P energy: -64.362 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -61.514 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -91.861 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -991.703172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.703172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.972168 (E_RNA) where: Base-Base interactions energy: -684.063 where: short stacking energy: -289.124 Base-Backbone interact. energy: -1.032 local terms energy: -310.877283 where: bonds (distance) C4'-P energy: -56.956 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -65.030 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -88.844 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -949.316096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.316096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.068673 (E_RNA) where: Base-Base interactions energy: -635.185 where: short stacking energy: -280.507 Base-Backbone interact. energy: -1.687 local terms energy: -313.196023 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -86.063 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: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -935.067515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.067515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.533589 (E_RNA) where: Base-Base interactions energy: -632.365 where: short stacking energy: -264.171 Base-Backbone interact. energy: -1.077 local terms energy: -302.091944 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -45.817 tors. eta vs tors. theta energy: -81.279 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -833.321206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.321206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.563510 (E_RNA) where: Base-Base interactions energy: -584.393 where: short stacking energy: -248.288 Base-Backbone interact. energy: -0.795 local terms energy: -253.376223 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -72.606 Dist. restrs. and SS energy: 5.242 (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: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -882.296801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.296801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.698065 (E_RNA) where: Base-Base interactions energy: -607.471 where: short stacking energy: -259.720 Base-Backbone interact. energy: 1.063 local terms energy: -276.289741 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -62.382 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -78.742 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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -719.192644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.192644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.358953 (E_RNA) where: Base-Base interactions energy: -481.397 where: short stacking energy: -206.495 Base-Backbone interact. energy: 1.473 local terms energy: -241.434981 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: 2.166 (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: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -686.561472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.561472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.725975 (E_RNA) where: Base-Base interactions energy: -456.934 where: short stacking energy: -198.863 Base-Backbone interact. energy: -1.483 local terms energy: -231.309168 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -669.559761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.559761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.811632 (E_RNA) where: Base-Base interactions energy: -461.316 where: short stacking energy: -198.703 Base-Backbone interact. energy: -1.926 local terms energy: -208.569765 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1016.811209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.811209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.152409 (E_RNA) where: Base-Base interactions energy: -700.621 where: short stacking energy: -303.288 Base-Backbone interact. energy: -0.886 local terms energy: -315.645126 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -63.938 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -94.819 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1042.122979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.122979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.467853 (E_RNA) where: Base-Base interactions energy: -724.837 where: short stacking energy: -305.935 Base-Backbone interact. energy: -0.962 local terms energy: -318.668306 where: bonds (distance) C4'-P energy: -56.481 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -67.874 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -86.397 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -986.152825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.152825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.344118 (E_RNA) where: Base-Base interactions energy: -684.288 where: short stacking energy: -273.028 Base-Backbone interact. energy: -0.192 local terms energy: -303.863636 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -43.075 tors. eta vs tors. theta energy: -81.900 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -952.211094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.211094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.354451 (E_RNA) where: Base-Base interactions energy: -673.521 where: short stacking energy: -285.293 Base-Backbone interact. energy: 1.010 local terms energy: -280.843028 where: bonds (distance) C4'-P energy: -57.588 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -80.130 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -926.148818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.148818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.407032 (E_RNA) where: Base-Base interactions energy: -644.291 where: short stacking energy: -280.701 Base-Backbone interact. energy: 2.163 local terms energy: -287.278552 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -83.727 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -915.078603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.078603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.942897 (E_RNA) where: Base-Base interactions energy: -638.754 where: short stacking energy: -289.061 Base-Backbone interact. energy: -2.259 local terms energy: -274.929025 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -79.977 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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -819.975258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.975258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.738707 (E_RNA) where: Base-Base interactions energy: -561.448 where: short stacking energy: -239.998 Base-Backbone interact. energy: -2.013 local terms energy: -262.277928 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -65.919 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -753.884580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.884580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.950591 (E_RNA) where: Base-Base interactions energy: -496.048 where: short stacking energy: -213.117 Base-Backbone interact. energy: -0.786 local terms energy: -259.116212 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -680.000498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.000498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.189712 (E_RNA) where: Base-Base interactions energy: -475.540 where: short stacking energy: -181.634 Base-Backbone interact. energy: -0.342 local terms energy: -205.307633 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -648.877495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.877495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.519269 (E_RNA) where: Base-Base interactions energy: -440.698 where: short stacking energy: -178.212 Base-Backbone interact. energy: 1.374 local terms energy: -211.195301 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1036.983077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.983077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.263544 (E_RNA) where: Base-Base interactions energy: -727.231 where: short stacking energy: -304.996 Base-Backbone interact. energy: -0.325 local terms energy: -311.707889 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -62.882 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -88.699 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1009.283173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.283173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.551408 (E_RNA) where: Base-Base interactions energy: -696.554 where: short stacking energy: -297.862 Base-Backbone interact. energy: -0.649 local terms energy: -312.348463 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -85.296 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: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -970.433701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.433701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.485756 (E_RNA) where: Base-Base interactions energy: -687.667 where: short stacking energy: -281.112 Base-Backbone interact. energy: -2.331 local terms energy: -282.488234 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -81.670 Dist. restrs. and SS energy: 2.052 (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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -958.685315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.685315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.113089 (E_RNA) where: Base-Base interactions energy: -667.673 where: short stacking energy: -278.841 Base-Backbone interact. energy: 2.079 local terms energy: -293.518981 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -66.521 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -78.014 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: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -923.801984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.801984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.295317 (E_RNA) where: Base-Base interactions energy: -631.124 where: short stacking energy: -275.001 Base-Backbone interact. energy: 0.683 local terms energy: -293.854289 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -81.301 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -912.150532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.150532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.479097 (E_RNA) where: Base-Base interactions energy: -640.480 where: short stacking energy: -265.237 Base-Backbone interact. energy: -0.580 local terms energy: -271.419416 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -83.756 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -806.895538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.895538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.379732 (E_RNA) where: Base-Base interactions energy: -569.871 where: short stacking energy: -253.186 Base-Backbone interact. energy: 1.055 local terms energy: -243.563551 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -757.363319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.363319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.624380 (E_RNA) where: Base-Base interactions energy: -512.563 where: short stacking energy: -223.645 Base-Backbone interact. energy: -1.679 local terms energy: -244.382618 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -66.309 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: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -690.686761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.686761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.878148 (E_RNA) where: Base-Base interactions energy: -475.150 where: short stacking energy: -190.154 Base-Backbone interact. energy: -1.932 local terms energy: -216.796274 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -639.333000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.333000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.092102 (E_RNA) where: Base-Base interactions energy: -432.750 where: short stacking energy: -172.963 Base-Backbone interact. energy: -1.231 local terms energy: -208.111079 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1049.480750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.480750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.787129 (E_RNA) where: Base-Base interactions energy: -734.994 where: short stacking energy: -313.399 Base-Backbone interact. energy: -2.273 local terms energy: -314.520062 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -70.379 flat angles P-C4'-P energy: -43.410 tors. eta vs tors. theta energy: -87.913 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1010.578180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.578180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.905735 (E_RNA) where: Base-Base interactions energy: -695.722 where: short stacking energy: -308.816 Base-Backbone interact. energy: -0.260 local terms energy: -314.923903 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -69.741 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -92.504 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -997.499274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.499274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.886242 (E_RNA) where: Base-Base interactions energy: -707.306 where: short stacking energy: -309.690 Base-Backbone interact. energy: -1.499 local terms energy: -291.081136 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -90.877 Dist. restrs. and SS energy: 2.387 (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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -942.061613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.061613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.501123 (E_RNA) where: Base-Base interactions energy: -658.757 where: short stacking energy: -286.902 Base-Backbone interact. energy: 0.487 local terms energy: -284.231247 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -86.091 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -934.290973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.290973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.424561 (E_RNA) where: Base-Base interactions energy: -671.718 where: short stacking energy: -277.903 Base-Backbone interact. energy: -0.317 local terms energy: -262.389408 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -75.378 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -927.397863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.397863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.366811 (E_RNA) where: Base-Base interactions energy: -649.243 where: short stacking energy: -273.819 Base-Backbone interact. energy: -1.144 local terms energy: -277.978997 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -82.347 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: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -812.485425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.485425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.130539 (E_RNA) where: Base-Base interactions energy: -552.451 where: short stacking energy: -242.421 Base-Backbone interact. energy: -1.122 local terms energy: -264.557934 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -63.933 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -763.924501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.924501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.770157 (E_RNA) where: Base-Base interactions energy: -526.795 where: short stacking energy: -214.686 Base-Backbone interact. energy: -1.320 local terms energy: -238.655451 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -65.842 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -770.846228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.846228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.949843 (E_RNA) where: Base-Base interactions energy: -540.786 where: short stacking energy: -228.179 Base-Backbone interact. energy: -2.245 local terms energy: -229.919276 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -61.303 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -661.601087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.601087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.965310 (E_RNA) where: Base-Base interactions energy: -461.586 where: short stacking energy: -210.675 Base-Backbone interact. energy: 0.498 local terms energy: -202.877190 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1045.173860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.173860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.707325 (E_RNA) where: Base-Base interactions energy: -736.702 where: short stacking energy: -314.929 Base-Backbone interact. energy: 0.564 local terms energy: -312.569262 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -93.462 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1001.143504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.143504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.352016 (E_RNA) where: Base-Base interactions energy: -682.618 where: short stacking energy: -314.848 Base-Backbone interact. energy: -0.094 local terms energy: -318.639934 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -67.222 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -52.584 tors. eta vs tors. theta energy: -87.319 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -983.496617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.496617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.242707 (E_RNA) where: Base-Base interactions energy: -685.358 where: short stacking energy: -283.628 Base-Backbone interact. energy: -2.336 local terms energy: -298.548801 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -84.188 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -931.623154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.623154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.353674 (E_RNA) where: Base-Base interactions energy: -638.171 where: short stacking energy: -287.083 Base-Backbone interact. energy: -0.700 local terms energy: -293.482110 where: bonds (distance) C4'-P energy: -57.469 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -81.714 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -954.044275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.044275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.664667 (E_RNA) where: Base-Base interactions energy: -662.056 where: short stacking energy: -280.575 Base-Backbone interact. energy: -1.227 local terms energy: -291.381420 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -86.669 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -941.176961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.176961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.993159 (E_RNA) where: Base-Base interactions energy: -646.337 where: short stacking energy: -263.532 Base-Backbone interact. energy: -1.366 local terms energy: -294.290362 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -78.196 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -815.824983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.824983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.184053 (E_RNA) where: Base-Base interactions energy: -570.405 where: short stacking energy: -239.766 Base-Backbone interact. energy: -1.355 local terms energy: -254.423703 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -748.097349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.097349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.819376 (E_RNA) where: Base-Base interactions energy: -521.118 where: short stacking energy: -224.203 Base-Backbone interact. energy: 1.004 local terms energy: -232.705832 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -760.672850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.672850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.216857 (E_RNA) where: Base-Base interactions energy: -529.995 where: short stacking energy: -209.065 Base-Backbone interact. energy: -1.096 local terms energy: -232.126362 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -679.355662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.355662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.456587 (E_RNA) where: Base-Base interactions energy: -469.143 where: short stacking energy: -206.690 Base-Backbone interact. energy: -0.927 local terms energy: -210.386659 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -56.894 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1038.810555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.810555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.030227 (E_RNA) where: Base-Base interactions energy: -732.712 where: short stacking energy: -294.702 Base-Backbone interact. energy: -0.544 local terms energy: -307.774544 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -65.222 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -89.412 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1030.482119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.482119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.440449 (E_RNA) where: Base-Base interactions energy: -715.668 where: short stacking energy: -299.721 Base-Backbone interact. energy: -1.099 local terms energy: -315.673079 where: bonds (distance) C4'-P energy: -59.182 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -87.507 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1003.139328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.139328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.709694 (E_RNA) where: Base-Base interactions energy: -694.477 where: short stacking energy: -305.258 Base-Backbone interact. energy: -3.228 local terms energy: -306.004645 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -45.667 tors. eta vs tors. theta energy: -89.566 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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -957.694827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.694827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.054702 (E_RNA) where: Base-Base interactions energy: -660.583 where: short stacking energy: -285.839 Base-Backbone interact. energy: -1.766 local terms energy: -295.705242 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -50.534 tors. eta vs tors. theta energy: -84.917 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -892.816585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.816585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.421476 (E_RNA) where: Base-Base interactions energy: -595.742 where: short stacking energy: -256.549 Base-Backbone interact. energy: -0.478 local terms energy: -297.202029 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -79.666 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: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -910.561350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.561350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.292085 (E_RNA) where: Base-Base interactions energy: -637.186 where: short stacking energy: -263.651 Base-Backbone interact. energy: -0.427 local terms energy: -273.679844 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -76.641 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -808.483953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.483953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.574712 (E_RNA) where: Base-Base interactions energy: -557.140 where: short stacking energy: -243.403 Base-Backbone interact. energy: -1.450 local terms energy: -251.983858 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -64.386 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -747.898550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.898550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.577391 (E_RNA) where: Base-Base interactions energy: -513.515 where: short stacking energy: -217.629 Base-Backbone interact. energy: -0.716 local terms energy: -236.346008 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -713.185605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.185605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.239298 (E_RNA) where: Base-Base interactions energy: -496.748 where: short stacking energy: -213.406 Base-Backbone interact. energy: 5.089 local terms energy: -226.579716 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -664.489285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.489285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.905734 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -192.857 Base-Backbone interact. energy: 0.152 local terms energy: -230.102933 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1026.760667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.760667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.266631 (E_RNA) where: Base-Base interactions energy: -715.467 where: short stacking energy: -306.799 Base-Backbone interact. energy: -0.431 local terms energy: -313.367719 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -69.216 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -93.427 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1030.501125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.501125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.247077 (E_RNA) where: Base-Base interactions energy: -723.544 where: short stacking energy: -306.313 Base-Backbone interact. energy: 0.745 local terms energy: -309.448141 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -67.717 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -88.880 Dist. restrs. and SS energy: 1.746 (S_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: 356 Temperature: 1.000000 Total energy: -1010.688597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.688597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.153359 (E_RNA) where: Base-Base interactions energy: -698.214 where: short stacking energy: -295.307 Base-Backbone interact. energy: 0.552 local terms energy: -313.491286 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -63.941 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -85.040 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: 356 Temperature: 1.050000 Total energy: -951.577483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.577483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.068453 (E_RNA) where: Base-Base interactions energy: -659.190 where: short stacking energy: -281.497 Base-Backbone interact. energy: -1.145 local terms energy: -291.733224 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -53.566 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -85.895 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -921.515468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.515468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.226650 (E_RNA) where: Base-Base interactions energy: -646.394 where: short stacking energy: -253.862 Base-Backbone interact. energy: -2.262 local terms energy: -273.570652 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -65.513 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -76.483 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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -882.435809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.435809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.845492 (E_RNA) where: Base-Base interactions energy: -610.800 where: short stacking energy: -263.531 Base-Backbone interact. energy: -0.641 local terms energy: -271.405291 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -774.654813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.654813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.866036 (E_RNA) where: Base-Base interactions energy: -535.793 where: short stacking energy: -229.435 Base-Backbone interact. energy: 3.289 local terms energy: -244.362039 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -783.142675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.142675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.483256 (E_RNA) where: Base-Base interactions energy: -530.110 where: short stacking energy: -222.434 Base-Backbone interact. energy: -0.861 local terms energy: -252.512743 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -61.176 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -716.689090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.689090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.737814 (E_RNA) where: Base-Base interactions energy: -491.663 where: short stacking energy: -198.385 Base-Backbone interact. energy: 3.647 local terms energy: -234.721320 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -706.299017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.299017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.155565 (E_RNA) where: Base-Base interactions energy: -486.234 where: short stacking energy: -204.037 Base-Backbone interact. energy: -1.285 local terms energy: -221.637048 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1030.067728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.067728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.371021 (E_RNA) where: Base-Base interactions energy: -725.009 where: short stacking energy: -301.583 Base-Backbone interact. energy: -1.424 local terms energy: -305.937202 where: bonds (distance) C4'-P energy: -56.478 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -67.583 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -84.952 Dist. restrs. and SS energy: 2.303 (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: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1001.174574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.174574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.578000 (E_RNA) where: Base-Base interactions energy: -697.224 where: short stacking energy: -304.859 Base-Backbone interact. energy: -0.534 local terms energy: -303.820329 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -69.827 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -85.397 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -999.841700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.841700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.246983 (E_RNA) where: Base-Base interactions energy: -692.655 where: short stacking energy: -286.885 Base-Backbone interact. energy: -1.688 local terms energy: -307.903579 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -65.352 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -89.437 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -960.108489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.108489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.776105 (E_RNA) where: Base-Base interactions energy: -655.254 where: short stacking energy: -298.040 Base-Backbone interact. energy: 0.509 local terms energy: -306.030661 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -66.097 flat angles P-C4'-P energy: -50.117 tors. eta vs tors. theta energy: -86.570 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -927.216932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.216932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.796736 (E_RNA) where: Base-Base interactions energy: -635.732 where: short stacking energy: -261.726 Base-Backbone interact. energy: 0.510 local terms energy: -292.574546 where: bonds (distance) C4'-P energy: -56.754 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -65.424 flat angles P-C4'-P energy: -48.208 tors. eta vs tors. theta energy: -67.846 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -884.419675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.419675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.865237 (E_RNA) where: Base-Base interactions energy: -611.750 where: short stacking energy: -254.264 Base-Backbone interact. energy: 0.280 local terms energy: -273.395757 where: bonds (distance) C4'-P energy: -59.767 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -74.326 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -763.157446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.157446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.199646 (E_RNA) where: Base-Base interactions energy: -497.375 where: short stacking energy: -208.340 Base-Backbone interact. energy: -1.642 local terms energy: -266.183013 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -723.541468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.541468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.305512 (E_RNA) where: Base-Base interactions energy: -498.841 where: short stacking energy: -214.089 Base-Backbone interact. energy: 0.591 local terms energy: -227.055607 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -782.128474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.128474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.986626 (E_RNA) where: Base-Base interactions energy: -533.210 where: short stacking energy: -223.819 Base-Backbone interact. energy: -0.712 local terms energy: -250.064616 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -58.311 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -688.219641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.219641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.707223 (E_RNA) where: Base-Base interactions energy: -469.738 where: short stacking energy: -205.590 Base-Backbone interact. energy: 0.160 local terms energy: -224.128890 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1026.225490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.225490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.947398 (E_RNA) where: Base-Base interactions energy: -712.073 where: short stacking energy: -299.693 Base-Backbone interact. energy: -1.695 local terms energy: -314.179204 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -69.451 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -88.793 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1002.778128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.778128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.189221 (E_RNA) where: Base-Base interactions energy: -691.940 where: short stacking energy: -295.635 Base-Backbone interact. energy: -0.261 local terms energy: -310.988721 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -63.630 flat angles C4'-P-C4' energy: -68.478 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -90.603 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -997.588043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.588043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.253339 (E_RNA) where: Base-Base interactions energy: -701.756 where: short stacking energy: -307.455 Base-Backbone interact. energy: -2.459 local terms energy: -295.037647 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -88.458 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1000.879081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.879081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.280384 (E_RNA) where: Base-Base interactions energy: -707.872 where: short stacking energy: -310.301 Base-Backbone interact. energy: -0.923 local terms energy: -292.485448 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -90.675 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -925.888766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.888766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.376700 (E_RNA) where: Base-Base interactions energy: -633.164 where: short stacking energy: -270.115 Base-Backbone interact. energy: -1.084 local terms energy: -292.128895 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -56.731 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -80.933 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -888.882788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.882788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.259342 (E_RNA) where: Base-Base interactions energy: -622.176 where: short stacking energy: -257.528 Base-Backbone interact. energy: -0.187 local terms energy: -266.896505 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -76.240 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -795.520772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.520772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.787435 (E_RNA) where: Base-Base interactions energy: -541.825 where: short stacking energy: -228.579 Base-Backbone interact. energy: -2.148 local terms energy: -252.814029 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -755.661282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.661282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.685353 (E_RNA) where: Base-Base interactions energy: -504.003 where: short stacking energy: -217.397 Base-Backbone interact. energy: 1.855 local terms energy: -255.537754 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -722.591511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.591511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.915225 (E_RNA) where: Base-Base interactions energy: -475.107 where: short stacking energy: -200.443 Base-Backbone interact. energy: -1.313 local terms energy: -247.495459 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -60.132 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -732.971471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.971471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.623222 (E_RNA) where: Base-Base interactions energy: -508.422 where: short stacking energy: -218.873 Base-Backbone interact. energy: -0.536 local terms energy: -225.665568 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1040.235072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.235072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.123624 (E_RNA) where: Base-Base interactions energy: -729.070 where: short stacking energy: -303.050 Base-Backbone interact. energy: 3.880 local terms energy: -316.933307 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -67.462 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -82.402 Dist. restrs. and SS energy: 1.889 (S_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: 359 Temperature: 0.950000 Total energy: -1014.071953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.071953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.072339 (E_RNA) where: Base-Base interactions energy: -717.085 where: short stacking energy: -290.660 Base-Backbone interact. energy: 0.043 local terms energy: -299.030572 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -83.348 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: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -985.652320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.652320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.004432 (E_RNA) where: Base-Base interactions energy: -682.988 where: short stacking energy: -314.777 Base-Backbone interact. energy: -0.578 local terms energy: -302.438661 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -64.143 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -92.600 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -972.282940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.282940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.735264 (E_RNA) where: Base-Base interactions energy: -666.902 where: short stacking energy: -289.231 Base-Backbone interact. energy: -1.157 local terms energy: -304.676014 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -88.028 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -900.344591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.344591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.803232 (E_RNA) where: Base-Base interactions energy: -622.020 where: short stacking energy: -270.467 Base-Backbone interact. energy: -2.249 local terms energy: -276.534369 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -76.272 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: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -888.828815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.828815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.436402 (E_RNA) where: Base-Base interactions energy: -630.057 where: short stacking energy: -265.127 Base-Backbone interact. energy: 3.711 local terms energy: -263.090906 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -74.267 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: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -792.202881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.202881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.080460 (E_RNA) where: Base-Base interactions energy: -544.649 where: short stacking energy: -218.258 Base-Backbone interact. energy: -0.509 local terms energy: -247.923147 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -58.679 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -749.268294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.268294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.323581 (E_RNA) where: Base-Base interactions energy: -517.409 where: short stacking energy: -226.276 Base-Backbone interact. energy: -0.680 local terms energy: -232.235133 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -707.940822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.940822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.718854 (E_RNA) where: Base-Base interactions energy: -494.681 where: short stacking energy: -207.107 Base-Backbone interact. energy: -1.080 local terms energy: -213.957332 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -716.779236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.779236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.489746 (E_RNA) where: Base-Base interactions energy: -495.814 where: short stacking energy: -216.176 Base-Backbone interact. energy: -0.967 local terms energy: -223.708888 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -63.977 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1044.032201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.032201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.168732 (E_RNA) where: Base-Base interactions energy: -726.260 where: short stacking energy: -297.171 Base-Backbone interact. energy: -2.563 local terms energy: -317.345350 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -57.570 flat angles C4'-P-C4' energy: -69.024 flat angles P-C4'-P energy: -49.247 tors. eta vs tors. theta energy: -87.636 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1025.396211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.396211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.458733 (E_RNA) where: Base-Base interactions energy: -725.111 where: short stacking energy: -296.646 Base-Backbone interact. energy: 0.393 local terms energy: -302.740320 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -84.407 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1000.458267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.458267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.648527 (E_RNA) where: Base-Base interactions energy: -693.228 where: short stacking energy: -295.140 Base-Backbone interact. energy: -3.923 local terms energy: -303.496757 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -52.655 tors. eta vs tors. theta energy: -82.857 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -975.887064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.887064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.146149 (E_RNA) where: Base-Base interactions energy: -681.225 where: short stacking energy: -295.213 Base-Backbone interact. energy: -1.171 local terms energy: -293.749719 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -90.230 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -893.262088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.262088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.538290 (E_RNA) where: Base-Base interactions energy: -613.660 where: short stacking energy: -267.644 Base-Backbone interact. energy: 0.229 local terms energy: -280.107357 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -80.615 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: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -921.329333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.329333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.931335 (E_RNA) where: Base-Base interactions energy: -649.791 where: short stacking energy: -260.023 Base-Backbone interact. energy: -0.486 local terms energy: -271.654548 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -76.485 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -781.465897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.465897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.104233 (E_RNA) where: Base-Base interactions energy: -516.241 where: short stacking energy: -236.438 Base-Backbone interact. energy: -1.280 local terms energy: -264.583162 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -66.073 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -66.903 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -736.332179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.332179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.248770 (E_RNA) where: Base-Base interactions energy: -502.289 where: short stacking energy: -206.284 Base-Backbone interact. energy: -0.623 local terms energy: -234.336173 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -62.794 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -55.918 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: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -700.055628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.055628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.505294 (E_RNA) where: Base-Base interactions energy: -480.086 where: short stacking energy: -206.969 Base-Backbone interact. energy: -2.041 local terms energy: -219.378024 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -698.417288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.417288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.400828 (E_RNA) where: Base-Base interactions energy: -465.862 where: short stacking energy: -189.199 Base-Backbone interact. energy: 0.178 local terms energy: -234.716617 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1035.597556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.597556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.772632 (E_RNA) where: Base-Base interactions energy: -716.627 where: short stacking energy: -296.466 Base-Backbone interact. energy: -1.474 local terms energy: -319.671963 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -65.311 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -48.995 tors. eta vs tors. theta energy: -85.761 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1023.670415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.670415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.113491 (E_RNA) where: Base-Base interactions energy: -729.318 where: short stacking energy: -315.536 Base-Backbone interact. energy: -1.052 local terms energy: -295.744222 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -64.743 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -93.952 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -990.596665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.596665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.118745 (E_RNA) where: Base-Base interactions energy: -690.370 where: short stacking energy: -293.955 Base-Backbone interact. energy: -0.338 local terms energy: -300.410121 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -66.262 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -82.703 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -968.689730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.689730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.865710 (E_RNA) where: Base-Base interactions energy: -667.772 where: short stacking energy: -287.246 Base-Backbone interact. energy: -0.215 local terms energy: -300.878251 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -68.976 flat angles P-C4'-P energy: -51.292 tors. eta vs tors. theta energy: -85.175 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -906.600193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.600193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.916183 (E_RNA) where: Base-Base interactions energy: -608.545 where: short stacking energy: -262.257 Base-Backbone interact. energy: -1.180 local terms energy: -300.190756 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -81.480 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -897.842459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.842459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.401026 (E_RNA) where: Base-Base interactions energy: -612.546 where: short stacking energy: -254.862 Base-Backbone interact. energy: -0.521 local terms energy: -285.334013 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -63.491 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -80.492 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -775.771773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.771773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.052513 (E_RNA) where: Base-Base interactions energy: -547.212 where: short stacking energy: -245.935 Base-Backbone interact. energy: 3.771 local terms energy: -232.610993 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -61.882 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -750.022766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.022766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.202937 (E_RNA) where: Base-Base interactions energy: -496.168 where: short stacking energy: -218.875 Base-Backbone interact. energy: -0.417 local terms energy: -256.617513 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -703.403404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.403404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.523573 (E_RNA) where: Base-Base interactions energy: -474.938 where: short stacking energy: -199.023 Base-Backbone interact. energy: -0.507 local terms energy: -230.079346 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -49.562 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -667.597562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.597562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.001024 (E_RNA) where: Base-Base interactions energy: -464.962 where: short stacking energy: -190.298 Base-Backbone interact. energy: 0.621 local terms energy: -204.660351 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1033.171250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.171250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.612450 (E_RNA) where: Base-Base interactions energy: -736.759 where: short stacking energy: -301.992 Base-Backbone interact. energy: -0.550 local terms energy: -298.303759 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -49.371 tors. eta vs tors. theta energy: -80.431 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: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1013.404435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.404435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.942097 (E_RNA) where: Base-Base interactions energy: -707.180 where: short stacking energy: -286.244 Base-Backbone interact. energy: 0.353 local terms energy: -309.114742 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -65.158 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -82.996 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -995.710935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.710935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.847642 (E_RNA) where: Base-Base interactions energy: -711.240 where: short stacking energy: -310.382 Base-Backbone interact. energy: 2.008 local terms energy: -286.615869 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -65.131 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -84.454 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -962.407768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.407768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.046980 (E_RNA) where: Base-Base interactions energy: -662.465 where: short stacking energy: -292.928 Base-Backbone interact. energy: 0.305 local terms energy: -300.886890 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -60.526 flat angles P-C4'-P energy: -51.108 tors. eta vs tors. theta energy: -84.437 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: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -901.182653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.182653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.358359 (E_RNA) where: Base-Base interactions energy: -616.834 where: short stacking energy: -261.386 Base-Backbone interact. energy: -0.195 local terms energy: -286.329113 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -75.455 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -883.062869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.062869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.088223 (E_RNA) where: Base-Base interactions energy: -609.661 where: short stacking energy: -266.318 Base-Backbone interact. energy: -0.817 local terms energy: -273.610413 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -79.143 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -766.612278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.612278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.843831 (E_RNA) where: Base-Base interactions energy: -517.761 where: short stacking energy: -207.758 Base-Backbone interact. energy: -2.293 local terms energy: -248.790111 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -732.503734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.503734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.929721 (E_RNA) where: Base-Base interactions energy: -498.077 where: short stacking energy: -207.605 Base-Backbone interact. energy: 0.472 local terms energy: -237.324917 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -58.346 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -705.296138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.296138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.268199 (E_RNA) where: Base-Base interactions energy: -479.403 where: short stacking energy: -208.367 Base-Backbone interact. energy: -0.511 local terms energy: -228.353901 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -678.913300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.913300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.424677 (E_RNA) where: Base-Base interactions energy: -467.071 where: short stacking energy: -203.235 Base-Backbone interact. energy: 2.045 local terms energy: -214.398809 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -48.679 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: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1029.714135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.714135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.686861 (E_RNA) where: Base-Base interactions energy: -724.472 where: short stacking energy: -297.927 Base-Backbone interact. energy: -0.755 local terms energy: -306.459895 where: bonds (distance) C4'-P energy: -58.866 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -62.947 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -86.814 Dist. restrs. and SS energy: 1.973 (S_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: 363 Temperature: 0.950000 Total energy: -1022.040381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.040381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.526674 (E_RNA) where: Base-Base interactions energy: -723.121 where: short stacking energy: -306.500 Base-Backbone interact. energy: -1.887 local terms energy: -299.518416 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -84.660 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -998.059388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.059388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.545823 (E_RNA) where: Base-Base interactions energy: -691.214 where: short stacking energy: -293.663 Base-Backbone interact. energy: -0.456 local terms energy: -306.875590 where: bonds (distance) C4'-P energy: -64.959 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -66.888 flat angles P-C4'-P energy: -46.842 tors. eta vs tors. theta energy: -79.947 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -952.063886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.063886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.546932 (E_RNA) where: Base-Base interactions energy: -667.208 where: short stacking energy: -279.408 Base-Backbone interact. energy: -1.759 local terms energy: -283.579444 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -79.629 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -891.970015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.970015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.545917 (E_RNA) where: Base-Base interactions energy: -613.862 where: short stacking energy: -262.864 Base-Backbone interact. energy: -1.097 local terms energy: -279.586566 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -61.579 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -877.666851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.666851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.333757 (E_RNA) where: Base-Base interactions energy: -609.119 where: short stacking energy: -266.982 Base-Backbone interact. energy: -1.309 local terms energy: -267.904834 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -76.710 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -753.082942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.082942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.825994 (E_RNA) where: Base-Base interactions energy: -500.427 where: short stacking energy: -204.869 Base-Backbone interact. energy: -0.654 local terms energy: -253.744826 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -54.946 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: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -766.712125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.712125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.494427 (E_RNA) where: Base-Base interactions energy: -531.007 where: short stacking energy: -226.064 Base-Backbone interact. energy: -1.057 local terms energy: -236.430558 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -62.418 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -702.678406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.678406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.758615 (E_RNA) where: Base-Base interactions energy: -463.366 where: short stacking energy: -184.665 Base-Backbone interact. energy: -0.761 local terms energy: -240.631893 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -53.261 Dist. restrs. and SS energy: 2.080 (S_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: 363 Temperature: 1.350000 Total energy: -659.371984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.371984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.600641 (E_RNA) where: Base-Base interactions energy: -463.600 where: short stacking energy: -195.380 Base-Backbone interact. energy: -2.038 local terms energy: -195.962561 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1016.062379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.062379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.349784 (E_RNA) where: Base-Base interactions energy: -698.725 where: short stacking energy: -303.307 Base-Backbone interact. energy: -1.140 local terms energy: -317.484766 where: bonds (distance) C4'-P energy: -61.991 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -67.993 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -86.643 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1038.351747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.351747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.318741 (E_RNA) where: Base-Base interactions energy: -717.534 where: short stacking energy: -311.140 Base-Backbone interact. energy: -1.500 local terms energy: -321.285034 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -66.346 flat angles P-C4'-P energy: -52.090 tors. eta vs tors. theta energy: -90.009 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -994.025967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.025967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.227868 (E_RNA) where: Base-Base interactions energy: -683.668 where: short stacking energy: -296.882 Base-Backbone interact. energy: -0.774 local terms energy: -309.785675 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -48.065 tors. eta vs tors. theta energy: -91.455 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -966.225172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.225172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.442623 (E_RNA) where: Base-Base interactions energy: -671.925 where: short stacking energy: -288.024 Base-Backbone interact. energy: -1.583 local terms energy: -292.935277 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -60.304 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -81.416 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -884.690843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.690843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.828307 (E_RNA) where: Base-Base interactions energy: -609.847 where: short stacking energy: -261.935 Base-Backbone interact. energy: -0.068 local terms energy: -276.913246 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -63.484 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -902.398123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.398123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.237288 (E_RNA) where: Base-Base interactions energy: -637.163 where: short stacking energy: -253.211 Base-Backbone interact. energy: -0.312 local terms energy: -265.762239 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -77.174 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -782.025015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.025015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.707693 (E_RNA) where: Base-Base interactions energy: -522.093 where: short stacking energy: -224.449 Base-Backbone interact. energy: -0.619 local terms energy: -259.995763 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -747.710740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.710740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.124336 (E_RNA) where: Base-Base interactions energy: -486.641 where: short stacking energy: -215.860 Base-Backbone interact. energy: -0.762 local terms energy: -260.721734 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -62.705 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: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -680.136221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.136221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.086424 (E_RNA) where: Base-Base interactions energy: -455.723 where: short stacking energy: -196.046 Base-Backbone interact. energy: -1.556 local terms energy: -224.807501 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -634.940020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.940020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.022265 (E_RNA) where: Base-Base interactions energy: -449.294 where: short stacking energy: -190.586 Base-Backbone interact. energy: 0.298 local terms energy: -189.026721 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -41.340 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1035.958583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.958583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.356221 (E_RNA) where: Base-Base interactions energy: -717.701 where: short stacking energy: -307.524 Base-Backbone interact. energy: -0.941 local terms energy: -319.714245 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -63.142 flat angles C4'-P-C4' energy: -66.383 flat angles P-C4'-P energy: -50.524 tors. eta vs tors. theta energy: -84.947 Dist. restrs. and SS energy: 2.398 (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: 365 Temperature: 0.950000 Total energy: -1025.712864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.712864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.604252 (E_RNA) where: Base-Base interactions energy: -720.617 where: short stacking energy: -303.616 Base-Backbone interact. energy: -0.415 local terms energy: -306.572335 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -66.618 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -87.215 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -998.173105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.173105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.598589 (E_RNA) where: Base-Base interactions energy: -688.724 where: short stacking energy: -314.550 Base-Backbone interact. energy: -0.879 local terms energy: -308.994661 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -60.318 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -85.499 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -955.531376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.531376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.866791 (E_RNA) where: Base-Base interactions energy: -651.705 where: short stacking energy: -276.361 Base-Backbone interact. energy: -1.671 local terms energy: -302.490464 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -84.738 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -903.630959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.630959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.661642 (E_RNA) where: Base-Base interactions energy: -622.343 where: short stacking energy: -265.327 Base-Backbone interact. energy: -0.719 local terms energy: -282.600133 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -63.237 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -76.205 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -895.810431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.810431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.142086 (E_RNA) where: Base-Base interactions energy: -612.820 where: short stacking energy: -277.904 Base-Backbone interact. energy: -1.033 local terms energy: -282.289370 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -68.822 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -808.915276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.915276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.277199 (E_RNA) where: Base-Base interactions energy: -546.724 where: short stacking energy: -227.907 Base-Backbone interact. energy: 1.273 local terms energy: -263.826159 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -69.044 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: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -743.610565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.610565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.423735 (E_RNA) where: Base-Base interactions energy: -488.353 where: short stacking energy: -208.142 Base-Backbone interact. energy: -0.551 local terms energy: -255.520198 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -67.364 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -668.682314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.682314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.293332 (E_RNA) where: Base-Base interactions energy: -465.230 where: short stacking energy: -187.695 Base-Backbone interact. energy: -0.387 local terms energy: -204.676123 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -662.139655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.139655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.931455 (E_RNA) where: Base-Base interactions energy: -449.623 where: short stacking energy: -178.332 Base-Backbone interact. energy: -2.768 local terms energy: -210.540460 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1041.351824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.351824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.109961 (E_RNA) where: Base-Base interactions energy: -741.664 where: short stacking energy: -308.353 Base-Backbone interact. energy: -1.092 local terms energy: -301.353857 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -59.964 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -84.809 Dist. restrs. and SS energy: 2.758 (S_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: 366 Temperature: 0.950000 Total energy: -1013.823513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.823513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.176142 (E_RNA) where: Base-Base interactions energy: -712.023 where: short stacking energy: -296.873 Base-Backbone interact. energy: -2.612 local terms energy: -301.541129 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -93.105 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -991.131936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.131936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.514547 (E_RNA) where: Base-Base interactions energy: -684.457 where: short stacking energy: -297.844 Base-Backbone interact. energy: -1.611 local terms energy: -305.446790 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -56.048 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -46.933 tors. eta vs tors. theta energy: -85.340 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -977.046090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.046090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.193164 (E_RNA) where: Base-Base interactions energy: -681.371 where: short stacking energy: -296.745 Base-Backbone interact. energy: -1.663 local terms energy: -294.158553 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -63.291 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -87.521 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -880.097814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.097814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.551263 (E_RNA) where: Base-Base interactions energy: -615.545 where: short stacking energy: -266.391 Base-Backbone interact. energy: 0.864 local terms energy: -265.870336 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -881.643613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.643613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.223955 (E_RNA) where: Base-Base interactions energy: -597.523 where: short stacking energy: -274.515 Base-Backbone interact. energy: 0.759 local terms energy: -287.459494 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -85.026 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -774.056491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.056491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.606693 (E_RNA) where: Base-Base interactions energy: -540.313 where: short stacking energy: -237.748 Base-Backbone interact. energy: 5.104 local terms energy: -242.397609 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -61.528 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -729.904099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.904099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.256053 (E_RNA) where: Base-Base interactions energy: -490.107 where: short stacking energy: -220.174 Base-Backbone interact. energy: -3.790 local terms energy: -237.359801 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -58.434 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -682.377121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.377121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.865952 (E_RNA) where: Base-Base interactions energy: -457.442 where: short stacking energy: -195.411 Base-Backbone interact. energy: 0.070 local terms energy: -225.493440 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -53.054 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -626.297628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.297628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.237827 (E_RNA) where: Base-Base interactions energy: -435.286 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.955 local terms energy: -190.997086 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1045.945635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.945635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.100827 (E_RNA) where: Base-Base interactions energy: -733.318 where: short stacking energy: -307.697 Base-Backbone interact. energy: -0.875 local terms energy: -313.907908 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -62.274 flat angles C4'-P-C4' energy: -67.734 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -87.245 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1024.018063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.018063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.237368 (E_RNA) where: Base-Base interactions energy: -723.184 where: short stacking energy: -321.005 Base-Backbone interact. energy: -1.606 local terms energy: -299.447233 where: bonds (distance) C4'-P energy: -61.160 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -87.384 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1010.670691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.670691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.677391 (E_RNA) where: Base-Base interactions energy: -707.843 where: short stacking energy: -289.814 Base-Backbone interact. energy: -0.634 local terms energy: -305.200463 where: bonds (distance) C4'-P energy: -54.146 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -87.912 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -964.706551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.706551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.986425 (E_RNA) where: Base-Base interactions energy: -681.756 where: short stacking energy: -284.112 Base-Backbone interact. energy: -0.892 local terms energy: -282.338533 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -83.486 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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -906.652612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.652612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.929291 (E_RNA) where: Base-Base interactions energy: -628.333 where: short stacking energy: -283.185 Base-Backbone interact. energy: -0.609 local terms energy: -277.987458 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -75.689 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: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -866.815988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.815988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.960465 (E_RNA) where: Base-Base interactions energy: -593.481 where: short stacking energy: -254.761 Base-Backbone interact. energy: -0.647 local terms energy: -274.832577 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -61.366 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -73.167 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -784.896275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.896275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.361725 (E_RNA) where: Base-Base interactions energy: -525.633 where: short stacking energy: -230.964 Base-Backbone interact. energy: -0.527 local terms energy: -263.202491 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 4.465 (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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -684.450623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.450623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.453869 (E_RNA) where: Base-Base interactions energy: -457.390 where: short stacking energy: -190.633 Base-Backbone interact. energy: -1.597 local terms energy: -231.466967 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -664.641107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.641107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.729007 (E_RNA) where: Base-Base interactions energy: -445.268 where: short stacking energy: -186.616 Base-Backbone interact. energy: -0.850 local terms energy: -219.610947 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -655.119258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.119258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.320621 (E_RNA) where: Base-Base interactions energy: -455.508 where: short stacking energy: -191.322 Base-Backbone interact. energy: -0.892 local terms energy: -200.920407 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 2.201 (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: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1046.014563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.014563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.446235 (E_RNA) where: Base-Base interactions energy: -740.458 where: short stacking energy: -310.957 Base-Backbone interact. energy: -0.478 local terms energy: -307.509971 where: bonds (distance) C4'-P energy: -57.395 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -70.990 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -86.818 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1026.655796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.655796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.777839 (E_RNA) where: Base-Base interactions energy: -716.482 where: short stacking energy: -321.372 Base-Backbone interact. energy: -0.570 local terms energy: -309.725626 where: bonds (distance) C4'-P energy: -55.816 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -68.986 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -89.845 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -978.648877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.648877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.137700 (E_RNA) where: Base-Base interactions energy: -675.204 where: short stacking energy: -291.378 Base-Backbone interact. energy: -0.316 local terms energy: -303.618582 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -70.541 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -88.606 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: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -986.899987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.899987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.459790 (E_RNA) where: Base-Base interactions energy: -677.181 where: short stacking energy: -306.292 Base-Backbone interact. energy: -0.603 local terms energy: -311.676050 where: bonds (distance) C4'-P energy: -57.868 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -67.785 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -87.706 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -886.508988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.508988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.150427 (E_RNA) where: Base-Base interactions energy: -614.774 where: short stacking energy: -269.250 Base-Backbone interact. energy: -0.335 local terms energy: -274.042227 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -58.843 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -77.666 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -868.938195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.938195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.774750 (E_RNA) where: Base-Base interactions energy: -587.830 where: short stacking energy: -259.098 Base-Backbone interact. energy: -1.645 local terms energy: -280.299439 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -55.996 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -74.569 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: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -777.143268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.143268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.313311 (E_RNA) where: Base-Base interactions energy: -523.600 where: short stacking energy: -231.797 Base-Backbone interact. energy: 2.863 local terms energy: -260.576042 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -69.458 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -64.196 Dist. restrs. and SS energy: 4.170 (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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -757.604301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.604301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.123541 (E_RNA) where: Base-Base interactions energy: -529.710 where: short stacking energy: -221.416 Base-Backbone interact. energy: 0.524 local terms energy: -228.936722 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -54.429 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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -696.901194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.901194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.364440 (E_RNA) where: Base-Base interactions energy: -475.491 where: short stacking energy: -197.255 Base-Backbone interact. energy: 0.734 local terms energy: -224.607198 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 2.463 (S_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: 368 Temperature: 1.350000 Total energy: -612.927183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.927183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.867169 (E_RNA) where: Base-Base interactions energy: -402.730 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.951 local terms energy: -211.187077 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1037.647426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.647426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.173552 (E_RNA) where: Base-Base interactions energy: -733.865 where: short stacking energy: -296.339 Base-Backbone interact. energy: 0.301 local terms energy: -305.610006 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -62.164 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -84.758 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1018.277651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.277651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.744252 (E_RNA) where: Base-Base interactions energy: -712.808 where: short stacking energy: -312.043 Base-Backbone interact. energy: -2.029 local terms energy: -303.907855 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -67.160 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -88.329 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1010.211585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.211585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.878285 (E_RNA) where: Base-Base interactions energy: -710.115 where: short stacking energy: -325.075 Base-Backbone interact. energy: 1.348 local terms energy: -302.111344 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -63.122 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -92.192 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -997.196744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.196744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.229492 (E_RNA) where: Base-Base interactions energy: -695.204 where: short stacking energy: -296.770 Base-Backbone interact. energy: -2.532 local terms energy: -302.493806 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -69.650 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -89.160 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -935.094670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.094670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.335432 (E_RNA) where: Base-Base interactions energy: -661.198 where: short stacking energy: -284.745 Base-Backbone interact. energy: -0.347 local terms energy: -275.790128 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -81.680 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -852.267532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.267532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.676033 (E_RNA) where: Base-Base interactions energy: -598.717 where: short stacking energy: -256.866 Base-Backbone interact. energy: 0.302 local terms energy: -254.260732 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -66.710 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -771.506609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.506609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.226972 (E_RNA) where: Base-Base interactions energy: -535.884 where: short stacking energy: -233.559 Base-Backbone interact. energy: -0.631 local terms energy: -239.712684 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: 4.720 (S_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: 369 Temperature: 1.250000 Total energy: -765.452407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.452407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.718655 (E_RNA) where: Base-Base interactions energy: -514.811 where: short stacking energy: -220.727 Base-Backbone interact. energy: -0.853 local terms energy: -252.055235 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -59.998 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -677.146655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.146655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.295653 (E_RNA) where: Base-Base interactions energy: -454.460 where: short stacking energy: -185.175 Base-Backbone interact. energy: -0.987 local terms energy: -224.849167 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -635.370762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.370762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.122628 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -184.150 Base-Backbone interact. energy: 0.724 local terms energy: -206.009898 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -35.357 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: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1054.392629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.392629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.693149 (E_RNA) where: Base-Base interactions energy: -735.137 where: short stacking energy: -306.945 Base-Backbone interact. energy: -0.629 local terms energy: -320.927920 where: bonds (distance) C4'-P energy: -59.656 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -65.794 flat angles P-C4'-P energy: -53.058 tors. eta vs tors. theta energy: -89.109 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1023.691291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.691291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.082830 (E_RNA) where: Base-Base interactions energy: -703.259 where: short stacking energy: -309.402 Base-Backbone interact. energy: 1.364 local terms energy: -322.187675 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -65.873 flat angles P-C4'-P energy: -52.042 tors. eta vs tors. theta energy: -90.902 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1006.384675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.384675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.433869 (E_RNA) where: Base-Base interactions energy: -700.779 where: short stacking energy: -284.297 Base-Backbone interact. energy: -2.493 local terms energy: -305.161726 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -84.509 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -959.392376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.392376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.731277 (E_RNA) where: Base-Base interactions energy: -685.249 where: short stacking energy: -281.064 Base-Backbone interact. energy: -0.912 local terms energy: -273.570538 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -62.947 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -83.682 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -921.109664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.109664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.472022 (E_RNA) where: Base-Base interactions energy: -639.438 where: short stacking energy: -275.458 Base-Backbone interact. energy: -0.498 local terms energy: -283.535467 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -82.999 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -854.913469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.913469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.255391 (E_RNA) where: Base-Base interactions energy: -589.452 where: short stacking energy: -250.263 Base-Backbone interact. energy: -0.821 local terms energy: -264.982900 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -775.752582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.752582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.586573 (E_RNA) where: Base-Base interactions energy: -519.755 where: short stacking energy: -220.737 Base-Backbone interact. energy: -0.966 local terms energy: -257.865079 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 2.834 (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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -747.696007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.696007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.685862 (E_RNA) where: Base-Base interactions energy: -500.188 where: short stacking energy: -214.304 Base-Backbone interact. energy: 3.647 local terms energy: -253.144642 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: 1.990 (S_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: 370 Temperature: 1.300000 Total energy: -667.599596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.599596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.185905 (E_RNA) where: Base-Base interactions energy: -446.531 where: short stacking energy: -182.007 Base-Backbone interact. energy: -1.074 local terms energy: -223.580272 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -640.300697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.300697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.585679 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -197.246 Base-Backbone interact. energy: -1.056 local terms energy: -208.057755 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.613 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: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1053.534398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.534398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.936276 (E_RNA) where: Base-Base interactions energy: -727.407 where: short stacking energy: -321.951 Base-Backbone interact. energy: -1.238 local terms energy: -327.291661 where: bonds (distance) C4'-P energy: -58.673 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -73.592 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -93.049 Dist. restrs. and SS energy: 2.402 (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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1013.941718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.941718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.901363 (E_RNA) where: Base-Base interactions energy: -702.750 where: short stacking energy: -307.719 Base-Backbone interact. energy: -0.529 local terms energy: -311.622455 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -65.019 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -92.220 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: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1003.523898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.523898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.350363 (E_RNA) where: Base-Base interactions energy: -693.941 where: short stacking energy: -291.591 Base-Backbone interact. energy: -1.523 local terms energy: -309.886360 where: bonds (distance) C4'-P energy: -61.053 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -62.764 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -85.878 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -956.939576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.939576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.381592 (E_RNA) where: Base-Base interactions energy: -676.823 where: short stacking energy: -284.819 Base-Backbone interact. energy: -0.174 local terms energy: -280.384434 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -78.310 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: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -941.055749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.055749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.099352 (E_RNA) where: Base-Base interactions energy: -675.294 where: short stacking energy: -282.316 Base-Backbone interact. energy: -0.648 local terms energy: -267.157145 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -63.535 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -77.439 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -825.655030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.655030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.861253 (E_RNA) where: Base-Base interactions energy: -590.339 where: short stacking energy: -245.980 Base-Backbone interact. energy: 1.500 local terms energy: -238.022209 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -62.704 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: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -745.721904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.721904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.778792 (E_RNA) where: Base-Base interactions energy: -502.402 where: short stacking energy: -222.981 Base-Backbone interact. energy: -0.700 local terms energy: -245.676740 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -59.324 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -770.203190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.203190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.761445 (E_RNA) where: Base-Base interactions energy: -527.266 where: short stacking energy: -228.909 Base-Backbone interact. energy: -0.741 local terms energy: -242.754908 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -61.344 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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -634.471076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.471076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.458034 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -172.869 Base-Backbone interact. energy: -0.415 local terms energy: -209.092111 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -626.889182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.889182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.453527 (E_RNA) where: Base-Base interactions energy: -415.360 where: short stacking energy: -187.411 Base-Backbone interact. energy: 0.887 local terms energy: -222.981002 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 10.564 (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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1043.088899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.088899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.238642 (E_RNA) where: Base-Base interactions energy: -732.822 where: short stacking energy: -314.883 Base-Backbone interact. energy: -0.689 local terms energy: -311.727435 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -46.782 tors. eta vs tors. theta energy: -92.242 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1014.545038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.545038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.827349 (E_RNA) where: Base-Base interactions energy: -701.663 where: short stacking energy: -317.673 Base-Backbone interact. energy: -0.119 local terms energy: -313.044914 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -66.325 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -95.960 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -991.585012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.585012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.174122 (E_RNA) where: Base-Base interactions energy: -696.701 where: short stacking energy: -301.193 Base-Backbone interact. energy: -1.162 local terms energy: -294.311707 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -82.302 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -986.245743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.245743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.158809 (E_RNA) where: Base-Base interactions energy: -692.972 where: short stacking energy: -289.901 Base-Backbone interact. energy: -2.199 local terms energy: -292.987855 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -85.542 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -931.282730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.282730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.801533 (E_RNA) where: Base-Base interactions energy: -645.910 where: short stacking energy: -257.726 Base-Backbone interact. energy: -0.648 local terms energy: -287.242814 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -66.746 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -75.991 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -845.450982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.450982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.149217 (E_RNA) where: Base-Base interactions energy: -595.262 where: short stacking energy: -239.518 Base-Backbone interact. energy: -1.609 local terms energy: -249.278353 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -65.984 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -746.850403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.850403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.613077 (E_RNA) where: Base-Base interactions energy: -493.673 where: short stacking energy: -202.165 Base-Backbone interact. energy: 0.013 local terms energy: -254.952676 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -48.126 tors. eta vs tors. theta energy: -55.349 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -772.713001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.713001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.328398 (E_RNA) where: Base-Base interactions energy: -532.284 where: short stacking energy: -235.555 Base-Backbone interact. energy: -0.410 local terms energy: -240.634826 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -66.131 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: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -701.440818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.440818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.583667 (E_RNA) where: Base-Base interactions energy: -465.199 where: short stacking energy: -206.410 Base-Backbone interact. energy: -1.649 local terms energy: -235.735479 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -621.836144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.836144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.032800 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.785 local terms energy: -212.511537 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -36.680 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1053.115465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.115465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.867440 (E_RNA) where: Base-Base interactions energy: -733.834 where: short stacking energy: -315.124 Base-Backbone interact. energy: -1.345 local terms energy: -320.688541 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -62.458 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -91.154 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1003.793668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.793668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.077838 (E_RNA) where: Base-Base interactions energy: -709.166 where: short stacking energy: -314.215 Base-Backbone interact. energy: -0.197 local terms energy: -294.715277 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -64.888 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -86.612 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: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -982.945366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.945366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.543463 (E_RNA) where: Base-Base interactions energy: -684.839 where: short stacking energy: -306.875 Base-Backbone interact. energy: -0.994 local terms energy: -298.710595 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -84.550 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: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -978.457532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.457532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.150728 (E_RNA) where: Base-Base interactions energy: -679.170 where: short stacking energy: -286.960 Base-Backbone interact. energy: -0.016 local terms energy: -300.964333 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -89.342 Dist. restrs. and SS energy: 1.693 (S_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: 373 Temperature: 1.100000 Total energy: -924.563364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.563364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.592644 (E_RNA) where: Base-Base interactions energy: -651.236 where: short stacking energy: -258.683 Base-Backbone interact. energy: -1.385 local terms energy: -274.971531 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -63.611 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -69.738 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -843.873070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.873070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.100524 (E_RNA) where: Base-Base interactions energy: -584.133 where: short stacking energy: -233.385 Base-Backbone interact. energy: -2.135 local terms energy: -257.832419 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -788.370875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.370875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.839740 (E_RNA) where: Base-Base interactions energy: -545.444 where: short stacking energy: -250.371 Base-Backbone interact. energy: -0.772 local terms energy: -242.624298 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -69.127 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -789.299064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.299064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.104868 (E_RNA) where: Base-Base interactions energy: -541.276 where: short stacking energy: -230.774 Base-Backbone interact. energy: 1.790 local terms energy: -250.618791 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -724.207237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.207237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.229095 (E_RNA) where: Base-Base interactions energy: -484.511 where: short stacking energy: -234.253 Base-Backbone interact. energy: 0.828 local terms energy: -242.545616 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -70.014 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -636.718968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.718968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.596784 (E_RNA) where: Base-Base interactions energy: -445.381 where: short stacking energy: -185.551 Base-Backbone interact. energy: -0.162 local terms energy: -193.053836 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1033.797458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.797458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.191463 (E_RNA) where: Base-Base interactions energy: -726.590 where: short stacking energy: -312.848 Base-Backbone interact. energy: -0.251 local terms energy: -309.350003 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -61.704 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -89.672 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1020.284522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.284522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.713229 (E_RNA) where: Base-Base interactions energy: -699.121 where: short stacking energy: -301.387 Base-Backbone interact. energy: -0.597 local terms energy: -320.995183 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -70.894 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -89.939 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -969.421372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.421372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.775375 (E_RNA) where: Base-Base interactions energy: -667.913 where: short stacking energy: -283.648 Base-Backbone interact. energy: 0.182 local terms energy: -302.044552 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -81.480 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -981.293555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.293555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.466981 (E_RNA) where: Base-Base interactions energy: -694.811 where: short stacking energy: -288.642 Base-Backbone interact. energy: 1.342 local terms energy: -289.997626 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -86.001 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -927.062989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.062989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.141860 (E_RNA) where: Base-Base interactions energy: -652.241 where: short stacking energy: -271.880 Base-Backbone interact. energy: -0.808 local terms energy: -276.092529 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -78.763 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -832.798182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.798182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.089280 (E_RNA) where: Base-Base interactions energy: -580.889 where: short stacking energy: -242.183 Base-Backbone interact. energy: -1.271 local terms energy: -250.929739 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -64.720 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -784.356234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.356234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.590396 (E_RNA) where: Base-Base interactions energy: -518.962 where: short stacking energy: -220.841 Base-Backbone interact. energy: -2.209 local terms energy: -264.418624 where: bonds (distance) C4'-P energy: -56.760 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -789.065715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.065715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.640815 (E_RNA) where: Base-Base interactions energy: -541.664 where: short stacking energy: -244.043 Base-Backbone interact. energy: 0.387 local terms energy: -249.363742 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -70.270 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -764.528831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.528831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.151738 (E_RNA) where: Base-Base interactions energy: -520.295 where: short stacking energy: -222.425 Base-Backbone interact. energy: -0.472 local terms energy: -246.385669 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -651.801863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.801863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.813227 (E_RNA) where: Base-Base interactions energy: -425.418 where: short stacking energy: -180.713 Base-Backbone interact. energy: 2.511 local terms energy: -232.905759 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1042.421317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.421317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.881473 (E_RNA) where: Base-Base interactions energy: -724.420 where: short stacking energy: -307.292 Base-Backbone interact. energy: -0.401 local terms energy: -320.060632 where: bonds (distance) C4'-P energy: -64.715 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -64.235 flat angles P-C4'-P energy: -48.904 tors. eta vs tors. theta energy: -87.816 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -995.156324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.156324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.544796 (E_RNA) where: Base-Base interactions energy: -697.296 where: short stacking energy: -300.444 Base-Backbone interact. energy: -0.985 local terms energy: -297.264367 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -64.541 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -82.136 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -997.405797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.405797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.008672 (E_RNA) where: Base-Base interactions energy: -695.755 where: short stacking energy: -295.353 Base-Backbone interact. energy: 0.191 local terms energy: -302.444206 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -56.624 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -83.682 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -992.786251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.786251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.067435 (E_RNA) where: Base-Base interactions energy: -691.249 where: short stacking energy: -296.606 Base-Backbone interact. energy: -0.954 local terms energy: -303.864736 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -62.707 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -86.575 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -925.217543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.217543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.791720 (E_RNA) where: Base-Base interactions energy: -647.684 where: short stacking energy: -276.691 Base-Backbone interact. energy: 2.592 local terms energy: -282.699464 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -80.961 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -859.891432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.891432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.280923 (E_RNA) where: Base-Base interactions energy: -594.029 where: short stacking energy: -236.883 Base-Backbone interact. energy: -1.325 local terms energy: -264.927214 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -71.288 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -773.521637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.521637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.068695 (E_RNA) where: Base-Base interactions energy: -511.936 where: short stacking energy: -228.266 Base-Backbone interact. energy: -2.481 local terms energy: -259.651435 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -63.975 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -765.210555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.210555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.103622 (E_RNA) where: Base-Base interactions energy: -505.971 where: short stacking energy: -227.413 Base-Backbone interact. energy: -0.705 local terms energy: -259.427355 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -63.353 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -731.195072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.195072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.614495 (E_RNA) where: Base-Base interactions energy: -503.498 where: short stacking energy: -222.383 Base-Backbone interact. energy: 1.989 local terms energy: -232.106291 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -670.313416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.313416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.915043 (E_RNA) where: Base-Base interactions energy: -469.016 where: short stacking energy: -197.392 Base-Backbone interact. energy: 4.473 local terms energy: -208.372940 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1034.199437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.199437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.496438 (E_RNA) where: Base-Base interactions energy: -711.295 where: short stacking energy: -300.322 Base-Backbone interact. energy: -0.332 local terms energy: -324.869335 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -62.906 flat angles C4'-P-C4' energy: -66.155 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -92.160 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1007.362588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.362588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.611062 (E_RNA) where: Base-Base interactions energy: -683.113 where: short stacking energy: -295.250 Base-Backbone interact. energy: -1.276 local terms energy: -323.221349 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -65.337 flat angles C4'-P-C4' energy: -67.664 flat angles P-C4'-P energy: -51.365 tors. eta vs tors. theta energy: -90.405 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1002.112155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.112155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.459809 (E_RNA) where: Base-Base interactions energy: -691.479 where: short stacking energy: -305.856 Base-Backbone interact. energy: -0.892 local terms energy: -310.089255 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -47.752 tors. eta vs tors. theta energy: -87.819 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: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -966.195590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.195590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.033219 (E_RNA) where: Base-Base interactions energy: -691.879 where: short stacking energy: -285.978 Base-Backbone interact. energy: -0.863 local terms energy: -276.291581 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -58.189 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -76.336 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -929.793624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.793624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.026968 (E_RNA) where: Base-Base interactions energy: -641.116 where: short stacking energy: -264.108 Base-Backbone interact. energy: -0.975 local terms energy: -289.935547 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -64.819 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -78.879 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -877.879425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.879425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.859897 (E_RNA) where: Base-Base interactions energy: -606.736 where: short stacking energy: -256.840 Base-Backbone interact. energy: -0.522 local terms energy: -271.602172 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -74.042 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -756.984788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.984788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.874236 (E_RNA) where: Base-Base interactions energy: -510.498 where: short stacking energy: -222.303 Base-Backbone interact. energy: 0.669 local terms energy: -249.044920 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -64.918 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -720.657639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.657639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.963765 (E_RNA) where: Base-Base interactions energy: -472.993 where: short stacking energy: -202.426 Base-Backbone interact. energy: -0.054 local terms energy: -249.917272 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -704.710533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.710533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.515523 (E_RNA) where: Base-Base interactions energy: -474.751 where: short stacking energy: -185.642 Base-Backbone interact. energy: -1.070 local terms energy: -230.694852 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -705.835788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.835788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.439802 (E_RNA) where: Base-Base interactions energy: -488.780 where: short stacking energy: -209.873 Base-Backbone interact. energy: -1.019 local terms energy: -219.640442 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -61.485 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1046.138224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.138224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.606257 (E_RNA) where: Base-Base interactions energy: -727.617 where: short stacking energy: -319.321 Base-Backbone interact. energy: -1.794 local terms energy: -319.195041 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -64.451 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -94.206 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -996.282899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.282899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.486011 (E_RNA) where: Base-Base interactions energy: -684.474 where: short stacking energy: -294.552 Base-Backbone interact. energy: -0.097 local terms energy: -311.914392 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -89.700 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -986.946717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.946717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.432679 (E_RNA) where: Base-Base interactions energy: -684.476 where: short stacking energy: -293.339 Base-Backbone interact. energy: -1.332 local terms energy: -301.624485 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -90.780 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -966.318653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.318653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.776810 (E_RNA) where: Base-Base interactions energy: -672.979 where: short stacking energy: -290.074 Base-Backbone interact. energy: -1.087 local terms energy: -295.710508 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -64.666 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -87.528 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -897.537572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.537572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.152886 (E_RNA) where: Base-Base interactions energy: -623.971 where: short stacking energy: -239.348 Base-Backbone interact. energy: -0.853 local terms energy: -275.328494 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -59.094 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -71.972 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -846.552758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.552758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.375703 (E_RNA) where: Base-Base interactions energy: -578.179 where: short stacking energy: -242.526 Base-Backbone interact. energy: -1.710 local terms energy: -267.486509 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -69.487 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: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -785.385485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.385485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.552616 (E_RNA) where: Base-Base interactions energy: -540.388 where: short stacking energy: -239.134 Base-Backbone interact. energy: -0.994 local terms energy: -246.171378 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -66.041 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -706.350814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.350814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.924429 (E_RNA) where: Base-Base interactions energy: -469.360 where: short stacking energy: -199.904 Base-Backbone interact. energy: 0.255 local terms energy: -237.819465 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -55.493 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: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -728.887021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.887021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.097465 (E_RNA) where: Base-Base interactions energy: -494.112 where: short stacking energy: -209.000 Base-Backbone interact. energy: -0.754 local terms energy: -236.232125 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -727.940526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.940526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.700568 (E_RNA) where: Base-Base interactions energy: -500.343 where: short stacking energy: -217.752 Base-Backbone interact. energy: -1.741 local terms energy: -226.616062 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1037.802305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.802305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.158853 (E_RNA) where: Base-Base interactions energy: -709.151 where: short stacking energy: -294.300 Base-Backbone interact. energy: -2.047 local terms energy: -329.960337 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -68.889 flat angles P-C4'-P energy: -50.679 tors. eta vs tors. theta energy: -91.824 Dist. restrs. and SS energy: 3.357 (S_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: 378 Temperature: 0.950000 Total energy: -984.114362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.114362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.956953 (E_RNA) where: Base-Base interactions energy: -688.186 where: short stacking energy: -299.320 Base-Backbone interact. energy: 0.311 local terms energy: -298.082776 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -77.628 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -988.420402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.420402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.838857 (E_RNA) where: Base-Base interactions energy: -692.859 where: short stacking energy: -298.057 Base-Backbone interact. energy: -0.817 local terms energy: -295.163082 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -93.083 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -974.969368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.969368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.615461 (E_RNA) where: Base-Base interactions energy: -689.428 where: short stacking energy: -300.328 Base-Backbone interact. energy: -1.548 local terms energy: -284.639625 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -85.203 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: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -931.683712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.683712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.276911 (E_RNA) where: Base-Base interactions energy: -656.575 where: short stacking energy: -276.745 Base-Backbone interact. energy: -0.475 local terms energy: -277.227324 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -78.804 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -855.210572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.210572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.917363 (E_RNA) where: Base-Base interactions energy: -583.455 where: short stacking energy: -244.042 Base-Backbone interact. energy: -1.906 local terms energy: -272.556207 where: bonds (distance) C4'-P energy: -65.209 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -62.701 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -787.403895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.403895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.797435 (E_RNA) where: Base-Base interactions energy: -540.447 where: short stacking energy: -226.494 Base-Backbone interact. energy: -1.038 local terms energy: -248.312142 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -778.683753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.683753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.179638 (E_RNA) where: Base-Base interactions energy: -531.938 where: short stacking energy: -223.338 Base-Backbone interact. energy: 1.300 local terms energy: -248.541762 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -58.458 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -62.445 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -734.491011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.491011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.563857 (E_RNA) where: Base-Base interactions energy: -504.068 where: short stacking energy: -213.185 Base-Backbone interact. energy: 0.419 local terms energy: -231.915635 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -707.222968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.222968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.249464 (E_RNA) where: Base-Base interactions energy: -490.574 where: short stacking energy: -209.808 Base-Backbone interact. energy: 0.976 local terms energy: -218.651154 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1043.910870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.910870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.634441 (E_RNA) where: Base-Base interactions energy: -728.958 where: short stacking energy: -311.112 Base-Backbone interact. energy: -1.469 local terms energy: -315.206799 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -64.215 flat angles P-C4'-P energy: -48.782 tors. eta vs tors. theta energy: -87.931 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -997.959961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.959961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.363701 (E_RNA) where: Base-Base interactions energy: -693.378 where: short stacking energy: -292.287 Base-Backbone interact. energy: -0.293 local terms energy: -305.693145 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -51.585 tors. eta vs tors. theta energy: -84.630 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -984.062272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.062272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.282680 (E_RNA) where: Base-Base interactions energy: -692.116 where: short stacking energy: -292.476 Base-Backbone interact. energy: -0.866 local terms energy: -291.300628 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -85.020 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -969.206312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.206312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.977405 (E_RNA) where: Base-Base interactions energy: -672.383 where: short stacking energy: -282.738 Base-Backbone interact. energy: -0.664 local terms energy: -296.931015 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -64.775 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -85.997 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -932.611841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.611841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.702837 (E_RNA) where: Base-Base interactions energy: -639.405 where: short stacking energy: -266.916 Base-Backbone interact. energy: 0.000 local terms energy: -295.298306 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -63.079 flat angles P-C4'-P energy: -49.423 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -831.860616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.860616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.640631 (E_RNA) where: Base-Base interactions energy: -584.658 where: short stacking energy: -243.278 Base-Backbone interact. energy: 0.914 local terms energy: -249.896097 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -776.357671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.357671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.492537 (E_RNA) where: Base-Base interactions energy: -530.270 where: short stacking energy: -237.626 Base-Backbone interact. energy: -0.468 local terms energy: -247.754286 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -62.127 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -775.674174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.674174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.338733 (E_RNA) where: Base-Base interactions energy: -522.763 where: short stacking energy: -229.595 Base-Backbone interact. energy: -0.648 local terms energy: -252.927659 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -66.685 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -709.591583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.591583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.757078 (E_RNA) where: Base-Base interactions energy: -483.474 where: short stacking energy: -216.048 Base-Backbone interact. energy: 0.053 local terms energy: -237.335708 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: 11.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -651.558790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.558790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.567900 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -180.615 Base-Backbone interact. energy: -0.945 local terms energy: -230.023805 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1041.903523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.903523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.578356 (E_RNA) where: Base-Base interactions energy: -713.051 where: short stacking energy: -292.911 Base-Backbone interact. energy: -1.651 local terms energy: -328.876384 where: bonds (distance) C4'-P energy: -65.899 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -69.197 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -88.531 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: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -976.333250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.333250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.464495 (E_RNA) where: Base-Base interactions energy: -666.413 where: short stacking energy: -282.899 Base-Backbone interact. energy: -0.972 local terms energy: -310.080321 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -59.662 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -87.231 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: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -994.990399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.990399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.447178 (E_RNA) where: Base-Base interactions energy: -694.162 where: short stacking energy: -289.328 Base-Backbone interact. energy: 0.773 local terms energy: -302.058065 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -56.610 flat angles C4'-P-C4' energy: -65.070 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -85.208 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -971.855629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.855629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.062223 (E_RNA) where: Base-Base interactions energy: -677.580 where: short stacking energy: -294.992 Base-Backbone interact. energy: 0.911 local terms energy: -295.392911 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -61.851 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -85.072 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -876.883283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.883283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.596001 (E_RNA) where: Base-Base interactions energy: -626.745 where: short stacking energy: -264.663 Base-Backbone interact. energy: 0.283 local terms energy: -253.133991 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -73.719 Dist. restrs. and SS energy: 2.713 (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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -904.064037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.064037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.636723 (E_RNA) where: Base-Base interactions energy: -633.661 where: short stacking energy: -264.053 Base-Backbone interact. energy: -0.976 local terms energy: -270.000141 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -79.552 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -782.503878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.503878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.453064 (E_RNA) where: Base-Base interactions energy: -524.859 where: short stacking energy: -230.346 Base-Backbone interact. energy: 1.432 local terms energy: -261.026573 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -68.742 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -772.224315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.224315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.938630 (E_RNA) where: Base-Base interactions energy: -528.294 where: short stacking energy: -242.162 Base-Backbone interact. energy: -0.274 local terms energy: -244.369745 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -62.466 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: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -661.368949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.368949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.943702 (E_RNA) where: Base-Base interactions energy: -444.761 where: short stacking energy: -202.059 Base-Backbone interact. energy: -1.555 local terms energy: -217.627960 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -687.487528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.487528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.135339 (E_RNA) where: Base-Base interactions energy: -471.532 where: short stacking energy: -203.279 Base-Backbone interact. energy: -0.505 local terms energy: -220.098861 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1030.754892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.754892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.192134 (E_RNA) where: Base-Base interactions energy: -718.502 where: short stacking energy: -311.662 Base-Backbone interact. energy: -0.904 local terms energy: -313.785644 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -47.408 tors. eta vs tors. theta energy: -93.800 Dist. restrs. and SS energy: 2.437 (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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -998.674413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.674413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.123416 (E_RNA) where: Base-Base interactions energy: -694.349 where: short stacking energy: -298.904 Base-Backbone interact. energy: -1.027 local terms energy: -303.747463 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -66.460 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -89.399 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -972.309759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.309759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.157714 (E_RNA) where: Base-Base interactions energy: -679.645 where: short stacking energy: -298.231 Base-Backbone interact. energy: -0.513 local terms energy: -294.000006 where: bonds (distance) C4'-P energy: -57.791 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -62.599 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -82.861 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -899.192061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.192061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.853921 (E_RNA) where: Base-Base interactions energy: -616.034 where: short stacking energy: -268.359 Base-Backbone interact. energy: -1.121 local terms energy: -284.698901 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -59.244 flat angles C4'-P-C4' energy: -59.015 flat angles P-C4'-P energy: -43.184 tors. eta vs tors. theta energy: -75.962 Dist. restrs. and SS energy: 2.662 (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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -966.634950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.634950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.385896 (E_RNA) where: Base-Base interactions energy: -678.027 where: short stacking energy: -295.199 Base-Backbone interact. energy: -0.185 local terms energy: -289.174202 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -80.747 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -918.397966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.397966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.046266 (E_RNA) where: Base-Base interactions energy: -649.802 where: short stacking energy: -270.001 Base-Backbone interact. energy: -0.717 local terms energy: -268.527429 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -79.416 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: 381 Temperature: 1.200000 Total energy: -772.153402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.153402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.561137 (E_RNA) where: Base-Base interactions energy: -517.455 where: short stacking energy: -224.268 Base-Backbone interact. energy: -1.550 local terms energy: -255.555978 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -63.421 Dist. restrs. and SS energy: 2.408 (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: 381 Temperature: 1.250000 Total energy: -768.076598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.076598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.239233 (E_RNA) where: Base-Base interactions energy: -523.999 where: short stacking energy: -234.005 Base-Backbone interact. energy: -0.222 local terms energy: -245.017737 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -67.399 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -657.492129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.492129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.527581 (E_RNA) where: Base-Base interactions energy: -454.891 where: short stacking energy: -199.677 Base-Backbone interact. energy: -2.845 local terms energy: -209.792220 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 10.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -695.174187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.174187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.282134 (E_RNA) where: Base-Base interactions energy: -473.785 where: short stacking energy: -215.489 Base-Backbone interact. energy: -0.677 local terms energy: -221.820555 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -54.175 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: 382 Temperature: 0.900000 Total energy: -1035.653450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.653450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.043224 (E_RNA) where: Base-Base interactions energy: -710.197 where: short stacking energy: -305.144 Base-Backbone interact. energy: -1.672 local terms energy: -326.175052 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -60.196 flat angles C4'-P-C4' energy: -70.618 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -89.190 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -989.689810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.689810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.151959 (E_RNA) where: Base-Base interactions energy: -675.758 where: short stacking energy: -304.543 Base-Backbone interact. energy: -0.411 local terms energy: -313.982560 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -69.488 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -90.662 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: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -981.943829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.943829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.280215 (E_RNA) where: Base-Base interactions energy: -686.212 where: short stacking energy: -299.758 Base-Backbone interact. energy: -2.155 local terms energy: -293.913295 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -67.762 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -84.315 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -911.199427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.199427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.042739 (E_RNA) where: Base-Base interactions energy: -634.846 where: short stacking energy: -257.370 Base-Backbone interact. energy: -1.182 local terms energy: -277.014566 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -75.607 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -951.179456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.179456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.354693 (E_RNA) where: Base-Base interactions energy: -679.787 where: short stacking energy: -283.250 Base-Backbone interact. energy: -1.344 local terms energy: -270.223576 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -76.629 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -899.575780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.575780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.833967 (E_RNA) where: Base-Base interactions energy: -635.392 where: short stacking energy: -264.059 Base-Backbone interact. energy: -0.648 local terms energy: -263.793569 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -87.484 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -801.915111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.915111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.482862 (E_RNA) where: Base-Base interactions energy: -542.133 where: short stacking energy: -248.287 Base-Backbone interact. energy: 2.027 local terms energy: -262.376732 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -67.245 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -747.242715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.242715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.646893 (E_RNA) where: Base-Base interactions energy: -521.363 where: short stacking energy: -223.932 Base-Backbone interact. energy: -1.152 local terms energy: -225.132302 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -56.522 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: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -734.911386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.911386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.313274 (E_RNA) where: Base-Base interactions energy: -475.369 where: short stacking energy: -220.470 Base-Backbone interact. energy: -0.374 local terms energy: -259.569839 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -710.179400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.179400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.635998 (E_RNA) where: Base-Base interactions energy: -481.767 where: short stacking energy: -215.293 Base-Backbone interact. energy: -0.044 local terms energy: -230.824879 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1017.933942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.933942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.596351 (E_RNA) where: Base-Base interactions energy: -711.712 where: short stacking energy: -302.133 Base-Backbone interact. energy: 5.305 local terms energy: -314.189204 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -52.183 tors. eta vs tors. theta energy: -83.019 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -987.765088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.765088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.278853 (E_RNA) where: Base-Base interactions energy: -686.413 where: short stacking energy: -287.524 Base-Backbone interact. energy: -0.752 local terms energy: -301.113221 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -84.472 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: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -997.079047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.079047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.158220 (E_RNA) where: Base-Base interactions energy: -682.510 where: short stacking energy: -300.964 Base-Backbone interact. energy: -2.516 local terms energy: -312.131872 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -59.470 flat angles C4'-P-C4' energy: -73.278 flat angles P-C4'-P energy: -41.803 tors. eta vs tors. theta energy: -89.624 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -964.037179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.037179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.556501 (E_RNA) where: Base-Base interactions energy: -671.997 where: short stacking energy: -277.245 Base-Backbone interact. energy: -1.926 local terms energy: -290.633831 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -54.863 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -84.092 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: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -901.067875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.067875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.581264 (E_RNA) where: Base-Base interactions energy: -625.514 where: short stacking energy: -267.536 Base-Backbone interact. energy: -0.344 local terms energy: -277.723160 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -73.846 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -890.659360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.659360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.715655 (E_RNA) where: Base-Base interactions energy: -614.313 where: short stacking energy: -263.813 Base-Backbone interact. energy: -2.439 local terms energy: -274.963875 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -71.436 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -810.170524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.170524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.549615 (E_RNA) where: Base-Base interactions energy: -550.436 where: short stacking energy: -231.870 Base-Backbone interact. energy: -0.841 local terms energy: -259.272587 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -63.934 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: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -757.960277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.960277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.723747 (E_RNA) where: Base-Base interactions energy: -514.746 where: short stacking energy: -221.499 Base-Backbone interact. energy: 0.935 local terms energy: -244.911955 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -55.520 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -678.350588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.350588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.141474 (E_RNA) where: Base-Base interactions energy: -449.916 where: short stacking energy: -202.090 Base-Backbone interact. energy: -0.983 local terms energy: -233.243150 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.945 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: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -697.244574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.244574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.624726 (E_RNA) where: Base-Base interactions energy: -465.770 where: short stacking energy: -185.977 Base-Backbone interact. energy: -1.363 local terms energy: -230.491363 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -52.746 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: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1025.597343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.597343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.625843 (E_RNA) where: Base-Base interactions energy: -712.135 where: short stacking energy: -306.964 Base-Backbone interact. energy: -0.917 local terms energy: -314.574159 where: bonds (distance) C4'-P energy: -58.684 bonds (distance) P-C4' energy: -59.692 flat angles C4'-P-C4' energy: -67.437 flat angles P-C4'-P energy: -47.831 tors. eta vs tors. theta energy: -80.930 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1012.830921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.830921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.077711 (E_RNA) where: Base-Base interactions energy: -705.486 where: short stacking energy: -297.465 Base-Backbone interact. energy: -0.726 local terms energy: -306.866311 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -68.875 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -85.798 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: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -993.221102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.221102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.810326 (E_RNA) where: Base-Base interactions energy: -690.438 where: short stacking energy: -294.657 Base-Backbone interact. energy: -0.739 local terms energy: -302.632535 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -57.237 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -85.196 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -960.402429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.402429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.927773 (E_RNA) where: Base-Base interactions energy: -672.213 where: short stacking energy: -284.613 Base-Backbone interact. energy: -1.969 local terms energy: -286.745285 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -63.588 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -80.012 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -911.806301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.806301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.939878 (E_RNA) where: Base-Base interactions energy: -652.990 where: short stacking energy: -273.321 Base-Backbone interact. energy: -1.037 local terms energy: -259.912502 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -76.508 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -872.621461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.621461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.017561 (E_RNA) where: Base-Base interactions energy: -597.391 where: short stacking energy: -255.024 Base-Backbone interact. energy: -1.668 local terms energy: -274.959328 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -61.640 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -66.718 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -826.505507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.505507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.115802 (E_RNA) where: Base-Base interactions energy: -554.113 where: short stacking energy: -243.107 Base-Backbone interact. energy: -1.187 local terms energy: -271.815156 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -715.023750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.023750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.196862 (E_RNA) where: Base-Base interactions energy: -484.960 where: short stacking energy: -204.835 Base-Backbone interact. energy: -0.905 local terms energy: -231.332024 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -54.101 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -753.231983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.231983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.859397 (E_RNA) where: Base-Base interactions energy: -504.841 where: short stacking energy: -211.429 Base-Backbone interact. energy: 1.253 local terms energy: -250.271262 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -62.431 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -691.733473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.733473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.972224 (E_RNA) where: Base-Base interactions energy: -473.538 where: short stacking energy: -200.038 Base-Backbone interact. energy: -0.305 local terms energy: -219.128511 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1051.723813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.723813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.625814 (E_RNA) where: Base-Base interactions energy: -740.452 where: short stacking energy: -310.606 Base-Backbone interact. energy: -1.690 local terms energy: -311.484108 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -67.639 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -88.559 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -996.144784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.144784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.813992 (E_RNA) where: Base-Base interactions energy: -682.301 where: short stacking energy: -291.894 Base-Backbone interact. energy: -1.352 local terms energy: -313.160186 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -84.025 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: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -995.935431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.935431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.389367 (E_RNA) where: Base-Base interactions energy: -706.607 where: short stacking energy: -295.649 Base-Backbone interact. energy: 1.563 local terms energy: -291.344898 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -47.160 tors. eta vs tors. theta energy: -79.364 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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -974.624823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.624823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.035004 (E_RNA) where: Base-Base interactions energy: -686.931 where: short stacking energy: -292.842 Base-Backbone interact. energy: -2.767 local terms energy: -285.337005 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -65.876 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -85.681 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -906.669355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.669355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.051084 (E_RNA) where: Base-Base interactions energy: -629.069 where: short stacking energy: -259.512 Base-Backbone interact. energy: -0.529 local terms energy: -278.453719 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -62.550 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -80.614 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -825.939252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.939252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.602702 (E_RNA) where: Base-Base interactions energy: -544.873 where: short stacking energy: -247.016 Base-Backbone interact. energy: -0.281 local terms energy: -281.448747 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -77.550 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -882.636874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.636874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.825504 (E_RNA) where: Base-Base interactions energy: -614.484 where: short stacking energy: -258.956 Base-Backbone interact. energy: 0.240 local terms energy: -271.580947 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -67.986 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -754.753704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.753704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.565263 (E_RNA) where: Base-Base interactions energy: -520.964 where: short stacking energy: -227.215 Base-Backbone interact. energy: -1.067 local terms energy: -235.533274 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -738.836757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.836757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.530272 (E_RNA) where: Base-Base interactions energy: -507.185 where: short stacking energy: -210.009 Base-Backbone interact. energy: 3.778 local terms energy: -236.123180 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -58.051 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: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -716.953853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.953853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.686446 (E_RNA) where: Base-Base interactions energy: -479.452 where: short stacking energy: -203.670 Base-Backbone interact. energy: 1.129 local terms energy: -240.363916 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1038.389179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.389179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.640336 (E_RNA) where: Base-Base interactions energy: -731.794 where: short stacking energy: -319.203 Base-Backbone interact. energy: -2.228 local terms energy: -306.617889 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -64.083 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -86.583 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: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1012.778063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.778063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.107851 (E_RNA) where: Base-Base interactions energy: -714.019 where: short stacking energy: -297.851 Base-Backbone interact. energy: -1.513 local terms energy: -297.576009 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -87.594 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -997.907239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.907239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.257763 (E_RNA) where: Base-Base interactions energy: -691.251 where: short stacking energy: -288.939 Base-Backbone interact. energy: 0.660 local terms energy: -307.666231 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -47.492 tors. eta vs tors. theta energy: -85.591 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: 386 Temperature: 1.050000 Total energy: -964.598926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.598926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.827022 (E_RNA) where: Base-Base interactions energy: -660.799 where: short stacking energy: -277.383 Base-Backbone interact. energy: -1.743 local terms energy: -302.284836 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -78.523 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -888.216971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.216971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.187723 (E_RNA) where: Base-Base interactions energy: -635.027 where: short stacking energy: -252.438 Base-Backbone interact. energy: 0.519 local terms energy: -255.679189 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -71.616 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -845.596862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.596862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.183283 (E_RNA) where: Base-Base interactions energy: -573.602 where: short stacking energy: -242.999 Base-Backbone interact. energy: 0.285 local terms energy: -272.865929 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -73.658 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -881.796433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.796433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.463351 (E_RNA) where: Base-Base interactions energy: -622.695 where: short stacking energy: -266.558 Base-Backbone interact. energy: -1.345 local terms energy: -258.423194 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -80.417 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: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -748.206475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.206475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.281322 (E_RNA) where: Base-Base interactions energy: -490.800 where: short stacking energy: -216.456 Base-Backbone interact. energy: 1.474 local terms energy: -260.955192 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -732.697914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.697914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.009844 (E_RNA) where: Base-Base interactions energy: -515.849 where: short stacking energy: -212.871 Base-Backbone interact. energy: 0.284 local terms energy: -217.444707 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -56.839 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: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -717.490017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.490017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.580591 (E_RNA) where: Base-Base interactions energy: -485.795 where: short stacking energy: -211.306 Base-Backbone interact. energy: 3.981 local terms energy: -237.767168 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1054.772500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.772500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.107795 (E_RNA) where: Base-Base interactions energy: -739.727 where: short stacking energy: -312.697 Base-Backbone interact. energy: -0.762 local terms energy: -316.618541 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -64.649 flat angles P-C4'-P energy: -46.065 tors. eta vs tors. theta energy: -87.650 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1005.248916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.248916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.619853 (E_RNA) where: Base-Base interactions energy: -706.610 where: short stacking energy: -303.586 Base-Backbone interact. energy: -0.437 local terms energy: -298.572721 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -70.562 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -81.831 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -992.552510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.552510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.784465 (E_RNA) where: Base-Base interactions energy: -701.858 where: short stacking energy: -304.340 Base-Backbone interact. energy: -1.606 local terms energy: -289.321142 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -88.135 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -974.748914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.748914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.473929 (E_RNA) where: Base-Base interactions energy: -672.032 where: short stacking energy: -288.523 Base-Backbone interact. energy: -0.318 local terms energy: -303.124455 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -88.444 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: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -908.219681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.219681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.799319 (E_RNA) where: Base-Base interactions energy: -645.130 where: short stacking energy: -268.315 Base-Backbone interact. energy: -1.406 local terms energy: -264.262848 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -877.019829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.019829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.757366 (E_RNA) where: Base-Base interactions energy: -596.241 where: short stacking energy: -254.648 Base-Backbone interact. energy: -2.536 local terms energy: -278.979854 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -77.474 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -791.455961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.455961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.701120 (E_RNA) where: Base-Base interactions energy: -544.603 where: short stacking energy: -233.852 Base-Backbone interact. energy: 0.228 local terms energy: -247.326101 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -64.140 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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -719.237442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.237442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.241220 (E_RNA) where: Base-Base interactions energy: -483.946 where: short stacking energy: -209.606 Base-Backbone interact. energy: -0.539 local terms energy: -235.756872 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -49.568 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -699.118687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.118687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.644961 (E_RNA) where: Base-Base interactions energy: -462.832 where: short stacking energy: -212.125 Base-Backbone interact. energy: -2.190 local terms energy: -237.623325 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -59.031 Dist. restrs. and SS energy: 3.526 (S_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: 387 Temperature: 1.350000 Total energy: -715.391863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.391863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.752592 (E_RNA) where: Base-Base interactions energy: -492.385 where: short stacking energy: -207.754 Base-Backbone interact. energy: -0.340 local terms energy: -223.028328 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -58.614 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: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1023.912142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.912142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.486601 (E_RNA) where: Base-Base interactions energy: -715.844 where: short stacking energy: -304.875 Base-Backbone interact. energy: -0.565 local terms energy: -308.078149 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -68.265 flat angles P-C4'-P energy: -50.545 tors. eta vs tors. theta energy: -81.935 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1009.806166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.806166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.905218 (E_RNA) where: Base-Base interactions energy: -705.136 where: short stacking energy: -293.743 Base-Backbone interact. energy: -0.798 local terms energy: -305.970416 where: bonds (distance) C4'-P energy: -55.675 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -80.544 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -997.507661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.507661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.696390 (E_RNA) where: Base-Base interactions energy: -681.701 where: short stacking energy: -288.755 Base-Backbone interact. energy: -0.111 local terms energy: -315.884976 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -46.336 tors. eta vs tors. theta energy: -85.619 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -960.232483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.232483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.677978 (E_RNA) where: Base-Base interactions energy: -658.580 where: short stacking energy: -285.916 Base-Backbone interact. energy: -0.386 local terms energy: -301.712659 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -64.854 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -89.614 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: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -918.756667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.756667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.177199 (E_RNA) where: Base-Base interactions energy: -637.792 where: short stacking energy: -267.875 Base-Backbone interact. energy: -0.361 local terms energy: -281.024161 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -74.346 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -883.904800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.904800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.280034 (E_RNA) where: Base-Base interactions energy: -609.005 where: short stacking energy: -256.757 Base-Backbone interact. energy: -0.165 local terms energy: -278.109770 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -59.792 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -76.815 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -782.427057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.427057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.795543 (E_RNA) where: Base-Base interactions energy: -517.460 where: short stacking energy: -240.866 Base-Backbone interact. energy: -0.479 local terms energy: -265.856778 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -71.540 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: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -729.496564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.496564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.723208 (E_RNA) where: Base-Base interactions energy: -485.737 where: short stacking energy: -205.175 Base-Backbone interact. energy: 0.903 local terms energy: -246.888721 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -59.384 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -707.953690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.953690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.137833 (E_RNA) where: Base-Base interactions energy: -483.955 where: short stacking energy: -208.872 Base-Backbone interact. energy: 2.665 local terms energy: -227.848256 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -56.308 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: 388 Temperature: 1.350000 Total energy: -675.728322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.728322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.971010 (E_RNA) where: Base-Base interactions energy: -477.067 where: short stacking energy: -197.974 Base-Backbone interact. energy: -0.029 local terms energy: -199.874325 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -51.832 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1036.695479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.695479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.836311 (E_RNA) where: Base-Base interactions energy: -719.875 where: short stacking energy: -307.513 Base-Backbone interact. energy: -1.127 local terms energy: -315.833931 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -46.494 tors. eta vs tors. theta energy: -88.977 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1010.909488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.909488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.176341 (E_RNA) where: Base-Base interactions energy: -709.537 where: short stacking energy: -301.059 Base-Backbone interact. energy: -1.952 local terms energy: -299.686564 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -69.360 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -84.323 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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1002.049387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.049387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.510440 (E_RNA) where: Base-Base interactions energy: -686.109 where: short stacking energy: -281.624 Base-Backbone interact. energy: -0.358 local terms energy: -317.043211 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -68.675 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -88.213 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -942.230688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.230688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.256186 (E_RNA) where: Base-Base interactions energy: -667.590 where: short stacking energy: -275.641 Base-Backbone interact. energy: -1.154 local terms energy: -274.512041 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -86.154 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -943.783190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.783190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.128313 (E_RNA) where: Base-Base interactions energy: -668.491 where: short stacking energy: -276.067 Base-Backbone interact. energy: 1.954 local terms energy: -277.591372 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -80.187 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -901.158109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.158109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.817789 (E_RNA) where: Base-Base interactions energy: -618.466 where: short stacking energy: -249.343 Base-Backbone interact. energy: 0.113 local terms energy: -284.464754 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -71.121 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -804.085056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.085056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.930768 (E_RNA) where: Base-Base interactions energy: -547.251 where: short stacking energy: -237.000 Base-Backbone interact. energy: -0.702 local terms energy: -256.977561 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -63.104 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -750.596215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.596215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.209197 (E_RNA) where: Base-Base interactions energy: -511.127 where: short stacking energy: -232.490 Base-Backbone interact. energy: -0.421 local terms energy: -239.660350 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -63.495 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -689.510636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.510636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.244207 (E_RNA) where: Base-Base interactions energy: -458.449 where: short stacking energy: -187.661 Base-Backbone interact. energy: -1.725 local terms energy: -236.070487 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -675.306571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.306571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.098386 (E_RNA) where: Base-Base interactions energy: -446.671 where: short stacking energy: -198.958 Base-Backbone interact. energy: -1.362 local terms energy: -229.065283 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -55.259 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1030.265491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.265491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.490063 (E_RNA) where: Base-Base interactions energy: -711.095 where: short stacking energy: -313.191 Base-Backbone interact. energy: 0.591 local terms energy: -319.986119 where: bonds (distance) C4'-P energy: -60.717 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -64.550 flat angles P-C4'-P energy: -49.846 tors. eta vs tors. theta energy: -90.407 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1015.215518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.215518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.407993 (E_RNA) where: Base-Base interactions energy: -706.288 where: short stacking energy: -305.879 Base-Backbone interact. energy: -1.830 local terms energy: -307.290596 where: bonds (distance) C4'-P energy: -52.594 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -71.321 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -82.048 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -977.826863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.826863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.557145 (E_RNA) where: Base-Base interactions energy: -694.748 where: short stacking energy: -284.198 Base-Backbone interact. energy: 1.193 local terms energy: -286.002152 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -85.582 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -965.279997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.279997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.649418 (E_RNA) where: Base-Base interactions energy: -674.552 where: short stacking energy: -282.657 Base-Backbone interact. energy: -1.748 local terms energy: -289.349672 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -83.122 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: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -883.844844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.844844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.599844 (E_RNA) where: Base-Base interactions energy: -631.579 where: short stacking energy: -256.321 Base-Backbone interact. energy: -0.028 local terms energy: -254.992885 where: bonds (distance) C4'-P energy: -59.960 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -908.282471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.282471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.777251 (E_RNA) where: Base-Base interactions energy: -622.725 where: short stacking energy: -256.558 Base-Backbone interact. energy: -1.067 local terms energy: -285.985762 where: bonds (distance) C4'-P energy: -58.616 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -76.560 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -813.261362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.261362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.170106 (E_RNA) where: Base-Base interactions energy: -551.423 where: short stacking energy: -247.684 Base-Backbone interact. energy: -0.783 local terms energy: -261.963735 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -735.233572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.233572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.760247 (E_RNA) where: Base-Base interactions energy: -507.798 where: short stacking energy: -219.278 Base-Backbone interact. energy: -1.536 local terms energy: -226.426114 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -720.015693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.015693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.152206 (E_RNA) where: Base-Base interactions energy: -481.021 where: short stacking energy: -216.639 Base-Backbone interact. energy: -1.224 local terms energy: -242.907211 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 5.137 (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: 390 Temperature: 1.350000 Total energy: -690.554483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.554483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.610667 (E_RNA) where: Base-Base interactions energy: -449.252 where: short stacking energy: -207.872 Base-Backbone interact. energy: -0.587 local terms energy: -242.771726 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: 2.056 (S_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: 391 Temperature: 0.900000 Total energy: -1024.248363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.248363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.406868 (E_RNA) where: Base-Base interactions energy: -711.484 where: short stacking energy: -324.961 Base-Backbone interact. energy: -1.532 local terms energy: -311.390730 where: bonds (distance) C4'-P energy: -57.412 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -87.225 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1008.889492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.889492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.055495 (E_RNA) where: Base-Base interactions energy: -712.366 where: short stacking energy: -299.059 Base-Backbone interact. energy: -2.230 local terms energy: -294.460007 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -90.159 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -981.027422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.027422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.018750 (E_RNA) where: Base-Base interactions energy: -694.274 where: short stacking energy: -278.693 Base-Backbone interact. energy: -0.543 local terms energy: -288.202002 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -59.463 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -82.360 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -980.672162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.672162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.187910 (E_RNA) where: Base-Base interactions energy: -675.419 where: short stacking energy: -283.630 Base-Backbone interact. energy: -1.927 local terms energy: -303.841905 where: bonds (distance) C4'-P energy: -60.163 bonds (distance) P-C4' energy: -56.660 flat angles C4'-P-C4' energy: -63.212 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -87.461 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -921.646310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.646310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.733480 (E_RNA) where: Base-Base interactions energy: -637.870 where: short stacking energy: -270.703 Base-Backbone interact. energy: -0.923 local terms energy: -283.939868 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -80.828 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: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -927.665802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.665802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.307295 (E_RNA) where: Base-Base interactions energy: -650.792 where: short stacking energy: -277.788 Base-Backbone interact. energy: -1.791 local terms energy: -277.723941 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -81.948 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -789.249873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.249873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.708360 (E_RNA) where: Base-Base interactions energy: -539.443 where: short stacking energy: -232.225 Base-Backbone interact. energy: -2.215 local terms energy: -248.050200 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -65.646 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -725.640990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.640990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.287711 (E_RNA) where: Base-Base interactions energy: -483.521 where: short stacking energy: -214.154 Base-Backbone interact. energy: -0.929 local terms energy: -242.837772 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -59.921 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -56.553 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: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -703.918791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.918791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.257192 (E_RNA) where: Base-Base interactions energy: -487.700 where: short stacking energy: -215.086 Base-Backbone interact. energy: 2.776 local terms energy: -221.332791 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 2.338 (S_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: 391 Temperature: 1.350000 Total energy: -676.478476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.478476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.069360 (E_RNA) where: Base-Base interactions energy: -447.911 where: short stacking energy: -193.255 Base-Backbone interact. energy: -0.872 local terms energy: -230.286682 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1031.969698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.969698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.158287 (E_RNA) where: Base-Base interactions energy: -720.221 where: short stacking energy: -315.965 Base-Backbone interact. energy: 0.107 local terms energy: -312.044603 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -64.559 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -93.033 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1009.093938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.093938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.397577 (E_RNA) where: Base-Base interactions energy: -696.816 where: short stacking energy: -295.490 Base-Backbone interact. energy: -1.515 local terms energy: -311.066379 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -66.174 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -84.276 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: 392 Temperature: 1.000000 Total energy: -992.364302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.364302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.101429 (E_RNA) where: Base-Base interactions energy: -698.471 where: short stacking energy: -293.563 Base-Backbone interact. energy: -0.148 local terms energy: -294.483034 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -87.200 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -966.564550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.564550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.603130 (E_RNA) where: Base-Base interactions energy: -673.898 where: short stacking energy: -270.499 Base-Backbone interact. energy: -0.985 local terms energy: -293.719842 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -51.085 tors. eta vs tors. theta energy: -82.454 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -895.519669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.519669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.529364 (E_RNA) where: Base-Base interactions energy: -627.808 where: short stacking energy: -263.666 Base-Backbone interact. energy: 1.317 local terms energy: -271.038345 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -70.596 Dist. restrs. and SS energy: 2.010 (S_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: 392 Temperature: 1.150000 Total energy: -897.443057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.443057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.329716 (E_RNA) where: Base-Base interactions energy: -617.003 where: short stacking energy: -245.919 Base-Backbone interact. energy: -1.114 local terms energy: -281.212922 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -81.821 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -782.297235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.297235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.276008 (E_RNA) where: Base-Base interactions energy: -522.373 where: short stacking energy: -221.708 Base-Backbone interact. energy: -0.184 local terms energy: -260.719500 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -737.204456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.204456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.875065 (E_RNA) where: Base-Base interactions energy: -478.008 where: short stacking energy: -203.625 Base-Backbone interact. energy: -1.512 local terms energy: -260.355318 where: bonds (distance) C4'-P energy: -60.444 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 2.671 (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: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -711.467817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.467817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.729869 (E_RNA) where: Base-Base interactions energy: -480.318 where: short stacking energy: -205.404 Base-Backbone interact. energy: 0.095 local terms energy: -233.506643 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -55.025 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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -685.380417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.380417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.984436 (E_RNA) where: Base-Base interactions energy: -462.491 where: short stacking energy: -197.275 Base-Backbone interact. energy: -1.457 local terms energy: -227.035838 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1024.157874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.157874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.755503 (E_RNA) where: Base-Base interactions energy: -710.466 where: short stacking energy: -311.019 Base-Backbone interact. energy: -1.768 local terms energy: -313.522059 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -51.021 tors. eta vs tors. theta energy: -89.772 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1039.793838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.793838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.300185 (E_RNA) where: Base-Base interactions energy: -719.677 where: short stacking energy: -318.481 Base-Backbone interact. energy: -0.921 local terms energy: -319.702228 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -69.934 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -94.566 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: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -987.777273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.777273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.328686 (E_RNA) where: Base-Base interactions energy: -686.257 where: short stacking energy: -293.655 Base-Backbone interact. energy: -1.146 local terms energy: -300.926096 where: bonds (distance) C4'-P energy: -56.426 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -83.605 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: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -949.943555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.943555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.392087 (E_RNA) where: Base-Base interactions energy: -669.547 where: short stacking energy: -283.564 Base-Backbone interact. energy: -1.490 local terms energy: -281.355728 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -954.922709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.922709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.876175 (E_RNA) where: Base-Base interactions energy: -669.132 where: short stacking energy: -278.904 Base-Backbone interact. energy: -0.428 local terms energy: -287.315374 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -898.671883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.671883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.408598 (E_RNA) where: Base-Base interactions energy: -636.033 where: short stacking energy: -276.945 Base-Backbone interact. energy: -1.248 local terms energy: -263.127146 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -76.864 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -833.535035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.535035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.846694 (E_RNA) where: Base-Base interactions energy: -583.912 where: short stacking energy: -231.519 Base-Backbone interact. energy: -2.064 local terms energy: -247.870525 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -61.980 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: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -789.625859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.625859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.643859 (E_RNA) where: Base-Base interactions energy: -534.114 where: short stacking energy: -235.524 Base-Backbone interact. energy: -1.514 local terms energy: -255.015978 where: bonds (distance) C4'-P energy: -58.293 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -61.331 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -716.106926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.106926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.297150 (E_RNA) where: Base-Base interactions energy: -481.258 where: short stacking energy: -179.070 Base-Backbone interact. energy: 0.128 local terms energy: -237.166954 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -677.900983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.900983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.381575 (E_RNA) where: Base-Base interactions energy: -441.710 where: short stacking energy: -186.543 Base-Backbone interact. energy: -2.302 local terms energy: -235.369124 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1036.625002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.625002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.850111 (E_RNA) where: Base-Base interactions energy: -698.318 where: short stacking energy: -306.294 Base-Backbone interact. energy: -2.169 local terms energy: -336.362810 where: bonds (distance) C4'-P energy: -65.916 bonds (distance) P-C4' energy: -64.793 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -48.917 tors. eta vs tors. theta energy: -91.510 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1038.489956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.489956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.052441 (E_RNA) where: Base-Base interactions energy: -719.245 where: short stacking energy: -325.095 Base-Backbone interact. energy: -2.195 local terms energy: -317.612440 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -63.198 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -92.723 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: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -994.489908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.489908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.860709 (E_RNA) where: Base-Base interactions energy: -687.178 where: short stacking energy: -298.069 Base-Backbone interact. energy: -0.313 local terms energy: -307.369840 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -49.823 tors. eta vs tors. theta energy: -83.632 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -926.302769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.302769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.361019 (E_RNA) where: Base-Base interactions energy: -658.603 where: short stacking energy: -267.763 Base-Backbone interact. energy: -0.062 local terms energy: -270.695923 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -75.234 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -968.852238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.852238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.672813 (E_RNA) where: Base-Base interactions energy: -680.769 where: short stacking energy: -283.676 Base-Backbone interact. energy: 0.311 local terms energy: -291.214177 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -83.745 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -932.615992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.615992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.047027 (E_RNA) where: Base-Base interactions energy: -655.401 where: short stacking energy: -276.891 Base-Backbone interact. energy: -0.129 local terms energy: -279.517324 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -84.834 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -849.573858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.573858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.563178 (E_RNA) where: Base-Base interactions energy: -582.341 where: short stacking energy: -262.864 Base-Backbone interact. energy: -0.761 local terms energy: -267.461085 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -61.357 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -69.929 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -743.221953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.221953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.521385 (E_RNA) where: Base-Base interactions energy: -513.595 where: short stacking energy: -204.807 Base-Backbone interact. energy: 0.606 local terms energy: -231.533342 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -742.927848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.927848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.391953 (E_RNA) where: Base-Base interactions energy: -494.210 where: short stacking energy: -209.023 Base-Backbone interact. energy: 1.056 local terms energy: -250.238004 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -60.928 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: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -693.723294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.723294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.267214 (E_RNA) where: Base-Base interactions energy: -483.168 where: short stacking energy: -193.912 Base-Backbone interact. energy: 4.201 local terms energy: -219.300819 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1034.075562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.075562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.460364 (E_RNA) where: Base-Base interactions energy: -721.537 where: short stacking energy: -306.525 Base-Backbone interact. energy: -0.373 local terms energy: -312.550466 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -64.968 flat angles P-C4'-P energy: -46.433 tors. eta vs tors. theta energy: -94.227 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: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1015.233576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.233576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.554418 (E_RNA) where: Base-Base interactions energy: -711.892 where: short stacking energy: -309.444 Base-Backbone interact. energy: -0.647 local terms energy: -303.014979 where: bonds (distance) C4'-P energy: -60.452 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -80.624 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: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -985.240173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.240173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.539458 (E_RNA) where: Base-Base interactions energy: -693.156 where: short stacking energy: -301.877 Base-Backbone interact. energy: -0.415 local terms energy: -291.967637 where: bonds (distance) C4'-P energy: -61.503 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -80.391 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -998.565144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.565144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.145941 (E_RNA) where: Base-Base interactions energy: -704.313 where: short stacking energy: -313.374 Base-Backbone interact. energy: -1.056 local terms energy: -294.776577 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -69.169 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -90.419 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -919.957286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.957286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.960938 (E_RNA) where: Base-Base interactions energy: -655.588 where: short stacking energy: -264.367 Base-Backbone interact. energy: -0.367 local terms energy: -267.005712 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -69.175 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -927.642546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.642546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.188490 (E_RNA) where: Base-Base interactions energy: -659.657 where: short stacking energy: -273.961 Base-Backbone interact. energy: -0.741 local terms energy: -267.790108 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -78.807 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: 395 Temperature: 1.200000 Total energy: -867.001093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.001093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.153928 (E_RNA) where: Base-Base interactions energy: -602.028 where: short stacking energy: -261.769 Base-Backbone interact. energy: -0.266 local terms energy: -264.859689 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -62.226 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -72.411 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -784.504995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.504995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.953355 (E_RNA) where: Base-Base interactions energy: -548.129 where: short stacking energy: -246.887 Base-Backbone interact. energy: -0.114 local terms energy: -236.709737 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -67.798 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: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -701.802920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.802920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.444113 (E_RNA) where: Base-Base interactions energy: -473.614 where: short stacking energy: -208.223 Base-Backbone interact. energy: -0.582 local terms energy: -228.247770 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -51.495 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: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -671.335612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.335612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.740544 (E_RNA) where: Base-Base interactions energy: -466.414 where: short stacking energy: -202.107 Base-Backbone interact. energy: 0.146 local terms energy: -210.472579 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 5.405 (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: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1018.738007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.738007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.933602 (E_RNA) where: Base-Base interactions energy: -702.877 where: short stacking energy: -303.960 Base-Backbone interact. energy: -0.271 local terms energy: -315.785239 where: bonds (distance) C4'-P energy: -66.468 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -64.910 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -91.002 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1012.351605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.351605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.518306 (E_RNA) where: Base-Base interactions energy: -704.268 where: short stacking energy: -297.399 Base-Backbone interact. energy: -2.196 local terms energy: -306.054088 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -86.906 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -997.786197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.786197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.591702 (E_RNA) where: Base-Base interactions energy: -701.183 where: short stacking energy: -312.373 Base-Backbone interact. energy: -1.398 local terms energy: -297.011322 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -88.527 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -973.869643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.869643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.151591 (E_RNA) where: Base-Base interactions energy: -682.926 where: short stacking energy: -283.085 Base-Backbone interact. energy: -1.004 local terms energy: -290.221058 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -80.364 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -911.305593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.305593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.880342 (E_RNA) where: Base-Base interactions energy: -630.402 where: short stacking energy: -273.375 Base-Backbone interact. energy: -0.763 local terms energy: -280.714744 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -74.271 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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -908.827788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.827788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.475640 (E_RNA) where: Base-Base interactions energy: -647.601 where: short stacking energy: -267.347 Base-Backbone interact. energy: -1.343 local terms energy: -265.531849 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -77.716 Dist. restrs. and SS energy: 5.648 (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: 396 Temperature: 1.200000 Total energy: -816.646616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.646616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.220783 (E_RNA) where: Base-Base interactions energy: -546.998 where: short stacking energy: -232.422 Base-Backbone interact. energy: -1.661 local terms energy: -268.561638 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -64.033 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -68.714 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: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -817.983281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.983281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.236002 (E_RNA) where: Base-Base interactions energy: -557.780 where: short stacking energy: -230.964 Base-Backbone interact. energy: -2.332 local terms energy: -260.123776 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -67.783 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -704.696078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.696078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.876869 (E_RNA) where: Base-Base interactions energy: -471.450 where: short stacking energy: -202.449 Base-Backbone interact. energy: -0.464 local terms energy: -234.963175 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -703.355794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.355794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.984053 (E_RNA) where: Base-Base interactions energy: -458.818 where: short stacking energy: -192.618 Base-Backbone interact. energy: 2.731 local terms energy: -247.897522 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -59.346 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1017.678019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.678019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.860376 (E_RNA) where: Base-Base interactions energy: -703.144 where: short stacking energy: -311.251 Base-Backbone interact. energy: -0.689 local terms energy: -314.026995 where: bonds (distance) C4'-P energy: -61.059 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -86.567 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1018.798420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.798420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.220590 (E_RNA) where: Base-Base interactions energy: -720.712 where: short stacking energy: -303.857 Base-Backbone interact. energy: -0.225 local terms energy: -299.283443 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -63.630 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -89.190 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -997.849714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.849714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.143403 (E_RNA) where: Base-Base interactions energy: -675.931 where: short stacking energy: -301.755 Base-Backbone interact. energy: 0.089 local terms energy: -322.301466 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -64.111 flat angles C4'-P-C4' energy: -66.042 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -90.204 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -965.990041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.990041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.276796 (E_RNA) where: Base-Base interactions energy: -670.229 where: short stacking energy: -295.079 Base-Backbone interact. energy: -1.080 local terms energy: -294.967357 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -64.990 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -86.677 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -940.081712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.081712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.676614 (E_RNA) where: Base-Base interactions energy: -655.063 where: short stacking energy: -289.385 Base-Backbone interact. energy: 0.819 local terms energy: -286.432876 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -82.206 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -900.520965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.520965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.099720 (E_RNA) where: Base-Base interactions energy: -623.149 where: short stacking energy: -253.867 Base-Backbone interact. energy: -1.106 local terms energy: -280.845042 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -77.659 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -828.721415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.721415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.334370 (E_RNA) where: Base-Base interactions energy: -565.395 where: short stacking energy: -253.084 Base-Backbone interact. energy: -1.554 local terms energy: -262.384856 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -71.053 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: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -840.844250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.844250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.432104 (E_RNA) where: Base-Base interactions energy: -584.463 where: short stacking energy: -240.849 Base-Backbone interact. energy: 0.149 local terms energy: -257.118538 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -75.309 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -697.811552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.811552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.494172 (E_RNA) where: Base-Base interactions energy: -465.720 where: short stacking energy: -189.957 Base-Backbone interact. energy: -1.949 local terms energy: -232.825363 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 2.683 (S_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: 397 Temperature: 1.350000 Total energy: -675.444319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.444319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.581707 (E_RNA) where: Base-Base interactions energy: -458.564 where: short stacking energy: -175.166 Base-Backbone interact. energy: 0.700 local terms energy: -218.717255 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -44.013 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: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1036.225491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.225491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.888861 (E_RNA) where: Base-Base interactions energy: -734.078 where: short stacking energy: -297.878 Base-Backbone interact. energy: 0.428 local terms energy: -304.239086 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -68.267 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -84.443 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1020.310116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.310116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.996367 (E_RNA) where: Base-Base interactions energy: -689.090 where: short stacking energy: -326.263 Base-Backbone interact. energy: -2.980 local terms energy: -328.926653 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -69.702 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -94.031 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -975.492940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.492940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.088121 (E_RNA) where: Base-Base interactions energy: -675.025 where: short stacking energy: -298.846 Base-Backbone interact. energy: -1.761 local terms energy: -301.302372 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -86.705 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -986.619707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.619707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.743375 (E_RNA) where: Base-Base interactions energy: -687.522 where: short stacking energy: -299.076 Base-Backbone interact. energy: -1.810 local terms energy: -297.410911 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -59.751 flat angles P-C4'-P energy: -51.145 tors. eta vs tors. theta energy: -84.077 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -953.001542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.001542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.243685 (E_RNA) where: Base-Base interactions energy: -671.524 where: short stacking energy: -288.626 Base-Backbone interact. energy: 1.227 local terms energy: -282.946763 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -61.243 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -88.647 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -893.874635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.874635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.323839 (E_RNA) where: Base-Base interactions energy: -637.476 where: short stacking energy: -258.953 Base-Backbone interact. energy: -1.181 local terms energy: -259.666929 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -862.628883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.628883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.418818 (E_RNA) where: Base-Base interactions energy: -608.926 where: short stacking energy: -258.968 Base-Backbone interact. energy: -1.022 local terms energy: -255.470376 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -69.315 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -775.933459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.933459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.163599 (E_RNA) where: Base-Base interactions energy: -521.741 where: short stacking energy: -227.414 Base-Backbone interact. energy: -0.384 local terms energy: -255.038165 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -62.233 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -711.491246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.491246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.543927 (E_RNA) where: Base-Base interactions energy: -481.692 where: short stacking energy: -202.810 Base-Backbone interact. energy: -2.295 local terms energy: -232.556860 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -654.819911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.819911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.959300 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -188.900 Base-Backbone interact. energy: -0.754 local terms energy: -216.778557 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -46.761 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: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1054.374968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.374968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.496665 (E_RNA) where: Base-Base interactions energy: -727.121 where: short stacking energy: -303.564 Base-Backbone interact. energy: -1.435 local terms energy: -327.940203 where: bonds (distance) C4'-P energy: -62.471 bonds (distance) P-C4' energy: -57.190 flat angles C4'-P-C4' energy: -71.618 flat angles P-C4'-P energy: -49.299 tors. eta vs tors. theta energy: -87.362 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -981.569595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.569595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.189485 (E_RNA) where: Base-Base interactions energy: -672.409 where: short stacking energy: -290.153 Base-Backbone interact. energy: -1.043 local terms energy: -309.737757 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -64.174 flat angles C4'-P-C4' energy: -62.902 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -86.617 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -978.857071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.857071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.541239 (E_RNA) where: Base-Base interactions energy: -659.080 where: short stacking energy: -294.969 Base-Backbone interact. energy: 1.080 local terms energy: -321.541126 where: bonds (distance) C4'-P energy: -64.426 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -86.240 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: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -978.039750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.039750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.438766 (E_RNA) where: Base-Base interactions energy: -688.031 where: short stacking energy: -306.200 Base-Backbone interact. energy: 1.389 local terms energy: -291.796697 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -64.368 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -85.877 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -949.109874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.109874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.443284 (E_RNA) where: Base-Base interactions energy: -669.255 where: short stacking energy: -283.631 Base-Backbone interact. energy: 0.509 local terms energy: -280.697329 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -89.559 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: 399 Temperature: 1.150000 Total energy: -817.900983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.900983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.680592 (E_RNA) where: Base-Base interactions energy: -569.603 where: short stacking energy: -229.907 Base-Backbone interact. energy: -0.723 local terms energy: -249.355065 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -64.742 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -58.186 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -853.543776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.543776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.629878 (E_RNA) where: Base-Base interactions energy: -606.075 where: short stacking energy: -255.459 Base-Backbone interact. energy: 0.426 local terms energy: -250.980634 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -69.848 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -777.233450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.233450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.372763 (E_RNA) where: Base-Base interactions energy: -530.386 where: short stacking energy: -234.453 Base-Backbone interact. energy: -0.833 local terms energy: -248.153574 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -62.387 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -755.505300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.505300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.316505 (E_RNA) where: Base-Base interactions energy: -533.105 where: short stacking energy: -216.954 Base-Backbone interact. energy: -0.062 local terms energy: -225.149331 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -667.102207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.102207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.721520 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -190.962 Base-Backbone interact. energy: -0.641 local terms energy: -231.837035 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1017.893728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.893728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.304944 (E_RNA) where: Base-Base interactions energy: -719.971 where: short stacking energy: -300.500 Base-Backbone interact. energy: -0.891 local terms energy: -299.443139 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -83.410 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -988.696542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.696542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.523226 (E_RNA) where: Base-Base interactions energy: -689.868 where: short stacking energy: -288.758 Base-Backbone interact. energy: -0.747 local terms energy: -299.908416 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -82.489 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -989.359117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.359117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.549662 (E_RNA) where: Base-Base interactions energy: -686.627 where: short stacking energy: -291.501 Base-Backbone interact. energy: -2.039 local terms energy: -300.883105 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -65.327 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -88.125 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -956.689107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.689107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.188560 (E_RNA) where: Base-Base interactions energy: -661.159 where: short stacking energy: -285.228 Base-Backbone interact. energy: -0.397 local terms energy: -295.633098 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -86.264 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: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -946.283100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.283100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.491742 (E_RNA) where: Base-Base interactions energy: -651.401 where: short stacking energy: -268.743 Base-Backbone interact. energy: -2.144 local terms energy: -292.947265 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -77.091 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -872.606277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.606277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.931654 (E_RNA) where: Base-Base interactions energy: -618.284 where: short stacking energy: -246.232 Base-Backbone interact. energy: -0.357 local terms energy: -254.291006 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -66.190 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -63.158 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -881.625072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.625072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.014831 (E_RNA) where: Base-Base interactions energy: -626.436 where: short stacking energy: -262.550 Base-Backbone interact. energy: 2.950 local terms energy: -260.528908 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -73.239 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -768.973652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.973652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.384658 (E_RNA) where: Base-Base interactions energy: -515.588 where: short stacking energy: -229.244 Base-Backbone interact. energy: -1.043 local terms energy: -253.753471 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -63.074 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: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -696.984246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.984246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.602308 (E_RNA) where: Base-Base interactions energy: -488.098 where: short stacking energy: -196.121 Base-Backbone interact. energy: -2.557 local terms energy: -208.947088 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -695.462010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.462010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.228439 (E_RNA) where: Base-Base interactions energy: -469.372 where: short stacking energy: -196.802 Base-Backbone interact. energy: -1.155 local terms energy: -225.701628 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -46.980 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: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1033.521304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.521304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.074460 (E_RNA) where: Base-Base interactions energy: -731.185 where: short stacking energy: -301.184 Base-Backbone interact. energy: -1.735 local terms energy: -302.154712 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -57.542 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -85.385 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1021.394767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.394767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.392458 (E_RNA) where: Base-Base interactions energy: -710.205 where: short stacking energy: -305.532 Base-Backbone interact. energy: -1.876 local terms energy: -310.310861 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -89.262 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -990.781857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.781857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.179401 (E_RNA) where: Base-Base interactions energy: -685.323 where: short stacking energy: -300.592 Base-Backbone interact. energy: -0.295 local terms energy: -305.561649 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -91.739 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -975.091092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.091092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.344392 (E_RNA) where: Base-Base interactions energy: -689.382 where: short stacking energy: -293.855 Base-Backbone interact. energy: -0.437 local terms energy: -285.525272 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -63.779 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -86.963 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -943.166744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.166744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.541968 (E_RNA) where: Base-Base interactions energy: -670.034 where: short stacking energy: -287.896 Base-Backbone interact. energy: -1.704 local terms energy: -271.803932 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -87.273 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: 401 Temperature: 1.150000 Total energy: -905.570006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.570006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.337048 (E_RNA) where: Base-Base interactions energy: -649.528 where: short stacking energy: -276.185 Base-Backbone interact. energy: -0.954 local terms energy: -256.855355 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -82.830 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -855.268229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.268229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.155956 (E_RNA) where: Base-Base interactions energy: -594.398 where: short stacking energy: -232.929 Base-Backbone interact. energy: -1.699 local terms energy: -260.058922 where: bonds (distance) C4'-P energy: -53.419 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -72.402 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -781.347562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.347562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.953789 (E_RNA) where: Base-Base interactions energy: -532.399 where: short stacking energy: -240.391 Base-Backbone interact. energy: -0.557 local terms energy: -248.998248 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -69.815 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: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -699.046528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.046528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.378086 (E_RNA) where: Base-Base interactions energy: -473.370 where: short stacking energy: -202.034 Base-Backbone interact. energy: -0.914 local terms energy: -227.093935 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 2.332 (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: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -674.282689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.282689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.651261 (E_RNA) where: Base-Base interactions energy: -478.167 where: short stacking energy: -201.882 Base-Backbone interact. energy: -0.103 local terms energy: -196.380879 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1052.605495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.605495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.253552 (E_RNA) where: Base-Base interactions energy: -715.051 where: short stacking energy: -319.985 Base-Backbone interact. energy: -2.288 local terms energy: -335.914134 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -63.602 flat angles C4'-P-C4' energy: -66.504 flat angles P-C4'-P energy: -43.547 tors. eta vs tors. theta energy: -96.093 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1010.808603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.808603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.013200 (E_RNA) where: Base-Base interactions energy: -705.106 where: short stacking energy: -287.253 Base-Backbone interact. energy: -0.305 local terms energy: -306.601264 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -59.975 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -89.006 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -998.521668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.521668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.856270 (E_RNA) where: Base-Base interactions energy: -682.650 where: short stacking energy: -307.093 Base-Backbone interact. energy: -0.206 local terms energy: -316.000418 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -48.652 tors. eta vs tors. theta energy: -88.527 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -971.966579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.966579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.174919 (E_RNA) where: Base-Base interactions energy: -676.839 where: short stacking energy: -300.855 Base-Backbone interact. energy: -0.670 local terms energy: -294.666367 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -58.373 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -86.722 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -934.476382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.476382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.383756 (E_RNA) where: Base-Base interactions energy: -641.830 where: short stacking energy: -271.421 Base-Backbone interact. energy: 0.904 local terms energy: -295.457466 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -64.541 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -82.172 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -919.349644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.349644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.729949 (E_RNA) where: Base-Base interactions energy: -655.191 where: short stacking energy: -286.808 Base-Backbone interact. energy: -0.459 local terms energy: -264.079693 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -58.477 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -78.716 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -858.770713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.770713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.010890 (E_RNA) where: Base-Base interactions energy: -605.759 where: short stacking energy: -254.098 Base-Backbone interact. energy: 2.883 local terms energy: -256.134813 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -68.821 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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -789.245908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.245908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.571256 (E_RNA) where: Base-Base interactions energy: -539.043 where: short stacking energy: -232.089 Base-Backbone interact. energy: -1.688 local terms energy: -248.840968 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -57.604 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: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -666.100880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.100880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.190784 (E_RNA) where: Base-Base interactions energy: -442.774 where: short stacking energy: -179.728 Base-Backbone interact. energy: 5.386 local terms energy: -229.802666 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -44.354 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: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -672.634771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.634771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.386152 (E_RNA) where: Base-Base interactions energy: -456.384 where: short stacking energy: -181.025 Base-Backbone interact. energy: 4.406 local terms energy: -221.407792 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1043.107337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.107337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.223805 (E_RNA) where: Base-Base interactions energy: -729.763 where: short stacking energy: -317.420 Base-Backbone interact. energy: -3.507 local terms energy: -309.953900 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -89.622 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1019.241953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.241953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.364108 (E_RNA) where: Base-Base interactions energy: -717.719 where: short stacking energy: -293.465 Base-Backbone interact. energy: -0.784 local terms energy: -300.860342 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -66.305 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -79.240 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -995.562350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.562350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.045865 (E_RNA) where: Base-Base interactions energy: -713.070 where: short stacking energy: -292.606 Base-Backbone interact. energy: 2.317 local terms energy: -287.293125 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -75.715 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -969.524730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.524730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.155678 (E_RNA) where: Base-Base interactions energy: -677.015 where: short stacking energy: -293.249 Base-Backbone interact. energy: 1.288 local terms energy: -294.428661 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -87.753 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -968.873754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.873754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.691831 (E_RNA) where: Base-Base interactions energy: -679.714 where: short stacking energy: -298.652 Base-Backbone interact. energy: -0.463 local terms energy: -290.514872 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -63.429 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -89.740 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -915.724323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.724323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.291286 (E_RNA) where: Base-Base interactions energy: -638.615 where: short stacking energy: -274.454 Base-Backbone interact. energy: -0.674 local terms energy: -277.002287 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -82.075 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -857.936215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.936215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.511204 (E_RNA) where: Base-Base interactions energy: -598.491 where: short stacking energy: -245.996 Base-Backbone interact. energy: -0.862 local terms energy: -259.157971 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -57.071 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -803.093209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.093209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.665359 (E_RNA) where: Base-Base interactions energy: -545.827 where: short stacking energy: -226.495 Base-Backbone interact. energy: -0.654 local terms energy: -257.184334 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -65.511 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: 403 Temperature: 1.300000 Total energy: -704.076800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.076800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.652602 (E_RNA) where: Base-Base interactions energy: -475.909 where: short stacking energy: -200.541 Base-Backbone interact. energy: 0.278 local terms energy: -229.021335 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -688.858538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.858538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.250496 (E_RNA) where: Base-Base interactions energy: -478.521 where: short stacking energy: -188.375 Base-Backbone interact. energy: 0.145 local terms energy: -211.874120 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -52.629 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1040.664262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.664262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.446136 (E_RNA) where: Base-Base interactions energy: -725.246 where: short stacking energy: -314.950 Base-Backbone interact. energy: 0.084 local terms energy: -316.284100 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -67.986 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -94.376 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1005.112415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.112415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.483112 (E_RNA) where: Base-Base interactions energy: -696.401 where: short stacking energy: -291.536 Base-Backbone interact. energy: -1.074 local terms energy: -308.007573 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -71.956 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -87.154 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1026.087365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.087365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.914998 (E_RNA) where: Base-Base interactions energy: -719.901 where: short stacking energy: -299.125 Base-Backbone interact. energy: -1.550 local terms energy: -307.463612 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -67.905 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -86.353 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -972.928122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.928122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.532693 (E_RNA) where: Base-Base interactions energy: -676.667 where: short stacking energy: -294.537 Base-Backbone interact. energy: -3.181 local terms energy: -295.684990 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -59.049 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -87.330 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -916.013690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.013690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.490557 (E_RNA) where: Base-Base interactions energy: -636.991 where: short stacking energy: -272.560 Base-Backbone interact. energy: -1.108 local terms energy: -278.392161 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -79.319 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -908.443281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.443281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.683979 (E_RNA) where: Base-Base interactions energy: -628.062 where: short stacking energy: -254.988 Base-Backbone interact. energy: -1.526 local terms energy: -281.095455 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -82.624 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -857.764941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.764941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.315229 (E_RNA) where: Base-Base interactions energy: -604.745 where: short stacking energy: -239.879 Base-Backbone interact. energy: 0.857 local terms energy: -254.426877 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -60.677 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -64.857 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: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -787.245845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.245845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.569677 (E_RNA) where: Base-Base interactions energy: -538.436 where: short stacking energy: -222.012 Base-Backbone interact. energy: -1.481 local terms energy: -248.652629 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -708.828864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.828864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.852850 (E_RNA) where: Base-Base interactions energy: -484.765 where: short stacking energy: -197.066 Base-Backbone interact. energy: -2.957 local terms energy: -224.130457 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 3.024 (S_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: 404 Temperature: 1.350000 Total energy: -686.970884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.970884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.852390 (E_RNA) where: Base-Base interactions energy: -455.937 where: short stacking energy: -190.111 Base-Backbone interact. energy: 1.136 local terms energy: -233.051841 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1033.398863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.398863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.917067 (E_RNA) where: Base-Base interactions energy: -717.347 where: short stacking energy: -324.513 Base-Backbone interact. energy: -4.351 local terms energy: -312.218921 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -62.645 flat angles C4'-P-C4' energy: -63.562 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -91.305 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1023.529735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.529735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.789767 (E_RNA) where: Base-Base interactions energy: -719.810 where: short stacking energy: -309.649 Base-Backbone interact. energy: 0.702 local terms energy: -304.681231 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -88.173 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: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1011.258670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.258670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.466021 (E_RNA) where: Base-Base interactions energy: -696.675 where: short stacking energy: -304.979 Base-Backbone interact. energy: -2.216 local terms energy: -314.575798 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -46.638 tors. eta vs tors. theta energy: -89.776 Dist. restrs. and SS energy: 2.207 (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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -952.981644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.981644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.537344 (E_RNA) where: Base-Base interactions energy: -665.511 where: short stacking energy: -288.870 Base-Backbone interact. energy: -0.186 local terms energy: -288.839991 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -69.884 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -83.241 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -936.042009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.042009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.670415 (E_RNA) where: Base-Base interactions energy: -638.357 where: short stacking energy: -275.122 Base-Backbone interact. energy: -1.478 local terms energy: -296.835470 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -64.780 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -90.194 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -905.357958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.357958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.457959 (E_RNA) where: Base-Base interactions energy: -616.167 where: short stacking energy: -263.262 Base-Backbone interact. energy: 1.588 local terms energy: -292.878856 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -84.618 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -872.879124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.879124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.677070 (E_RNA) where: Base-Base interactions energy: -613.609 where: short stacking energy: -251.103 Base-Backbone interact. energy: -0.707 local terms energy: -259.360338 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -63.930 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -58.790 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -795.910520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.910520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.488632 (E_RNA) where: Base-Base interactions energy: -542.315 where: short stacking energy: -222.181 Base-Backbone interact. energy: -0.599 local terms energy: -255.574802 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -65.511 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -711.924552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.924552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.125390 (E_RNA) where: Base-Base interactions energy: -485.755 where: short stacking energy: -198.800 Base-Backbone interact. energy: 2.468 local terms energy: -229.838289 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -658.011626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.011626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.726371 (E_RNA) where: Base-Base interactions energy: -444.425 where: short stacking energy: -185.291 Base-Backbone interact. energy: -2.142 local terms energy: -215.158966 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1029.694230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.694230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.926465 (E_RNA) where: Base-Base interactions energy: -720.873 where: short stacking energy: -317.879 Base-Backbone interact. energy: -0.754 local terms energy: -308.300309 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -95.112 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: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1005.834848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.834848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.747532 (E_RNA) where: Base-Base interactions energy: -703.566 where: short stacking energy: -312.055 Base-Backbone interact. energy: -0.599 local terms energy: -302.581718 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -89.619 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: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1000.226744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.226744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.970359 (E_RNA) where: Base-Base interactions energy: -706.868 where: short stacking energy: -301.414 Base-Backbone interact. energy: -0.775 local terms energy: -294.327335 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -50.093 tors. eta vs tors. theta energy: -83.109 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -951.503957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.503957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.608094 (E_RNA) where: Base-Base interactions energy: -658.665 where: short stacking energy: -297.812 Base-Backbone interact. energy: -0.179 local terms energy: -294.765043 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -83.127 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -938.160950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.160950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.914259 (E_RNA) where: Base-Base interactions energy: -663.841 where: short stacking energy: -291.140 Base-Backbone interact. energy: -1.354 local terms energy: -273.718426 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -82.431 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -908.810896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.810896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.932776 (E_RNA) where: Base-Base interactions energy: -623.553 where: short stacking energy: -267.266 Base-Backbone interact. energy: 2.702 local terms energy: -292.081736 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -79.426 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -823.110858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.110858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.062697 (E_RNA) where: Base-Base interactions energy: -549.429 where: short stacking energy: -242.781 Base-Backbone interact. energy: -2.836 local terms energy: -273.797310 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -69.038 Dist. restrs. and SS energy: 2.952 (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: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -810.822224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.822224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.418362 (E_RNA) where: Base-Base interactions energy: -568.333 where: short stacking energy: -220.836 Base-Backbone interact. energy: -1.496 local terms energy: -241.590074 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -54.843 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: 406 Temperature: 1.300000 Total energy: -736.445322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.445322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.240741 (E_RNA) where: Base-Base interactions energy: -502.318 where: short stacking energy: -226.041 Base-Backbone interact. energy: -1.191 local terms energy: -233.731993 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -689.887296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.887296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.031392 (E_RNA) where: Base-Base interactions energy: -472.214 where: short stacking energy: -208.000 Base-Backbone interact. energy: -0.763 local terms energy: -219.054450 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -60.778 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1030.815796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.815796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.153813 (E_RNA) where: Base-Base interactions energy: -711.027 where: short stacking energy: -304.983 Base-Backbone interact. energy: -1.439 local terms energy: -318.687115 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -63.991 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -49.145 tors. eta vs tors. theta energy: -91.920 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1024.257608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.257608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.767266 (E_RNA) where: Base-Base interactions energy: -717.086 where: short stacking energy: -293.856 Base-Backbone interact. energy: -1.572 local terms energy: -308.108752 where: bonds (distance) C4'-P energy: -62.218 bonds (distance) P-C4' energy: -58.394 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -84.248 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -983.418664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.418664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.756521 (E_RNA) where: Base-Base interactions energy: -693.702 where: short stacking energy: -303.153 Base-Backbone interact. energy: 0.208 local terms energy: -290.262592 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -69.270 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -81.308 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -955.819612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.819612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.214345 (E_RNA) where: Base-Base interactions energy: -668.241 where: short stacking energy: -290.358 Base-Backbone interact. energy: -0.799 local terms energy: -288.174461 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -58.221 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -84.796 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -952.934228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.934228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.222102 (E_RNA) where: Base-Base interactions energy: -669.610 where: short stacking energy: -275.440 Base-Backbone interact. energy: -1.227 local terms energy: -282.384809 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -66.633 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -81.869 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -914.399530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.399530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.217820 (E_RNA) where: Base-Base interactions energy: -630.061 where: short stacking energy: -264.469 Base-Backbone interact. energy: -1.053 local terms energy: -287.103459 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -83.926 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -827.006148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.006148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.950091 (E_RNA) where: Base-Base interactions energy: -563.146 where: short stacking energy: -240.565 Base-Backbone interact. energy: -0.452 local terms energy: -265.351570 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -69.042 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -750.246352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.246352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.725009 (E_RNA) where: Base-Base interactions energy: -521.812 where: short stacking energy: -201.184 Base-Backbone interact. energy: 0.883 local terms energy: -229.795677 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -63.895 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -41.453 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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -686.115225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.115225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.463674 (E_RNA) where: Base-Base interactions energy: -474.688 where: short stacking energy: -181.656 Base-Backbone interact. energy: -2.587 local terms energy: -209.188779 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -46.449 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: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -704.449630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.449630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.020534 (E_RNA) where: Base-Base interactions energy: -481.840 where: short stacking energy: -194.700 Base-Backbone interact. energy: -1.710 local terms energy: -221.470216 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -46.846 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: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1047.615804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.615804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.403518 (E_RNA) where: Base-Base interactions energy: -736.209 where: short stacking energy: -304.618 Base-Backbone interact. energy: -0.764 local terms energy: -312.429916 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -68.165 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -84.425 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1009.450370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.450370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.737599 (E_RNA) where: Base-Base interactions energy: -694.157 where: short stacking energy: -309.209 Base-Backbone interact. energy: 3.155 local terms energy: -318.735622 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -71.169 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -91.063 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -957.932361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.932361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.684037 (E_RNA) where: Base-Base interactions energy: -668.962 where: short stacking energy: -285.760 Base-Backbone interact. energy: -2.146 local terms energy: -289.575903 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -82.008 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -980.747549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.747549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.321096 (E_RNA) where: Base-Base interactions energy: -676.791 where: short stacking energy: -300.670 Base-Backbone interact. energy: -1.478 local terms energy: -303.051479 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -65.398 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -87.688 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -932.502005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.502005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.758911 (E_RNA) where: Base-Base interactions energy: -662.555 where: short stacking energy: -292.014 Base-Backbone interact. energy: -0.275 local terms energy: -272.928779 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -86.244 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -916.553534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.553534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.065159 (E_RNA) where: Base-Base interactions energy: -651.019 where: short stacking energy: -284.969 Base-Backbone interact. energy: -1.476 local terms energy: -264.570570 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -85.384 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -811.740574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.740574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.928508 (E_RNA) where: Base-Base interactions energy: -565.634 where: short stacking energy: -233.430 Base-Backbone interact. energy: -1.645 local terms energy: -246.650080 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -65.221 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -754.158686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.158686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.508222 (E_RNA) where: Base-Base interactions energy: -508.074 where: short stacking energy: -202.555 Base-Backbone interact. energy: 0.711 local terms energy: -248.145430 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -63.291 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: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -735.626804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.626804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.649548 (E_RNA) where: Base-Base interactions energy: -508.243 where: short stacking energy: -204.559 Base-Backbone interact. energy: -0.534 local terms energy: -229.872472 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -696.615619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.615619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.297317 (E_RNA) where: Base-Base interactions energy: -482.020 where: short stacking energy: -217.696 Base-Backbone interact. energy: -0.003 local terms energy: -215.273969 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -56.110 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: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1048.841837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.841837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.134598 (E_RNA) where: Base-Base interactions energy: -725.192 where: short stacking energy: -307.846 Base-Backbone interact. energy: 2.505 local terms energy: -328.447523 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -54.206 tors. eta vs tors. theta energy: -93.027 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: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1022.103639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.103639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.354722 (E_RNA) where: Base-Base interactions energy: -713.227 where: short stacking energy: -312.990 Base-Backbone interact. energy: -1.383 local terms energy: -307.745200 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -63.306 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -46.913 tors. eta vs tors. theta energy: -83.642 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -961.029878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.029878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.047721 (E_RNA) where: Base-Base interactions energy: -664.077 where: short stacking energy: -287.667 Base-Backbone interact. energy: -0.581 local terms energy: -298.389320 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -44.658 tors. eta vs tors. theta energy: -89.677 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: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -965.198897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.198897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.498262 (E_RNA) where: Base-Base interactions energy: -672.934 where: short stacking energy: -283.956 Base-Backbone interact. energy: -0.508 local terms energy: -293.056115 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -88.256 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -947.325549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.325549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.869283 (E_RNA) where: Base-Base interactions energy: -662.117 where: short stacking energy: -270.929 Base-Backbone interact. energy: -0.480 local terms energy: -285.272286 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -85.780 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: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -917.844214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.844214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.319517 (E_RNA) where: Base-Base interactions energy: -647.605 where: short stacking energy: -269.134 Base-Backbone interact. energy: 1.935 local terms energy: -272.649473 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -69.225 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -792.403378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.403378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.196988 (E_RNA) where: Base-Base interactions energy: -540.398 where: short stacking energy: -211.863 Base-Backbone interact. energy: -0.886 local terms energy: -252.913099 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -55.574 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -730.336170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.336170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.817551 (E_RNA) where: Base-Base interactions energy: -505.665 where: short stacking energy: -193.472 Base-Backbone interact. energy: 1.166 local terms energy: -226.318892 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -42.692 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: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -732.942273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.942273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.944882 (E_RNA) where: Base-Base interactions energy: -498.873 where: short stacking energy: -211.774 Base-Backbone interact. energy: 2.556 local terms energy: -239.627613 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -655.885846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.885846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.343737 (E_RNA) where: Base-Base interactions energy: -447.247 where: short stacking energy: -178.401 Base-Backbone interact. energy: 0.283 local terms energy: -209.379773 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1053.556317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.556317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.793875 (E_RNA) where: Base-Base interactions energy: -719.792 where: short stacking energy: -292.231 Base-Backbone interact. energy: -0.616 local terms energy: -335.386540 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -51.140 tors. eta vs tors. theta energy: -89.713 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1009.679683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.679683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.248600 (E_RNA) where: Base-Base interactions energy: -694.054 where: short stacking energy: -305.880 Base-Backbone interact. energy: -0.196 local terms energy: -315.997862 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -69.780 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -90.084 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: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -964.752712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.752712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.762285 (E_RNA) where: Base-Base interactions energy: -661.871 where: short stacking energy: -275.084 Base-Backbone interact. energy: -1.252 local terms energy: -302.639466 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -64.538 flat angles P-C4'-P energy: -48.114 tors. eta vs tors. theta energy: -81.843 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: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -939.367574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.367574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.573146 (E_RNA) where: Base-Base interactions energy: -658.418 where: short stacking energy: -283.558 Base-Backbone interact. energy: -2.188 local terms energy: -280.967643 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -78.759 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -951.594578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.594578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.094187 (E_RNA) where: Base-Base interactions energy: -647.927 where: short stacking energy: -271.187 Base-Backbone interact. energy: -3.037 local terms energy: -301.130799 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -84.730 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: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -906.224312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.224312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.892905 (E_RNA) where: Base-Base interactions energy: -633.557 where: short stacking energy: -258.943 Base-Backbone interact. energy: -0.420 local terms energy: -272.916342 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -78.583 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -799.485418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.485418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.146550 (E_RNA) where: Base-Base interactions energy: -567.599 where: short stacking energy: -217.001 Base-Backbone interact. energy: 1.115 local terms energy: -235.661885 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -58.638 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -752.343672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.343672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.035541 (E_RNA) where: Base-Base interactions energy: -531.010 where: short stacking energy: -212.763 Base-Backbone interact. energy: -1.390 local terms energy: -220.636025 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -745.134808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.134808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.937715 (E_RNA) where: Base-Base interactions energy: -493.125 where: short stacking energy: -218.278 Base-Backbone interact. energy: 1.902 local terms energy: -256.714804 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -60.600 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -656.755213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.755213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.753324 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -199.414 Base-Backbone interact. energy: -1.782 local terms energy: -223.687398 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1047.165324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.165324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.918174 (E_RNA) where: Base-Base interactions energy: -726.418 where: short stacking energy: -302.476 Base-Backbone interact. energy: -0.406 local terms energy: -322.094074 where: bonds (distance) C4'-P energy: -63.037 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -66.462 flat angles P-C4'-P energy: -49.209 tors. eta vs tors. theta energy: -85.611 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1001.588874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.588874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.248416 (E_RNA) where: Base-Base interactions energy: -692.700 where: short stacking energy: -300.358 Base-Backbone interact. energy: 1.207 local terms energy: -310.755641 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -64.869 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -90.012 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -960.142461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.142461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.360916 (E_RNA) where: Base-Base interactions energy: -674.600 where: short stacking energy: -289.778 Base-Backbone interact. energy: -0.132 local terms energy: -285.629206 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -83.716 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -975.931556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.931556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.192861 (E_RNA) where: Base-Base interactions energy: -695.603 where: short stacking energy: -303.747 Base-Backbone interact. energy: 2.680 local terms energy: -283.270011 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -80.374 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -902.189723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.189723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.414575 (E_RNA) where: Base-Base interactions energy: -622.837 where: short stacking energy: -261.942 Base-Backbone interact. energy: -1.210 local terms energy: -280.367331 where: bonds (distance) C4'-P energy: -59.367 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -76.278 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -903.915277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.915277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.499174 (E_RNA) where: Base-Base interactions energy: -626.566 where: short stacking energy: -276.165 Base-Backbone interact. energy: 0.556 local terms energy: -278.489133 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -79.479 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: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -779.165090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.165090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.280756 (E_RNA) where: Base-Base interactions energy: -551.003 where: short stacking energy: -221.861 Base-Backbone interact. energy: 1.033 local terms energy: -231.309831 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -55.940 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -746.935674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.935674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.192847 (E_RNA) where: Base-Base interactions energy: -505.444 where: short stacking energy: -206.615 Base-Backbone interact. energy: -1.010 local terms energy: -244.739212 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -55.436 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -719.442076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.442076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.682442 (E_RNA) where: Base-Base interactions energy: -503.501 where: short stacking energy: -201.394 Base-Backbone interact. energy: -2.242 local terms energy: -214.939238 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -653.034179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.034179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.318767 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -192.673 Base-Backbone interact. energy: -0.739 local terms energy: -212.901449 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1044.815596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.815596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.988195 (E_RNA) where: Base-Base interactions energy: -725.033 where: short stacking energy: -307.063 Base-Backbone interact. energy: -1.855 local terms energy: -320.100320 where: bonds (distance) C4'-P energy: -61.036 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -88.581 Dist. restrs. and SS energy: 2.173 (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: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1004.470927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.470927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.675940 (E_RNA) where: Base-Base interactions energy: -709.229 where: short stacking energy: -313.148 Base-Backbone interact. energy: -1.439 local terms energy: -294.007547 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -62.012 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -91.553 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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -974.733399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.733399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.546101 (E_RNA) where: Base-Base interactions energy: -677.384 where: short stacking energy: -291.322 Base-Backbone interact. energy: -1.423 local terms energy: -296.738855 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -68.111 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -86.823 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -949.840477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.840477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.403264 (E_RNA) where: Base-Base interactions energy: -665.652 where: short stacking energy: -282.349 Base-Backbone interact. energy: -2.790 local terms energy: -281.961201 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -66.318 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -85.305 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -921.713115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.713115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.804414 (E_RNA) where: Base-Base interactions energy: -656.189 where: short stacking energy: -282.442 Base-Backbone interact. energy: -0.141 local terms energy: -266.474036 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -915.221326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.221326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.845229 (E_RNA) where: Base-Base interactions energy: -651.316 where: short stacking energy: -274.942 Base-Backbone interact. energy: -0.413 local terms energy: -264.117089 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -61.633 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -77.862 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: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -807.073648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.073648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.252288 (E_RNA) where: Base-Base interactions energy: -547.410 where: short stacking energy: -223.169 Base-Backbone interact. energy: -0.675 local terms energy: -261.167310 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -63.568 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 2.179 (S_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: 412 Temperature: 1.250000 Total energy: -774.951516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.951516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.313766 (E_RNA) where: Base-Base interactions energy: -522.516 where: short stacking energy: -237.591 Base-Backbone interact. energy: -0.374 local terms energy: -254.423648 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -57.248 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -692.896239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.896239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.797933 (E_RNA) where: Base-Base interactions energy: -488.415 where: short stacking energy: -189.574 Base-Backbone interact. energy: -1.942 local terms energy: -203.440692 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -28.373 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -645.066101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.066101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.425939 (E_RNA) where: Base-Base interactions energy: -448.491 where: short stacking energy: -187.922 Base-Backbone interact. energy: -0.927 local terms energy: -197.008213 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1051.508317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.508317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.881110 (E_RNA) where: Base-Base interactions energy: -731.949 where: short stacking energy: -301.862 Base-Backbone interact. energy: -0.030 local terms energy: -321.902405 where: bonds (distance) C4'-P energy: -66.395 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -67.900 flat angles P-C4'-P energy: -51.416 tors. eta vs tors. theta energy: -86.000 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1015.528157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.528157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.985270 (E_RNA) where: Base-Base interactions energy: -697.801 where: short stacking energy: -310.284 Base-Backbone interact. energy: -0.446 local terms energy: -317.738668 where: bonds (distance) C4'-P energy: -64.015 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -48.152 tors. eta vs tors. theta energy: -91.293 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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -973.277952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.277952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.541692 (E_RNA) where: Base-Base interactions energy: -671.354 where: short stacking energy: -280.080 Base-Backbone interact. energy: -0.944 local terms energy: -301.243348 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -86.334 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -963.582340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.582340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.486337 (E_RNA) where: Base-Base interactions energy: -674.450 where: short stacking energy: -286.594 Base-Backbone interact. energy: 2.046 local terms energy: -292.081840 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -62.280 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -85.114 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -921.557655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.557655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.044352 (E_RNA) where: Base-Base interactions energy: -658.955 where: short stacking energy: -275.199 Base-Backbone interact. energy: -0.731 local terms energy: -262.359143 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -74.318 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -917.894439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.894439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.182427 (E_RNA) where: Base-Base interactions energy: -623.308 where: short stacking energy: -263.493 Base-Backbone interact. energy: -1.501 local terms energy: -293.372642 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -68.515 flat angles P-C4'-P energy: -47.242 tors. eta vs tors. theta energy: -84.779 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: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -803.288012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.288012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.235014 (E_RNA) where: Base-Base interactions energy: -541.040 where: short stacking energy: -235.518 Base-Backbone interact. energy: -2.999 local terms energy: -261.195642 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -61.267 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -64.564 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -771.340668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.340668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.927072 (E_RNA) where: Base-Base interactions energy: -527.032 where: short stacking energy: -233.713 Base-Backbone interact. energy: -0.766 local terms energy: -246.129173 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 2.586 (S_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: 413 Temperature: 1.300000 Total energy: -688.911010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.911010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.833654 (E_RNA) where: Base-Base interactions energy: -458.580 where: short stacking energy: -184.693 Base-Backbone interact. energy: 0.273 local terms energy: -231.527172 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -690.316064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.316064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.100138 (E_RNA) where: Base-Base interactions energy: -471.244 where: short stacking energy: -195.360 Base-Backbone interact. energy: -0.207 local terms energy: -222.648944 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1056.742417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.742417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.983093 (E_RNA) where: Base-Base interactions energy: -741.543 where: short stacking energy: -302.517 Base-Backbone interact. energy: 1.693 local terms energy: -319.132974 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -92.806 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1000.914000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.914000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.800850 (E_RNA) where: Base-Base interactions energy: -683.099 where: short stacking energy: -300.046 Base-Backbone interact. energy: -0.380 local terms energy: -318.321641 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -64.884 flat angles C4'-P-C4' energy: -66.071 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -85.539 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -978.184379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.184379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.355925 (E_RNA) where: Base-Base interactions energy: -682.252 where: short stacking energy: -296.831 Base-Backbone interact. energy: 0.392 local terms energy: -296.496069 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -84.920 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -963.876728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.876728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.084502 (E_RNA) where: Base-Base interactions energy: -684.823 where: short stacking energy: -294.540 Base-Backbone interact. energy: -0.048 local terms energy: -279.213103 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -83.932 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -963.599012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.599012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.821735 (E_RNA) where: Base-Base interactions energy: -674.428 where: short stacking energy: -286.974 Base-Backbone interact. energy: -0.957 local terms energy: -288.436670 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -87.623 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -888.449339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.449339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.647938 (E_RNA) where: Base-Base interactions energy: -619.706 where: short stacking energy: -267.639 Base-Backbone interact. energy: 0.146 local terms energy: -270.088741 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -78.031 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -807.274960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.274960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.128297 (E_RNA) where: Base-Base interactions energy: -555.095 where: short stacking energy: -249.000 Base-Backbone interact. energy: 0.577 local terms energy: -254.610743 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -59.247 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -72.005 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -771.616635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.616635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.515306 (E_RNA) where: Base-Base interactions energy: -541.868 where: short stacking energy: -242.642 Base-Backbone interact. energy: -0.735 local terms energy: -230.913036 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -60.650 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: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -673.880287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.880287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.091421 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -185.616 Base-Backbone interact. energy: 1.216 local terms energy: -247.500924 where: bonds (distance) C4'-P energy: -58.099 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -43.424 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: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -665.716191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.716191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.198165 (E_RNA) where: Base-Base interactions energy: -462.997 where: short stacking energy: -197.890 Base-Backbone interact. energy: 0.982 local terms energy: -211.183372 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1053.980381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.980381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.736693 (E_RNA) where: Base-Base interactions energy: -734.853 where: short stacking energy: -295.307 Base-Backbone interact. energy: -1.101 local terms energy: -319.782523 where: bonds (distance) C4'-P energy: -61.256 bonds (distance) P-C4' energy: -61.537 flat angles C4'-P-C4' energy: -68.772 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -86.971 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1016.635801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.635801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.944188 (E_RNA) where: Base-Base interactions energy: -706.066 where: short stacking energy: -325.375 Base-Backbone interact. energy: -0.493 local terms energy: -312.385177 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -67.845 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -93.073 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -979.675300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.675300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.063115 (E_RNA) where: Base-Base interactions energy: -683.684 where: short stacking energy: -292.240 Base-Backbone interact. energy: 0.261 local terms energy: -296.640353 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -89.659 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: 415 Temperature: 1.050000 Total energy: -968.102039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.102039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.696607 (E_RNA) where: Base-Base interactions energy: -681.543 where: short stacking energy: -292.764 Base-Backbone interact. energy: 2.784 local terms energy: -289.937114 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -65.749 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -87.428 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -951.917720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.917720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.905244 (E_RNA) where: Base-Base interactions energy: -671.803 where: short stacking energy: -280.197 Base-Backbone interact. energy: 2.154 local terms energy: -283.256814 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -79.004 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -885.024982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.024982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.818622 (E_RNA) where: Base-Base interactions energy: -612.583 where: short stacking energy: -255.904 Base-Backbone interact. energy: -1.453 local terms energy: -271.782402 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -70.816 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -809.101072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.101072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.869859 (E_RNA) where: Base-Base interactions energy: -549.601 where: short stacking energy: -246.258 Base-Backbone interact. energy: -0.518 local terms energy: -260.751417 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -71.629 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -758.090802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.090802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.819707 (E_RNA) where: Base-Base interactions energy: -528.909 where: short stacking energy: -215.850 Base-Backbone interact. energy: -2.343 local terms energy: -229.567587 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 2.729 (S_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: 415 Temperature: 1.300000 Total energy: -710.154532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.154532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.384384 (E_RNA) where: Base-Base interactions energy: -490.622 where: short stacking energy: -198.016 Base-Backbone interact. energy: -0.749 local terms energy: -219.013816 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -673.668644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.668644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.897516 (E_RNA) where: Base-Base interactions energy: -483.415 where: short stacking energy: -202.553 Base-Backbone interact. energy: -1.352 local terms energy: -192.131174 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1028.884571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.884571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.520966 (E_RNA) where: Base-Base interactions energy: -707.064 where: short stacking energy: -309.790 Base-Backbone interact. energy: -1.581 local terms energy: -321.876131 where: bonds (distance) C4'-P energy: -55.697 bonds (distance) P-C4' energy: -64.141 flat angles C4'-P-C4' energy: -67.989 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -87.915 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1021.996926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.996926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.952960 (E_RNA) where: Base-Base interactions energy: -708.154 where: short stacking energy: -298.674 Base-Backbone interact. energy: -1.291 local terms energy: -315.507940 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -85.860 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -971.921735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.921735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.303670 (E_RNA) where: Base-Base interactions energy: -671.366 where: short stacking energy: -292.987 Base-Backbone interact. energy: 0.212 local terms energy: -301.149745 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -81.874 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -971.577190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.577190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.249581 (E_RNA) where: Base-Base interactions energy: -676.367 where: short stacking energy: -292.879 Base-Backbone interact. energy: -1.391 local terms energy: -294.491607 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -47.742 tors. eta vs tors. theta energy: -82.520 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: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -943.090850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.090850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.614139 (E_RNA) where: Base-Base interactions energy: -649.596 where: short stacking energy: -270.670 Base-Backbone interact. energy: -1.365 local terms energy: -292.653522 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -82.656 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -907.170410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.170410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.841274 (E_RNA) where: Base-Base interactions energy: -637.898 where: short stacking energy: -266.722 Base-Backbone interact. energy: -0.537 local terms energy: -269.405820 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -75.256 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -817.448500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.448500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.817164 (E_RNA) where: Base-Base interactions energy: -555.030 where: short stacking energy: -240.014 Base-Backbone interact. energy: -1.670 local terms energy: -261.117596 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -69.881 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -775.591321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.591321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.404795 (E_RNA) where: Base-Base interactions energy: -533.572 where: short stacking energy: -226.016 Base-Backbone interact. energy: -0.498 local terms energy: -242.335153 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -65.902 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -697.396654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.396654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.480877 (E_RNA) where: Base-Base interactions energy: -474.704 where: short stacking energy: -195.388 Base-Backbone interact. energy: 1.800 local terms energy: -228.576535 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -56.054 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -661.215513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.215513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.332931 (E_RNA) where: Base-Base interactions energy: -464.083 where: short stacking energy: -193.293 Base-Backbone interact. energy: -0.614 local terms energy: -197.635324 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -49.465 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: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1029.067519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.067519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.230593 (E_RNA) where: Base-Base interactions energy: -714.814 where: short stacking energy: -319.880 Base-Backbone interact. energy: -0.215 local terms energy: -316.201320 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -70.377 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -87.934 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1030.890409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.890409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.414817 (E_RNA) where: Base-Base interactions energy: -709.876 where: short stacking energy: -297.614 Base-Backbone interact. energy: -0.693 local terms energy: -322.845937 where: bonds (distance) C4'-P energy: -60.740 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -92.645 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -975.990280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.990280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.423376 (E_RNA) where: Base-Base interactions energy: -681.896 where: short stacking energy: -289.132 Base-Backbone interact. energy: -1.551 local terms energy: -292.976703 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -61.260 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -86.883 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: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -975.768145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.768145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.126391 (E_RNA) where: Base-Base interactions energy: -689.357 where: short stacking energy: -291.620 Base-Backbone interact. energy: -1.521 local terms energy: -287.248266 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -82.391 Dist. restrs. and SS energy: 2.358 (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: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -980.886593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.886593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.453588 (E_RNA) where: Base-Base interactions energy: -676.100 where: short stacking energy: -298.051 Base-Backbone interact. energy: 0.411 local terms energy: -305.764343 where: bonds (distance) C4'-P energy: -63.072 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -89.018 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -800.162978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.162978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.076120 (E_RNA) where: Base-Base interactions energy: -547.606 where: short stacking energy: -251.997 Base-Backbone interact. energy: -1.529 local terms energy: -251.940750 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -72.815 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: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -867.523405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.523405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.020882 (E_RNA) where: Base-Base interactions energy: -596.666 where: short stacking energy: -251.043 Base-Backbone interact. energy: -2.364 local terms energy: -270.990158 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -58.044 flat angles C4'-P-C4' energy: -65.556 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -74.630 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -747.920157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.920157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.630518 (E_RNA) where: Base-Base interactions energy: -504.585 where: short stacking energy: -219.794 Base-Backbone interact. energy: -0.567 local terms energy: -243.479367 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -61.225 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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -696.297317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.297317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.887148 (E_RNA) where: Base-Base interactions energy: -477.436 where: short stacking energy: -192.169 Base-Backbone interact. energy: -0.160 local terms energy: -219.290397 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -63.893 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -45.914 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -602.334472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.308989 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.352 local terms energy: -202.324032 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -35.963 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1040.179276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.179276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.166059 (E_RNA) where: Base-Base interactions energy: -724.628 where: short stacking energy: -315.920 Base-Backbone interact. energy: 0.420 local terms energy: -317.958339 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -65.405 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -93.028 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1016.331093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.331093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.919658 (E_RNA) where: Base-Base interactions energy: -699.012 where: short stacking energy: -298.443 Base-Backbone interact. energy: 0.133 local terms energy: -319.041258 where: bonds (distance) C4'-P energy: -65.090 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -65.146 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -88.663 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -996.245959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.245959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.820391 (E_RNA) where: Base-Base interactions energy: -708.434 where: short stacking energy: -296.345 Base-Backbone interact. energy: 1.310 local terms energy: -291.695595 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -64.536 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -85.977 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -953.324906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.324906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.892970 (E_RNA) where: Base-Base interactions energy: -661.054 where: short stacking energy: -277.155 Base-Backbone interact. energy: -1.236 local terms energy: -291.602587 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -88.987 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: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -956.662878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.662878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.840662 (E_RNA) where: Base-Base interactions energy: -677.401 where: short stacking energy: -288.430 Base-Backbone interact. energy: 0.207 local terms energy: -279.646782 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -82.442 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -812.980735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.980735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.707772 (E_RNA) where: Base-Base interactions energy: -538.873 where: short stacking energy: -239.010 Base-Backbone interact. energy: -0.138 local terms energy: -276.697471 where: bonds (distance) C4'-P energy: -57.652 bonds (distance) P-C4' energy: -60.920 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -70.736 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -845.471736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.471736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.235388 (E_RNA) where: Base-Base interactions energy: -592.129 where: short stacking energy: -253.780 Base-Backbone interact. energy: -1.986 local terms energy: -253.120065 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -749.953070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.953070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.159547 (E_RNA) where: Base-Base interactions energy: -517.333 where: short stacking energy: -226.228 Base-Backbone interact. energy: -1.546 local terms energy: -231.280982 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -53.408 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: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -701.359788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.359788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.869707 (E_RNA) where: Base-Base interactions energy: -472.845 where: short stacking energy: -186.524 Base-Backbone interact. energy: -1.284 local terms energy: -230.741077 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -578.285106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.285106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.468925 (E_RNA) where: Base-Base interactions energy: -382.347 where: short stacking energy: -170.970 Base-Backbone interact. energy: 2.216 local terms energy: -204.337772 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1035.882969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.882969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.374108 (E_RNA) where: Base-Base interactions energy: -720.303 where: short stacking energy: -308.430 Base-Backbone interact. energy: -1.785 local terms energy: -315.285922 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -50.848 tors. eta vs tors. theta energy: -87.890 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -993.474639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.474639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.245420 (E_RNA) where: Base-Base interactions energy: -688.598 where: short stacking energy: -286.046 Base-Backbone interact. energy: -2.609 local terms energy: -304.038235 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -65.451 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -83.870 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: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1001.840640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.840640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.377511 (E_RNA) where: Base-Base interactions energy: -710.424 where: short stacking energy: -302.793 Base-Backbone interact. energy: -1.538 local terms energy: -292.415586 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -90.201 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -943.251878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.251878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.169399 (E_RNA) where: Base-Base interactions energy: -671.128 where: short stacking energy: -267.919 Base-Backbone interact. energy: -0.590 local terms energy: -272.451331 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -75.937 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: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -939.318278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.318278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.365044 (E_RNA) where: Base-Base interactions energy: -663.082 where: short stacking energy: -274.687 Base-Backbone interact. energy: 2.664 local terms energy: -280.947192 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -88.437 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -868.921983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.921983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.161489 (E_RNA) where: Base-Base interactions energy: -602.900 where: short stacking energy: -260.019 Base-Backbone interact. energy: -1.956 local terms energy: -266.305268 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -73.964 Dist. restrs. and SS energy: 2.240 (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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -830.680984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.680984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.796865 (E_RNA) where: Base-Base interactions energy: -564.978 where: short stacking energy: -234.351 Base-Backbone interact. energy: 2.070 local terms energy: -270.889346 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -57.772 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -765.028649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.028649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.738053 (E_RNA) where: Base-Base interactions energy: -518.333 where: short stacking energy: -234.319 Base-Backbone interact. energy: -1.257 local terms energy: -246.147883 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -60.388 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -706.502278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.502278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.206422 (E_RNA) where: Base-Base interactions energy: -472.173 where: short stacking energy: -197.760 Base-Backbone interact. energy: -1.685 local terms energy: -233.348682 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -46.686 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: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -609.601696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.601696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.336743 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.760 local terms energy: -212.083488 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1040.321344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.321344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.334093 (E_RNA) where: Base-Base interactions energy: -723.778 where: short stacking energy: -309.201 Base-Backbone interact. energy: -0.209 local terms energy: -318.347722 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -91.034 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -989.662691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.662691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.061473 (E_RNA) where: Base-Base interactions energy: -690.668 where: short stacking energy: -297.995 Base-Backbone interact. energy: -0.963 local terms energy: -298.430284 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -54.373 flat angles C4'-P-C4' energy: -65.033 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -83.818 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: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -982.151913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.151913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.500078 (E_RNA) where: Base-Base interactions energy: -693.557 where: short stacking energy: -292.292 Base-Backbone interact. energy: -0.763 local terms energy: -290.181014 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -83.014 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -965.908726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.908726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.693038 (E_RNA) where: Base-Base interactions energy: -686.809 where: short stacking energy: -302.022 Base-Backbone interact. energy: -0.501 local terms energy: -279.382912 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -80.813 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: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -930.825324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.825324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.334146 (E_RNA) where: Base-Base interactions energy: -649.578 where: short stacking energy: -263.655 Base-Backbone interact. energy: -1.169 local terms energy: -282.587249 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -43.518 tors. eta vs tors. theta energy: -80.739 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -886.337994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.337994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.148169 (E_RNA) where: Base-Base interactions energy: -616.528 where: short stacking energy: -257.492 Base-Backbone interact. energy: -2.121 local terms energy: -269.499893 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -80.275 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -805.369159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.369159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.204799 (E_RNA) where: Base-Base interactions energy: -563.521 where: short stacking energy: -233.558 Base-Backbone interact. energy: -2.949 local terms energy: -240.734543 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -64.298 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -763.220542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.220542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.888368 (E_RNA) where: Base-Base interactions energy: -542.854 where: short stacking energy: -217.706 Base-Backbone interact. energy: -0.838 local terms energy: -220.196959 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -695.581082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.581082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.060030 (E_RNA) where: Base-Base interactions energy: -494.600 where: short stacking energy: -211.629 Base-Backbone interact. energy: 0.424 local terms energy: -202.883878 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -579.403690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.403690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549327 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.640 local terms energy: -196.466956 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1047.259497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.259497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.990122 (E_RNA) where: Base-Base interactions energy: -737.509 where: short stacking energy: -295.553 Base-Backbone interact. energy: 0.457 local terms energy: -312.937518 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -86.038 Dist. restrs. and SS energy: 2.731 (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: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1005.316107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.316107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.026706 (E_RNA) where: Base-Base interactions energy: -698.750 where: short stacking energy: -306.890 Base-Backbone interact. energy: -0.559 local terms energy: -306.718220 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -68.838 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -89.413 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: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1015.970128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.970128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.443840 (E_RNA) where: Base-Base interactions energy: -704.728 where: short stacking energy: -301.597 Base-Backbone interact. energy: -0.009 local terms energy: -312.706596 where: bonds (distance) C4'-P energy: -61.908 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -95.210 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -965.249338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.249338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.360024 (E_RNA) where: Base-Base interactions energy: -670.056 where: short stacking energy: -286.869 Base-Backbone interact. energy: -1.058 local terms energy: -296.245896 where: bonds (distance) C4'-P energy: -57.044 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -923.794758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.794758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.147831 (E_RNA) where: Base-Base interactions energy: -655.890 where: short stacking energy: -275.119 Base-Backbone interact. energy: -1.350 local terms energy: -268.908413 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -60.252 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -75.588 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -900.299239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.299239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.883238 (E_RNA) where: Base-Base interactions energy: -624.515 where: short stacking energy: -269.188 Base-Backbone interact. energy: 0.521 local terms energy: -277.888931 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -80.756 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: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -777.279033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.279033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.577523 (E_RNA) where: Base-Base interactions energy: -537.367 where: short stacking energy: -244.597 Base-Backbone interact. energy: 3.399 local terms energy: -243.609573 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -62.879 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -716.832050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.832050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.094313 (E_RNA) where: Base-Base interactions energy: -497.369 where: short stacking energy: -211.504 Base-Backbone interact. energy: -1.702 local terms energy: -221.023189 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -718.033213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.033213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.697042 (E_RNA) where: Base-Base interactions energy: -488.689 where: short stacking energy: -196.952 Base-Backbone interact. energy: -0.991 local terms energy: -231.016522 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -576.093994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.093994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.383470 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -176.491 Base-Backbone interact. energy: 2.855 local terms energy: -205.517657 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1042.567767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.567767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.410764 (E_RNA) where: Base-Base interactions energy: -722.692 where: short stacking energy: -306.111 Base-Backbone interact. energy: -0.471 local terms energy: -321.248270 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -67.452 flat angles P-C4'-P energy: -51.111 tors. eta vs tors. theta energy: -86.223 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -992.506333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.506333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.807642 (E_RNA) where: Base-Base interactions energy: -680.978 where: short stacking energy: -300.407 Base-Backbone interact. energy: -0.750 local terms energy: -311.080140 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -65.888 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -89.246 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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -974.211531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.211531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.608558 (E_RNA) where: Base-Base interactions energy: -690.126 where: short stacking energy: -292.530 Base-Backbone interact. energy: 0.609 local terms energy: -287.091967 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -64.274 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -79.763 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: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -992.074825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.074825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.638318 (E_RNA) where: Base-Base interactions energy: -684.102 where: short stacking energy: -295.486 Base-Backbone interact. energy: 0.305 local terms energy: -310.841456 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -62.667 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -87.254 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -924.979442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.979442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.294199 (E_RNA) where: Base-Base interactions energy: -637.143 where: short stacking energy: -268.373 Base-Backbone interact. energy: -0.691 local terms energy: -289.460103 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -79.901 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -897.095121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.095121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.455018 (E_RNA) where: Base-Base interactions energy: -639.617 where: short stacking energy: -266.866 Base-Backbone interact. energy: -1.008 local terms energy: -257.830533 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -68.774 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -810.740987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.740987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.174028 (E_RNA) where: Base-Base interactions energy: -559.797 where: short stacking energy: -230.982 Base-Backbone interact. energy: -1.359 local terms energy: -250.017660 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -62.492 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -708.415035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.415035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.943521 (E_RNA) where: Base-Base interactions energy: -495.366 where: short stacking energy: -193.726 Base-Backbone interact. energy: 0.914 local terms energy: -214.491331 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -48.838 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: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -728.483228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.483228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.113358 (E_RNA) where: Base-Base interactions energy: -487.659 where: short stacking energy: -199.196 Base-Backbone interact. energy: -0.893 local terms energy: -242.561114 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -48.509 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: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -612.551604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.551604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.792894 (E_RNA) where: Base-Base interactions energy: -416.697 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.446 local terms energy: -200.650387 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1043.410085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.410085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.603138 (E_RNA) where: Base-Base interactions energy: -721.238 where: short stacking energy: -314.950 Base-Backbone interact. energy: -0.269 local terms energy: -324.095686 where: bonds (distance) C4'-P energy: -61.182 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -67.635 flat angles P-C4'-P energy: -49.955 tors. eta vs tors. theta energy: -94.059 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -984.627585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.627585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.300492 (E_RNA) where: Base-Base interactions energy: -674.184 where: short stacking energy: -285.626 Base-Backbone interact. energy: -2.666 local terms energy: -310.450215 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -59.465 flat angles C4'-P-C4' energy: -71.136 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -85.451 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -982.054698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.054698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.476114 (E_RNA) where: Base-Base interactions energy: -680.907 where: short stacking energy: -306.543 Base-Backbone interact. energy: -1.017 local terms energy: -300.552142 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -64.984 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -93.330 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: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -975.955328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.955328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.602047 (E_RNA) where: Base-Base interactions energy: -683.884 where: short stacking energy: -278.657 Base-Backbone interact. energy: 1.320 local terms energy: -296.037479 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -78.078 Dist. restrs. and SS energy: 2.647 (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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -926.775239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.775239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.504647 (E_RNA) where: Base-Base interactions energy: -636.901 where: short stacking energy: -272.294 Base-Backbone interact. energy: -0.214 local terms energy: -291.389655 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -63.801 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -77.190 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -900.202494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.202494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.165476 (E_RNA) where: Base-Base interactions energy: -625.275 where: short stacking energy: -271.659 Base-Backbone interact. energy: -0.640 local terms energy: -275.250489 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -62.627 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -75.047 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -817.170907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.170907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.794114 (E_RNA) where: Base-Base interactions energy: -562.807 where: short stacking energy: -237.084 Base-Backbone interact. energy: -1.752 local terms energy: -253.234495 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -61.706 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -70.849 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -740.107705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.107705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.495155 (E_RNA) where: Base-Base interactions energy: -515.623 where: short stacking energy: -212.351 Base-Backbone interact. energy: -1.554 local terms energy: -228.318481 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -663.277237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.277237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.018713 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -180.175 Base-Backbone interact. energy: -0.107 local terms energy: -226.060426 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -636.174293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.174293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.578755 (E_RNA) where: Base-Base interactions energy: -426.783 where: short stacking energy: -186.135 Base-Backbone interact. energy: 0.528 local terms energy: -214.323771 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1042.113334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.113334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.434606 (E_RNA) where: Base-Base interactions energy: -737.966 where: short stacking energy: -315.052 Base-Backbone interact. energy: -1.287 local terms energy: -305.181181 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -89.886 Dist. restrs. and SS energy: 2.321 (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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -993.927480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.927480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.486956 (E_RNA) where: Base-Base interactions energy: -682.680 where: short stacking energy: -284.064 Base-Backbone interact. energy: -0.740 local terms energy: -313.067853 where: bonds (distance) C4'-P energy: -61.177 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -66.235 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -85.521 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -996.835872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.835872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.738419 (E_RNA) where: Base-Base interactions energy: -712.088 where: short stacking energy: -301.308 Base-Backbone interact. energy: -1.322 local terms energy: -285.328519 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -65.052 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -87.486 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -971.399278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.399278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.032513 (E_RNA) where: Base-Base interactions energy: -670.719 where: short stacking energy: -302.319 Base-Backbone interact. energy: 1.444 local terms energy: -302.757804 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -49.840 tors. eta vs tors. theta energy: -87.399 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -911.395993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.395993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.698946 (E_RNA) where: Base-Base interactions energy: -637.806 where: short stacking energy: -262.465 Base-Backbone interact. energy: -2.681 local terms energy: -273.211351 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -77.876 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -903.322102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.322102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.063913 (E_RNA) where: Base-Base interactions energy: -632.300 where: short stacking energy: -278.164 Base-Backbone interact. energy: -1.698 local terms energy: -272.066320 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -64.767 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -81.615 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -816.361584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.361584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.409222 (E_RNA) where: Base-Base interactions energy: -562.637 where: short stacking energy: -229.835 Base-Backbone interact. energy: -0.371 local terms energy: -255.401166 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -62.649 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -744.694505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.694505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.111992 (E_RNA) where: Base-Base interactions energy: -494.819 where: short stacking energy: -210.960 Base-Backbone interact. energy: -2.179 local terms energy: -250.114411 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -701.812355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.812355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.862828 (E_RNA) where: Base-Base interactions energy: -475.743 where: short stacking energy: -202.541 Base-Backbone interact. energy: 1.128 local terms energy: -229.248690 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -713.087960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.087960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.911055 (E_RNA) where: Base-Base interactions energy: -494.367 where: short stacking energy: -195.993 Base-Backbone interact. energy: -0.516 local terms energy: -219.028246 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -55.764 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: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1043.734131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.734131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.559997 (E_RNA) where: Base-Base interactions energy: -733.223 where: short stacking energy: -311.273 Base-Backbone interact. energy: -0.214 local terms energy: -312.122920 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -91.390 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1011.121562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.121562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.379762 (E_RNA) where: Base-Base interactions energy: -712.672 where: short stacking energy: -303.698 Base-Backbone interact. energy: -0.166 local terms energy: -301.541661 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -69.051 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -86.349 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -976.801449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.801449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.402872 (E_RNA) where: Base-Base interactions energy: -663.896 where: short stacking energy: -286.508 Base-Backbone interact. energy: -1.121 local terms energy: -312.385202 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -64.730 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -82.659 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -969.212006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.212006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.224308 (E_RNA) where: Base-Base interactions energy: -678.913 where: short stacking energy: -290.164 Base-Backbone interact. energy: -0.860 local terms energy: -289.451403 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -79.973 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -920.548584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.548584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.627159 (E_RNA) where: Base-Base interactions energy: -634.356 where: short stacking energy: -265.076 Base-Backbone interact. energy: -1.353 local terms energy: -286.917797 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -66.005 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -908.828679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.828679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.540906 (E_RNA) where: Base-Base interactions energy: -630.775 where: short stacking energy: -266.074 Base-Backbone interact. energy: -0.902 local terms energy: -279.863915 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -68.372 flat angles P-C4'-P energy: -47.537 tors. eta vs tors. theta energy: -77.493 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -807.254031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.254031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.528327 (E_RNA) where: Base-Base interactions energy: -552.341 where: short stacking energy: -233.334 Base-Backbone interact. energy: 1.771 local terms energy: -258.958602 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -65.998 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -716.161733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.161733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.687107 (E_RNA) where: Base-Base interactions energy: -494.001 where: short stacking energy: -206.510 Base-Backbone interact. energy: -1.127 local terms energy: -222.559645 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 1.525 (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: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -704.453098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.453098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.583812 (E_RNA) where: Base-Base interactions energy: -469.251 where: short stacking energy: -201.348 Base-Backbone interact. energy: -0.203 local terms energy: -237.129804 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -47.448 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: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -687.424008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.424008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.077113 (E_RNA) where: Base-Base interactions energy: -473.037 where: short stacking energy: -185.609 Base-Backbone interact. energy: 0.012 local terms energy: -216.051685 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1037.830106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.830106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.351175 (E_RNA) where: Base-Base interactions energy: -732.410 where: short stacking energy: -301.214 Base-Backbone interact. energy: -0.557 local terms energy: -307.383509 where: bonds (distance) C4'-P energy: -62.778 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -48.266 tors. eta vs tors. theta energy: -82.623 Dist. restrs. and SS energy: 2.521 (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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1030.092583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.092583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.973555 (E_RNA) where: Base-Base interactions energy: -724.722 where: short stacking energy: -303.905 Base-Backbone interact. energy: -1.574 local terms energy: -305.678046 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -64.387 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -93.735 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -977.107163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.107163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.153547 (E_RNA) where: Base-Base interactions energy: -683.289 where: short stacking energy: -284.445 Base-Backbone interact. energy: -1.686 local terms energy: -292.178488 where: bonds (distance) C4'-P energy: -61.387 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -83.432 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -962.984309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.984309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.541829 (E_RNA) where: Base-Base interactions energy: -661.977 where: short stacking energy: -279.416 Base-Backbone interact. energy: -0.117 local terms energy: -301.447567 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -87.062 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -921.302420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.302420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.409682 (E_RNA) where: Base-Base interactions energy: -632.567 where: short stacking energy: -271.625 Base-Backbone interact. energy: -0.087 local terms energy: -290.755337 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -62.352 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -76.187 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -900.023101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.023101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.111467 (E_RNA) where: Base-Base interactions energy: -635.348 where: short stacking energy: -272.027 Base-Backbone interact. energy: -1.840 local terms energy: -265.923873 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -72.954 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -808.378872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.378872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.590516 (E_RNA) where: Base-Base interactions energy: -554.845 where: short stacking energy: -246.954 Base-Backbone interact. energy: 2.610 local terms energy: -257.356013 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -72.211 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -722.843277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.843277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.235193 (E_RNA) where: Base-Base interactions energy: -512.671 where: short stacking energy: -211.654 Base-Backbone interact. energy: -1.537 local terms energy: -212.028048 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -708.871883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.871883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.211266 (E_RNA) where: Base-Base interactions energy: -484.337 where: short stacking energy: -188.607 Base-Backbone interact. energy: 1.351 local terms energy: -227.226148 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -635.478538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.478538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.881267 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -174.054 Base-Backbone interact. energy: 1.948 local terms energy: -213.980301 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1043.056740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.056740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.941886 (E_RNA) where: Base-Base interactions energy: -727.266 where: short stacking energy: -305.932 Base-Backbone interact. energy: 1.473 local terms energy: -319.149123 where: bonds (distance) C4'-P energy: -60.942 bonds (distance) P-C4' energy: -60.690 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -89.796 Dist. restrs. and SS energy: 1.885 (S_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: 427 Temperature: 0.950000 Total energy: -1025.338359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.338359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.283933 (E_RNA) where: Base-Base interactions energy: -714.870 where: short stacking energy: -304.192 Base-Backbone interact. energy: 1.352 local terms energy: -313.765922 where: bonds (distance) C4'-P energy: -63.753 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -66.446 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -86.435 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -980.566077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.566077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.654256 (E_RNA) where: Base-Base interactions energy: -666.189 where: short stacking energy: -283.763 Base-Backbone interact. energy: 1.300 local terms energy: -315.765943 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -62.237 flat angles C4'-P-C4' energy: -64.181 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -86.467 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -961.467104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.467104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.067748 (E_RNA) where: Base-Base interactions energy: -679.711 where: short stacking energy: -280.768 Base-Backbone interact. energy: -1.141 local terms energy: -281.215725 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -61.445 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -80.863 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -908.111259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.111259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.924167 (E_RNA) where: Base-Base interactions energy: -648.322 where: short stacking energy: -270.372 Base-Backbone interact. energy: 1.094 local terms energy: -263.696337 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -74.913 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -898.827998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.827998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.926952 (E_RNA) where: Base-Base interactions energy: -626.157 where: short stacking energy: -268.300 Base-Backbone interact. energy: 0.097 local terms energy: -275.867823 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -77.636 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -815.520111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.520111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.073926 (E_RNA) where: Base-Base interactions energy: -552.190 where: short stacking energy: -215.423 Base-Backbone interact. energy: 0.231 local terms energy: -264.114451 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -61.059 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -54.365 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -733.464532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.464532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.920950 (E_RNA) where: Base-Base interactions energy: -498.022 where: short stacking energy: -209.025 Base-Backbone interact. energy: -1.527 local terms energy: -235.372195 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -61.368 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 1.456 (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: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -724.309458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.309458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.553739 (E_RNA) where: Base-Base interactions energy: -472.001 where: short stacking energy: -212.645 Base-Backbone interact. energy: -0.783 local terms energy: -252.769696 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -600.303397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.303397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.064741 (E_RNA) where: Base-Base interactions energy: -423.996 where: short stacking energy: -187.274 Base-Backbone interact. energy: 0.858 local terms energy: -185.927268 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1045.101340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.101340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.035886 (E_RNA) where: Base-Base interactions energy: -730.487 where: short stacking energy: -306.444 Base-Backbone interact. energy: -1.070 local terms energy: -315.478246 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -68.729 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -85.804 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1022.526255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.526255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.770610 (E_RNA) where: Base-Base interactions energy: -701.621 where: short stacking energy: -295.713 Base-Backbone interact. energy: -1.080 local terms energy: -322.070219 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -59.615 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -49.259 tors. eta vs tors. theta energy: -86.883 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -968.236500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.236500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.666323 (E_RNA) where: Base-Base interactions energy: -671.540 where: short stacking energy: -280.212 Base-Backbone interact. energy: -0.649 local terms energy: -296.477593 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -969.409179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.409179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.598666 (E_RNA) where: Base-Base interactions energy: -686.899 where: short stacking energy: -292.380 Base-Backbone interact. energy: -0.313 local terms energy: -282.386667 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -67.583 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -84.688 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: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -956.753487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.753487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.447554 (E_RNA) where: Base-Base interactions energy: -659.415 where: short stacking energy: -274.511 Base-Backbone interact. energy: -0.885 local terms energy: -298.147762 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -46.348 tors. eta vs tors. theta energy: -82.666 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -911.519526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.519526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.306741 (E_RNA) where: Base-Base interactions energy: -627.009 where: short stacking energy: -262.374 Base-Backbone interact. energy: -0.564 local terms energy: -285.733203 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -82.829 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -822.579895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.579895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.248527 (E_RNA) where: Base-Base interactions energy: -565.592 where: short stacking energy: -242.245 Base-Backbone interact. energy: 0.688 local terms energy: -258.344258 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -71.500 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -732.539275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.539275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.541642 (E_RNA) where: Base-Base interactions energy: -501.530 where: short stacking energy: -204.245 Base-Backbone interact. energy: 0.811 local terms energy: -234.822534 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -60.419 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -696.104481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.104481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.844922 (E_RNA) where: Base-Base interactions energy: -474.606 where: short stacking energy: -188.313 Base-Backbone interact. energy: -1.185 local terms energy: -221.053866 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -51.745 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: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -619.499561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.499561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.963913 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -186.322 Base-Backbone interact. energy: -1.334 local terms energy: -195.501183 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1052.383774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.383774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.554798 (E_RNA) where: Base-Base interactions energy: -740.462 where: short stacking energy: -314.437 Base-Backbone interact. energy: 1.324 local terms energy: -315.417156 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -71.490 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -94.507 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1007.606733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.606733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.971132 (E_RNA) where: Base-Base interactions energy: -705.943 where: short stacking energy: -303.347 Base-Backbone interact. energy: -0.561 local terms energy: -303.466895 where: bonds (distance) C4'-P energy: -58.965 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -63.319 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -89.934 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -977.239868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.239868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.466324 (E_RNA) where: Base-Base interactions energy: -686.540 where: short stacking energy: -295.116 Base-Backbone interact. energy: -1.118 local terms energy: -289.807988 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -69.174 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -89.597 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -960.572564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.572564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.762147 (E_RNA) where: Base-Base interactions energy: -656.658 where: short stacking energy: -293.153 Base-Backbone interact. energy: -0.436 local terms energy: -303.668420 where: bonds (distance) C4'-P energy: -58.987 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -43.854 tors. eta vs tors. theta energy: -88.679 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -960.643738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.643738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.122593 (E_RNA) where: Base-Base interactions energy: -664.770 where: short stacking energy: -290.359 Base-Backbone interact. energy: 0.214 local terms energy: -296.566675 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -84.465 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: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -894.998228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.998228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.432865 (E_RNA) where: Base-Base interactions energy: -622.571 where: short stacking energy: -259.089 Base-Backbone interact. energy: 0.291 local terms energy: -275.152381 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -74.715 Dist. restrs. and SS energy: 2.435 (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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -797.656622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.656622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.618899 (E_RNA) where: Base-Base interactions energy: -556.490 where: short stacking energy: -226.824 Base-Backbone interact. energy: -1.864 local terms energy: -242.265227 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -61.699 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -754.473604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.473604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.529861 (E_RNA) where: Base-Base interactions energy: -516.056 where: short stacking energy: -234.189 Base-Backbone interact. energy: 0.504 local terms energy: -239.978383 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -726.116321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.116321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.940467 (E_RNA) where: Base-Base interactions energy: -494.083 where: short stacking energy: -217.339 Base-Backbone interact. energy: 0.203 local terms energy: -234.060670 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -53.370 Dist. restrs. and SS energy: 1.824 (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: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -659.847739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.847739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.259767 (E_RNA) where: Base-Base interactions energy: -454.233 where: short stacking energy: -205.793 Base-Backbone interact. energy: -0.872 local terms energy: -211.154775 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1039.543315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.543315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.589651 (E_RNA) where: Base-Base interactions energy: -725.272 where: short stacking energy: -306.780 Base-Backbone interact. energy: -0.839 local terms energy: -315.478482 where: bonds (distance) C4'-P energy: -59.186 bonds (distance) P-C4' energy: -57.233 flat angles C4'-P-C4' energy: -65.883 flat angles P-C4'-P energy: -45.579 tors. eta vs tors. theta energy: -87.598 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1027.626556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.626556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.624095 (E_RNA) where: Base-Base interactions energy: -712.808 where: short stacking energy: -301.069 Base-Backbone interact. energy: -0.915 local terms energy: -315.901584 where: bonds (distance) C4'-P energy: -61.273 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -91.564 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: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -989.092758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.092758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.289050 (E_RNA) where: Base-Base interactions energy: -691.204 where: short stacking energy: -284.406 Base-Backbone interact. energy: -0.800 local terms energy: -297.284986 where: bonds (distance) C4'-P energy: -57.583 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -65.834 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -84.261 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -957.045982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.045982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.512748 (E_RNA) where: Base-Base interactions energy: -675.494 where: short stacking energy: -276.978 Base-Backbone interact. energy: -0.483 local terms energy: -281.535986 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -84.714 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: 430 Temperature: 1.100000 Total energy: -927.789615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.789615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.124862 (E_RNA) where: Base-Base interactions energy: -636.874 where: short stacking energy: -279.798 Base-Backbone interact. energy: -1.027 local terms energy: -290.223165 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -82.120 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -905.844605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.844605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.451386 (E_RNA) where: Base-Base interactions energy: -632.868 where: short stacking energy: -266.728 Base-Backbone interact. energy: -0.337 local terms energy: -274.246838 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -79.940 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -784.614422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.614422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.544850 (E_RNA) where: Base-Base interactions energy: -538.420 where: short stacking energy: -234.135 Base-Backbone interact. energy: 0.190 local terms energy: -247.315505 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -57.011 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: 430 Temperature: 1.250000 Total energy: -753.748590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.748590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.609456 (E_RNA) where: Base-Base interactions energy: -518.440 where: short stacking energy: -231.978 Base-Backbone interact. energy: -1.787 local terms energy: -237.381955 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -69.530 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -730.981970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.981970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.606976 (E_RNA) where: Base-Base interactions energy: -497.904 where: short stacking energy: -216.619 Base-Backbone interact. energy: 0.223 local terms energy: -235.926443 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -647.270152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.270152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.017840 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -188.851 Base-Backbone interact. energy: -1.447 local terms energy: -223.509032 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1028.201175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.201175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.150212 (E_RNA) where: Base-Base interactions energy: -720.170 where: short stacking energy: -302.159 Base-Backbone interact. energy: -1.437 local terms energy: -308.543029 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -83.772 Dist. restrs. and SS energy: 1.949 (S_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: 431 Temperature: 0.950000 Total energy: -1031.474626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.474626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.747589 (E_RNA) where: Base-Base interactions energy: -732.368 where: short stacking energy: -304.177 Base-Backbone interact. energy: -0.592 local terms energy: -301.788018 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -68.999 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -82.609 Dist. restrs. and SS energy: 3.273 (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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -968.189121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.189121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.417962 (E_RNA) where: Base-Base interactions energy: -675.267 where: short stacking energy: -288.996 Base-Backbone interact. energy: -0.227 local terms energy: -292.923324 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -63.763 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -82.811 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -948.916152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.916152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.377264 (E_RNA) where: Base-Base interactions energy: -661.917 where: short stacking energy: -280.244 Base-Backbone interact. energy: -2.262 local terms energy: -285.198252 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -81.700 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -955.313869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.313869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.398108 (E_RNA) where: Base-Base interactions energy: -669.971 where: short stacking energy: -288.226 Base-Backbone interact. energy: -1.314 local terms energy: -284.113413 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -83.289 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -897.451676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.451676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.387012 (E_RNA) where: Base-Base interactions energy: -630.497 where: short stacking energy: -271.382 Base-Backbone interact. energy: -1.589 local terms energy: -267.300680 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -83.224 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -787.130235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.130235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.368983 (E_RNA) where: Base-Base interactions energy: -530.878 where: short stacking energy: -222.811 Base-Backbone interact. energy: -1.381 local terms energy: -255.110166 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -733.535347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.535347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.168434 (E_RNA) where: Base-Base interactions energy: -492.675 where: short stacking energy: -216.361 Base-Backbone interact. energy: 0.389 local terms energy: -241.882662 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -60.700 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -54.119 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: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -746.995683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.995683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.131873 (E_RNA) where: Base-Base interactions energy: -525.891 where: short stacking energy: -214.380 Base-Backbone interact. energy: -0.864 local terms energy: -222.376217 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -631.324652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.324652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.928897 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -183.018 Base-Backbone interact. energy: -1.333 local terms energy: -205.245133 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1040.736672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.736672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.790724 (E_RNA) where: Base-Base interactions energy: -727.350 where: short stacking energy: -307.414 Base-Backbone interact. energy: -0.234 local terms energy: -315.206923 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -64.474 flat angles C4'-P-C4' energy: -67.947 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -85.488 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1017.094801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.094801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.348763 (E_RNA) where: Base-Base interactions energy: -723.373 where: short stacking energy: -306.491 Base-Backbone interact. energy: -0.568 local terms energy: -295.408438 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -65.008 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -86.461 Dist. restrs. and SS energy: 2.254 (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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -974.996701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.996701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.122608 (E_RNA) where: Base-Base interactions energy: -683.706 where: short stacking energy: -296.106 Base-Backbone interact. energy: -0.855 local terms energy: -290.562329 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -69.289 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -86.351 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -942.296185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.296185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.586763 (E_RNA) where: Base-Base interactions energy: -651.099 where: short stacking energy: -271.192 Base-Backbone interact. energy: -1.890 local terms energy: -292.597653 where: bonds (distance) C4'-P energy: -59.781 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -83.601 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -943.354511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.354511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.931145 (E_RNA) where: Base-Base interactions energy: -657.866 where: short stacking energy: -286.721 Base-Backbone interact. energy: -0.986 local terms energy: -285.079646 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -63.311 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -76.747 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -912.492499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.492499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.015263 (E_RNA) where: Base-Base interactions energy: -636.348 where: short stacking energy: -265.218 Base-Backbone interact. energy: 0.438 local terms energy: -279.104537 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -75.206 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -781.613549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.613549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.701350 (E_RNA) where: Base-Base interactions energy: -537.600 where: short stacking energy: -233.225 Base-Backbone interact. energy: -1.189 local terms energy: -243.913010 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -67.417 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -709.938028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.938028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.080722 (E_RNA) where: Base-Base interactions energy: -489.209 where: short stacking energy: -211.920 Base-Backbone interact. energy: -1.101 local terms energy: -221.770418 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -778.800748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.800748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.789635 (E_RNA) where: Base-Base interactions energy: -528.089 where: short stacking energy: -221.411 Base-Backbone interact. energy: -0.687 local terms energy: -253.013705 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -64.396 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -621.415391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.415391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.876762 (E_RNA) where: Base-Base interactions energy: -446.746 where: short stacking energy: -191.668 Base-Backbone interact. energy: 0.102 local terms energy: -175.232620 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -41.876 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1033.044144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.044144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.182681 (E_RNA) where: Base-Base interactions energy: -736.058 where: short stacking energy: -301.428 Base-Backbone interact. energy: 1.197 local terms energy: -300.321302 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -77.178 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1015.101972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.101972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.418271 (E_RNA) where: Base-Base interactions energy: -710.819 where: short stacking energy: -306.677 Base-Backbone interact. energy: -1.069 local terms energy: -305.530611 where: bonds (distance) C4'-P energy: -58.375 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -66.564 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -89.157 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -979.884679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.884679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.344576 (E_RNA) where: Base-Base interactions energy: -676.208 where: short stacking energy: -292.384 Base-Backbone interact. energy: -1.924 local terms energy: -303.211872 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -86.093 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: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -958.581210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.581210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.576609 (E_RNA) where: Base-Base interactions energy: -662.294 where: short stacking energy: -288.939 Base-Backbone interact. energy: -0.894 local terms energy: -297.388513 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -59.139 flat angles C4'-P-C4' energy: -62.439 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -84.030 Dist. restrs. and SS energy: 1.995 (S_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: 433 Temperature: 1.100000 Total energy: -926.141624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.141624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.711153 (E_RNA) where: Base-Base interactions energy: -647.808 where: short stacking energy: -278.534 Base-Backbone interact. energy: 0.032 local terms energy: -279.935130 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -87.174 Dist. restrs. and SS energy: 1.570 (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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -901.180002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.180002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.331964 (E_RNA) where: Base-Base interactions energy: -645.826 where: short stacking energy: -266.615 Base-Backbone interact. energy: -1.765 local terms energy: -255.740940 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -73.457 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -788.297259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.297259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.626386 (E_RNA) where: Base-Base interactions energy: -547.205 where: short stacking energy: -235.085 Base-Backbone interact. energy: 1.670 local terms energy: -243.091231 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -62.218 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -757.011442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.011442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.975491 (E_RNA) where: Base-Base interactions energy: -498.393 where: short stacking energy: -231.000 Base-Backbone interact. energy: -1.122 local terms energy: -259.460872 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -66.178 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -683.871833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.871833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.514778 (E_RNA) where: Base-Base interactions energy: -473.220 where: short stacking energy: -192.360 Base-Backbone interact. energy: 1.023 local terms energy: -212.317419 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.758 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: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -617.855160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.855160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.725805 (E_RNA) where: Base-Base interactions energy: -409.780 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.098 local terms energy: -208.847411 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1029.030928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.030928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.161745 (E_RNA) where: Base-Base interactions energy: -720.991 where: short stacking energy: -297.048 Base-Backbone interact. energy: -1.368 local terms energy: -308.802506 where: bonds (distance) C4'-P energy: -60.662 bonds (distance) P-C4' energy: -59.429 flat angles C4'-P-C4' energy: -63.926 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -85.369 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: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1039.364068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.364068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.227976 (E_RNA) where: Base-Base interactions energy: -740.161 where: short stacking energy: -305.172 Base-Backbone interact. energy: -1.064 local terms energy: -301.002639 where: bonds (distance) C4'-P energy: -56.263 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -85.478 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -979.644677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.644677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.862941 (E_RNA) where: Base-Base interactions energy: -684.466 where: short stacking energy: -286.626 Base-Backbone interact. energy: -1.339 local terms energy: -296.058079 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -65.466 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -85.300 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -977.222236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.222236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.264539 (E_RNA) where: Base-Base interactions energy: -687.922 where: short stacking energy: -288.853 Base-Backbone interact. energy: -1.089 local terms energy: -288.253841 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -49.791 tors. eta vs tors. theta energy: -83.682 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -934.991175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.991175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.354705 (E_RNA) where: Base-Base interactions energy: -656.738 where: short stacking energy: -272.810 Base-Backbone interact. energy: -1.938 local terms energy: -277.679396 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -79.890 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -907.912821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.912821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.161323 (E_RNA) where: Base-Base interactions energy: -623.999 where: short stacking energy: -264.186 Base-Backbone interact. energy: -0.774 local terms energy: -285.388352 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -80.140 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -776.030904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.030904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.651701 (E_RNA) where: Base-Base interactions energy: -553.469 where: short stacking energy: -224.407 Base-Backbone interact. energy: -0.903 local terms energy: -222.279649 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -59.718 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: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -752.273900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.273900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.195910 (E_RNA) where: Base-Base interactions energy: -519.785 where: short stacking energy: -224.345 Base-Backbone interact. energy: 0.123 local terms energy: -235.534190 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -59.650 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -693.052155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.052155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.389364 (E_RNA) where: Base-Base interactions energy: -481.381 where: short stacking energy: -183.877 Base-Backbone interact. energy: -1.398 local terms energy: -211.610049 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -589.419118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.441660 (E_RNA) where: Base-Base interactions energy: -404.789 where: short stacking energy: -162.212 Base-Backbone interact. energy: -1.036 local terms energy: -185.616542 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1029.234831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.234831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.361311 (E_RNA) where: Base-Base interactions energy: -728.083 where: short stacking energy: -312.700 Base-Backbone interact. energy: -0.008 local terms energy: -302.271044 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -60.951 flat angles C4'-P-C4' energy: -60.217 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -86.937 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1015.248937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.248937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.742373 (E_RNA) where: Base-Base interactions energy: -714.935 where: short stacking energy: -291.215 Base-Backbone interact. energy: -0.566 local terms energy: -302.241102 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -64.284 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -83.435 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -969.814526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.814526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.003819 (E_RNA) where: Base-Base interactions energy: -687.124 where: short stacking energy: -293.932 Base-Backbone interact. energy: -0.443 local terms energy: -283.436874 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -81.710 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -947.488213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.488213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.875932 (E_RNA) where: Base-Base interactions energy: -645.316 where: short stacking energy: -282.312 Base-Backbone interact. energy: -1.892 local terms energy: -300.667682 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -81.042 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -928.212842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.212842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.715492 (E_RNA) where: Base-Base interactions energy: -645.705 where: short stacking energy: -259.245 Base-Backbone interact. energy: -0.912 local terms energy: -284.098168 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -65.688 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -82.468 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -902.524875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.524875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.592559 (E_RNA) where: Base-Base interactions energy: -617.338 where: short stacking energy: -273.055 Base-Backbone interact. energy: -0.400 local terms energy: -286.854635 where: bonds (distance) C4'-P energy: -60.047 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -816.033692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.033692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.416702 (E_RNA) where: Base-Base interactions energy: -560.319 where: short stacking energy: -253.173 Base-Backbone interact. energy: 2.259 local terms energy: -258.356018 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -747.352797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.352797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.607047 (E_RNA) where: Base-Base interactions energy: -485.565 where: short stacking energy: -210.801 Base-Backbone interact. energy: -0.287 local terms energy: -264.755183 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: 3.254 (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: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -717.750798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.750798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.323354 (E_RNA) where: Base-Base interactions energy: -483.013 where: short stacking energy: -195.423 Base-Backbone interact. energy: 0.909 local terms energy: -237.219081 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -595.780086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.526945 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -172.982 Base-Backbone interact. energy: 2.990 local terms energy: -186.153315 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1044.653391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.653391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.772173 (E_RNA) where: Base-Base interactions energy: -747.624 where: short stacking energy: -314.984 Base-Backbone interact. energy: -1.424 local terms energy: -297.724254 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -92.053 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1011.445038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.445038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.516936 (E_RNA) where: Base-Base interactions energy: -710.972 where: short stacking energy: -304.086 Base-Backbone interact. energy: -0.529 local terms energy: -302.015378 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -61.444 flat angles C4'-P-C4' energy: -69.433 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -88.359 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -994.571290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.571290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.827709 (E_RNA) where: Base-Base interactions energy: -687.162 where: short stacking energy: -290.711 Base-Backbone interact. energy: -0.777 local terms energy: -306.889062 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -65.085 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -84.327 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -957.570833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.570833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.621062 (E_RNA) where: Base-Base interactions energy: -664.123 where: short stacking energy: -285.182 Base-Backbone interact. energy: 1.672 local terms energy: -297.169417 where: bonds (distance) C4'-P energy: -56.778 bonds (distance) P-C4' energy: -60.161 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -78.859 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -939.020009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.020009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.959748 (E_RNA) where: Base-Base interactions energy: -643.748 where: short stacking energy: -277.958 Base-Backbone interact. energy: -0.572 local terms energy: -296.640105 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -83.310 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -927.589524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.589524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.044525 (E_RNA) where: Base-Base interactions energy: -659.102 where: short stacking energy: -266.436 Base-Backbone interact. energy: -0.006 local terms energy: -268.936816 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -80.447 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: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -840.394488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.394488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.118760 (E_RNA) where: Base-Base interactions energy: -574.407 where: short stacking energy: -262.774 Base-Backbone interact. energy: 2.282 local terms energy: -268.993837 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -63.959 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -71.668 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -759.684522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.684522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.344046 (E_RNA) where: Base-Base interactions energy: -503.360 where: short stacking energy: -218.539 Base-Backbone interact. energy: -1.853 local terms energy: -256.130686 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -62.561 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -55.754 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -643.625768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.625768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.764423 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -164.113 Base-Backbone interact. energy: 2.255 local terms energy: -213.081051 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -40.051 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: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -671.360715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.360715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.033439 (E_RNA) where: Base-Base interactions energy: -472.969 where: short stacking energy: -190.427 Base-Backbone interact. energy: -2.525 local terms energy: -198.539230 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1040.730619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.730619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.704316 (E_RNA) where: Base-Base interactions energy: -716.440 where: short stacking energy: -306.223 Base-Backbone interact. energy: -1.492 local terms energy: -324.772038 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -66.539 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -91.470 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1023.168795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.168795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.431077 (E_RNA) where: Base-Base interactions energy: -721.887 where: short stacking energy: -303.115 Base-Backbone interact. energy: -0.507 local terms energy: -303.037906 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -64.187 flat angles P-C4'-P energy: -45.963 tors. eta vs tors. theta energy: -90.782 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: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -988.829686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.829686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.206909 (E_RNA) where: Base-Base interactions energy: -673.614 where: short stacking energy: -300.643 Base-Backbone interact. energy: -2.144 local terms energy: -313.448848 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -65.811 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -88.338 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: 437 Temperature: 1.050000 Total energy: -952.735416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.735416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.717887 (E_RNA) where: Base-Base interactions energy: -667.380 where: short stacking energy: -285.505 Base-Backbone interact. energy: -0.709 local terms energy: -286.628741 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -65.964 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -82.734 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -953.957466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.957466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.407342 (E_RNA) where: Base-Base interactions energy: -662.694 where: short stacking energy: -281.161 Base-Backbone interact. energy: -0.329 local terms energy: -293.383750 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -75.555 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -931.443429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.443429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.086624 (E_RNA) where: Base-Base interactions energy: -642.961 where: short stacking energy: -274.466 Base-Backbone interact. energy: -0.343 local terms energy: -288.782763 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -64.674 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -82.403 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -820.797419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.797419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.097374 (E_RNA) where: Base-Base interactions energy: -551.573 where: short stacking energy: -247.363 Base-Backbone interact. energy: 1.533 local terms energy: -271.057621 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -79.796 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: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -712.555375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.555375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.111639 (E_RNA) where: Base-Base interactions energy: -507.788 where: short stacking energy: -203.819 Base-Backbone interact. energy: 3.345 local terms energy: -208.668889 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -49.369 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: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -720.489980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.489980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.935275 (E_RNA) where: Base-Base interactions energy: -489.829 where: short stacking energy: -217.048 Base-Backbone interact. energy: -0.475 local terms energy: -233.630763 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -705.110241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.110241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.782207 (E_RNA) where: Base-Base interactions energy: -484.952 where: short stacking energy: -210.809 Base-Backbone interact. energy: -1.433 local terms energy: -220.396386 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1046.361360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.361360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.155523 (E_RNA) where: Base-Base interactions energy: -734.474 where: short stacking energy: -302.596 Base-Backbone interact. energy: -0.887 local terms energy: -313.794545 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -65.328 flat angles C4'-P-C4' energy: -68.226 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -86.941 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1021.132361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.132361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.900569 (E_RNA) where: Base-Base interactions energy: -712.111 where: short stacking energy: -282.294 Base-Backbone interact. energy: -1.280 local terms energy: -309.509632 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -63.893 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -94.499 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -961.728402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.728402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.201483 (E_RNA) where: Base-Base interactions energy: -665.527 where: short stacking energy: -286.997 Base-Backbone interact. energy: -0.649 local terms energy: -298.025555 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -69.822 flat angles P-C4'-P energy: -48.063 tors. eta vs tors. theta energy: -76.704 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -955.676018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.676018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.165408 (E_RNA) where: Base-Base interactions energy: -680.969 where: short stacking energy: -291.965 Base-Backbone interact. energy: -2.095 local terms energy: -273.100770 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -83.507 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -931.642293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.642293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.230787 (E_RNA) where: Base-Base interactions energy: -639.905 where: short stacking energy: -272.144 Base-Backbone interact. energy: -0.441 local terms energy: -292.885265 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -80.283 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -905.780773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.780773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.687086 (E_RNA) where: Base-Base interactions energy: -635.433 where: short stacking energy: -270.040 Base-Backbone interact. energy: -2.080 local terms energy: -269.174252 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -76.316 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -830.524117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.524117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.846859 (E_RNA) where: Base-Base interactions energy: -569.423 where: short stacking energy: -257.681 Base-Backbone interact. energy: -0.885 local terms energy: -260.538340 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -62.317 flat angles P-C4'-P energy: -43.488 tors. eta vs tors. theta energy: -71.375 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: 438 Temperature: 1.250000 Total energy: -704.526537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.526537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.935091 (E_RNA) where: Base-Base interactions energy: -473.268 where: short stacking energy: -196.815 Base-Backbone interact. energy: 0.953 local terms energy: -232.620095 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -722.993472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.993472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.430456 (E_RNA) where: Base-Base interactions energy: -501.419 where: short stacking energy: -211.501 Base-Backbone interact. energy: -0.584 local terms energy: -222.426848 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -645.401468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.401468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.633183 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -174.249 Base-Backbone interact. energy: -1.106 local terms energy: -218.704063 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1034.623112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.623112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.186691 (E_RNA) where: Base-Base interactions energy: -724.515 where: short stacking energy: -312.590 Base-Backbone interact. energy: -1.003 local terms energy: -311.668724 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -67.178 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -83.479 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1004.428297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.428297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.084979 (E_RNA) where: Base-Base interactions energy: -725.869 where: short stacking energy: -293.487 Base-Backbone interact. energy: -1.226 local terms energy: -279.990038 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -81.732 Dist. restrs. and SS energy: 2.657 (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: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -965.362504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.362504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.154353 (E_RNA) where: Base-Base interactions energy: -673.798 where: short stacking energy: -295.503 Base-Backbone interact. energy: -1.404 local terms energy: -292.952505 where: bonds (distance) C4'-P energy: -58.277 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -85.668 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -954.645870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.645870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.085615 (E_RNA) where: Base-Base interactions energy: -684.415 where: short stacking energy: -290.527 Base-Backbone interact. energy: 5.131 local terms energy: -275.801365 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -80.378 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -920.180428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.180428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.969691 (E_RNA) where: Base-Base interactions energy: -635.154 where: short stacking energy: -268.414 Base-Backbone interact. energy: -0.191 local terms energy: -286.625098 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -58.948 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -76.633 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -906.331010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.331010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.820712 (E_RNA) where: Base-Base interactions energy: -641.950 where: short stacking energy: -271.947 Base-Backbone interact. energy: -0.080 local terms energy: -264.790175 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -78.135 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -821.649994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.649994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.209061 (E_RNA) where: Base-Base interactions energy: -552.833 where: short stacking energy: -248.604 Base-Backbone interact. energy: -1.264 local terms energy: -268.112074 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -72.753 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: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -722.186325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.186325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.982524 (E_RNA) where: Base-Base interactions energy: -485.860 where: short stacking energy: -196.004 Base-Backbone interact. energy: -3.087 local terms energy: -234.035905 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -54.440 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -702.723351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.723351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.344708 (E_RNA) where: Base-Base interactions energy: -472.323 where: short stacking energy: -199.654 Base-Backbone interact. energy: 0.302 local terms energy: -233.324217 where: bonds (distance) C4'-P energy: -57.431 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -713.485402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.485402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.002676 (E_RNA) where: Base-Base interactions energy: -503.662 where: short stacking energy: -215.936 Base-Backbone interact. energy: -2.766 local terms energy: -210.574862 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1030.559900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.559900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.307640 (E_RNA) where: Base-Base interactions energy: -734.467 where: short stacking energy: -305.804 Base-Backbone interact. energy: 4.525 local terms energy: -303.366293 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -65.060 flat angles P-C4'-P energy: -48.360 tors. eta vs tors. theta energy: -87.448 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1023.911554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.911554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.130749 (E_RNA) where: Base-Base interactions energy: -720.272 where: short stacking energy: -299.107 Base-Backbone interact. energy: 0.728 local terms energy: -306.587447 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -65.328 flat angles P-C4'-P energy: -46.681 tors. eta vs tors. theta energy: -84.698 Dist. restrs. and SS energy: 2.219 (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: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -985.742995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.742995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.035751 (E_RNA) where: Base-Base interactions energy: -702.646 where: short stacking energy: -293.253 Base-Backbone interact. energy: 1.187 local terms energy: -284.576734 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -81.967 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -945.706337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.706337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.963661 (E_RNA) where: Base-Base interactions energy: -652.613 where: short stacking energy: -292.545 Base-Backbone interact. energy: -1.512 local terms energy: -293.839010 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -85.905 Dist. restrs. and SS energy: 2.257 (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: 440 Temperature: 1.100000 Total energy: -930.079963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.079963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.608103 (E_RNA) where: Base-Base interactions energy: -648.273 where: short stacking energy: -283.312 Base-Backbone interact. energy: -1.634 local terms energy: -280.701352 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -61.373 flat angles P-C4'-P energy: -46.082 tors. eta vs tors. theta energy: -69.222 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -928.630683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.630683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.072550 (E_RNA) where: Base-Base interactions energy: -642.328 where: short stacking energy: -272.515 Base-Backbone interact. energy: 0.030 local terms energy: -286.774415 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -65.810 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -84.044 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -779.695630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.695630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.333451 (E_RNA) where: Base-Base interactions energy: -542.128 where: short stacking energy: -232.653 Base-Backbone interact. energy: -0.250 local terms energy: -239.955208 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -59.581 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -731.631875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.631875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.904556 (E_RNA) where: Base-Base interactions energy: -505.368 where: short stacking energy: -219.952 Base-Backbone interact. energy: 0.379 local terms energy: -226.915375 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -47.871 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: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -705.469104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.469104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.050756 (E_RNA) where: Base-Base interactions energy: -487.451 where: short stacking energy: -218.407 Base-Backbone interact. energy: 1.785 local terms energy: -220.383981 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -55.430 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: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -680.844941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.844941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.358703 (E_RNA) where: Base-Base interactions energy: -469.531 where: short stacking energy: -217.914 Base-Backbone interact. energy: -1.157 local terms energy: -214.670892 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 4.514 (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: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1050.143816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.143816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.977485 (E_RNA) where: Base-Base interactions energy: -728.486 where: short stacking energy: -311.336 Base-Backbone interact. energy: -2.458 local terms energy: -321.033233 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -63.831 flat angles C4'-P-C4' energy: -63.546 flat angles P-C4'-P energy: -50.491 tors. eta vs tors. theta energy: -89.478 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: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1022.476654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.476654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.721763 (E_RNA) where: Base-Base interactions energy: -710.628 where: short stacking energy: -302.472 Base-Backbone interact. energy: -1.410 local terms energy: -312.683523 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -65.003 flat angles P-C4'-P energy: -50.120 tors. eta vs tors. theta energy: -85.247 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -960.421263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.421263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.661181 (E_RNA) where: Base-Base interactions energy: -676.077 where: short stacking energy: -283.262 Base-Backbone interact. energy: -1.697 local terms energy: -282.886736 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -79.086 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -949.931714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.931714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.377221 (E_RNA) where: Base-Base interactions energy: -658.674 where: short stacking energy: -290.150 Base-Backbone interact. energy: -0.895 local terms energy: -292.808927 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -68.317 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -89.107 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: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -924.778273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.778273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.301876 (E_RNA) where: Base-Base interactions energy: -645.066 where: short stacking energy: -274.718 Base-Backbone interact. energy: -1.104 local terms energy: -279.131708 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -75.711 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: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -891.374862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.374862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.404589 (E_RNA) where: Base-Base interactions energy: -615.168 where: short stacking energy: -270.157 Base-Backbone interact. energy: -0.861 local terms energy: -276.375398 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -75.320 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -796.665668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.665668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.778805 (E_RNA) where: Base-Base interactions energy: -562.906 where: short stacking energy: -240.039 Base-Backbone interact. energy: -1.189 local terms energy: -234.684221 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -62.648 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -725.254185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.254185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.549651 (E_RNA) where: Base-Base interactions energy: -476.916 where: short stacking energy: -197.708 Base-Backbone interact. energy: -0.308 local terms energy: -248.325313 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -62.529 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -681.136975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.136975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.168911 (E_RNA) where: Base-Base interactions energy: -461.904 where: short stacking energy: -197.129 Base-Backbone interact. energy: 0.080 local terms energy: -220.345452 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -684.546966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.546966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.178268 (E_RNA) where: Base-Base interactions energy: -453.528 where: short stacking energy: -185.683 Base-Backbone interact. energy: -1.250 local terms energy: -230.399673 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1045.067920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.067920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.798944 (E_RNA) where: Base-Base interactions energy: -740.034 where: short stacking energy: -312.602 Base-Backbone interact. energy: -2.009 local terms energy: -304.755389 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -46.875 tors. eta vs tors. theta energy: -86.436 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1024.717124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.717124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.599211 (E_RNA) where: Base-Base interactions energy: -714.468 where: short stacking energy: -299.895 Base-Backbone interact. energy: 0.054 local terms energy: -313.186107 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -94.157 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -981.714089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.714089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.159579 (E_RNA) where: Base-Base interactions energy: -689.912 where: short stacking energy: -267.755 Base-Backbone interact. energy: -1.722 local terms energy: -290.525044 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -69.575 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -72.473 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -934.421975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.421975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.338510 (E_RNA) where: Base-Base interactions energy: -646.895 where: short stacking energy: -277.922 Base-Backbone interact. energy: -0.819 local terms energy: -288.624139 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -80.652 Dist. restrs. and SS energy: 1.917 (S_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: 442 Temperature: 1.100000 Total energy: -918.618980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.618980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.691154 (E_RNA) where: Base-Base interactions energy: -647.879 where: short stacking energy: -280.788 Base-Backbone interact. energy: 0.985 local terms energy: -273.797298 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -89.415 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -913.408624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.408624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.834641 (E_RNA) where: Base-Base interactions energy: -624.230 where: short stacking energy: -266.869 Base-Backbone interact. energy: 1.148 local terms energy: -290.752436 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -64.730 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -75.634 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: 442 Temperature: 1.200000 Total energy: -810.875853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.875853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.753250 (E_RNA) where: Base-Base interactions energy: -548.034 where: short stacking energy: -248.070 Base-Backbone interact. energy: -1.836 local terms energy: -262.883262 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -77.986 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -713.573987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.573987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.784337 (E_RNA) where: Base-Base interactions energy: -481.738 where: short stacking energy: -213.890 Base-Backbone interact. energy: 0.258 local terms energy: -233.304421 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -56.621 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: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -712.563033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.563033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.129471 (E_RNA) where: Base-Base interactions energy: -475.888 where: short stacking energy: -201.389 Base-Backbone interact. energy: -1.238 local terms energy: -236.003024 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -60.220 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: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -701.296754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.296754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.056611 (E_RNA) where: Base-Base interactions energy: -468.896 where: short stacking energy: -201.489 Base-Backbone interact. energy: -0.802 local terms energy: -233.358202 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1042.423800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.423800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.589590 (E_RNA) where: Base-Base interactions energy: -725.174 where: short stacking energy: -298.244 Base-Backbone interact. energy: -2.370 local terms energy: -317.045698 where: bonds (distance) C4'-P energy: -59.547 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -64.561 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -87.959 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1024.408504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.408504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.680347 (E_RNA) where: Base-Base interactions energy: -707.198 where: short stacking energy: -298.040 Base-Backbone interact. energy: -0.619 local terms energy: -318.864011 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -48.839 tors. eta vs tors. theta energy: -91.472 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1000.040497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.040497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.277821 (E_RNA) where: Base-Base interactions energy: -686.070 where: short stacking energy: -294.925 Base-Backbone interact. energy: -0.904 local terms energy: -313.303337 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -88.787 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -945.828794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.828794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.769177 (E_RNA) where: Base-Base interactions energy: -671.275 where: short stacking energy: -274.036 Base-Backbone interact. energy: -1.283 local terms energy: -274.211183 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -78.468 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -936.558761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.558761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.804425 (E_RNA) where: Base-Base interactions energy: -653.747 where: short stacking energy: -287.481 Base-Backbone interact. energy: -0.771 local terms energy: -283.286686 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -40.393 tors. eta vs tors. theta energy: -79.819 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -911.745055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.745055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.460256 (E_RNA) where: Base-Base interactions energy: -646.705 where: short stacking energy: -279.534 Base-Backbone interact. energy: -2.503 local terms energy: -263.252282 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -86.655 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -805.172025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.172025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.862900 (E_RNA) where: Base-Base interactions energy: -546.419 where: short stacking energy: -228.205 Base-Backbone interact. energy: -0.987 local terms energy: -259.456733 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -70.316 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -739.512260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.512260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.452505 (E_RNA) where: Base-Base interactions energy: -496.252 where: short stacking energy: -212.816 Base-Backbone interact. energy: -0.893 local terms energy: -243.306839 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -62.492 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -705.306721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.306721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.522326 (E_RNA) where: Base-Base interactions energy: -492.704 where: short stacking energy: -203.739 Base-Backbone interact. energy: 0.220 local terms energy: -213.038299 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -706.507980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.507980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.114329 (E_RNA) where: Base-Base interactions energy: -475.313 where: short stacking energy: -211.008 Base-Backbone interact. energy: -1.537 local terms energy: -233.264843 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: 3.606 (S_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: 444 Temperature: 0.900000 Total energy: -1044.749104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.749104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.432266 (E_RNA) where: Base-Base interactions energy: -733.944 where: short stacking energy: -315.529 Base-Backbone interact. energy: -1.264 local terms energy: -312.224391 where: bonds (distance) C4'-P energy: -62.502 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -67.122 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -83.759 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1023.819398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.819398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.570414 (E_RNA) where: Base-Base interactions energy: -718.706 where: short stacking energy: -293.929 Base-Backbone interact. energy: -1.835 local terms energy: -305.029115 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -88.755 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -993.093263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.093263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.569673 (E_RNA) where: Base-Base interactions energy: -701.458 where: short stacking energy: -295.686 Base-Backbone interact. energy: -0.008 local terms energy: -292.104279 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -80.827 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -942.231008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.231008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.735551 (E_RNA) where: Base-Base interactions energy: -670.481 where: short stacking energy: -283.194 Base-Backbone interact. energy: 0.288 local terms energy: -273.542271 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -81.434 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -932.473737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.473737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.374464 (E_RNA) where: Base-Base interactions energy: -654.417 where: short stacking energy: -283.148 Base-Backbone interact. energy: 0.204 local terms energy: -280.162052 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -45.924 tors. eta vs tors. theta energy: -88.376 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -916.152619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.152619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.385517 (E_RNA) where: Base-Base interactions energy: -656.320 where: short stacking energy: -265.617 Base-Backbone interact. energy: -1.158 local terms energy: -258.907342 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -76.630 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: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -779.110402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.110402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.627392 (E_RNA) where: Base-Base interactions energy: -531.760 where: short stacking energy: -212.905 Base-Backbone interact. energy: -0.571 local terms energy: -249.296391 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -740.039386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.039386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.840603 (E_RNA) where: Base-Base interactions energy: -485.531 where: short stacking energy: -238.307 Base-Backbone interact. energy: 0.213 local terms energy: -255.522836 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -703.570380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.570380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.447023 (E_RNA) where: Base-Base interactions energy: -480.377 where: short stacking energy: -203.042 Base-Backbone interact. energy: -1.105 local terms energy: -222.964791 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -46.185 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: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -630.243863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.243863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.598078 (E_RNA) where: Base-Base interactions energy: -413.746 where: short stacking energy: -180.775 Base-Backbone interact. energy: -3.024 local terms energy: -217.827599 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 4.354 (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: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1044.826199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.826199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.827177 (E_RNA) where: Base-Base interactions energy: -735.214 where: short stacking energy: -311.040 Base-Backbone interact. energy: -1.456 local terms energy: -310.157301 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -65.811 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -90.423 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1042.854476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.854476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.997570 (E_RNA) where: Base-Base interactions energy: -733.482 where: short stacking energy: -314.628 Base-Backbone interact. energy: -0.269 local terms energy: -311.246914 where: bonds (distance) C4'-P energy: -57.731 bonds (distance) P-C4' energy: -58.151 flat angles C4'-P-C4' energy: -67.121 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -85.081 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1005.081548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.081548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.356089 (E_RNA) where: Base-Base interactions energy: -701.946 where: short stacking energy: -281.291 Base-Backbone interact. energy: -1.614 local terms energy: -301.796249 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -62.473 flat angles C4'-P-C4' energy: -66.354 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -82.956 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: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -929.603623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.603623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.633251 (E_RNA) where: Base-Base interactions energy: -640.468 where: short stacking energy: -275.243 Base-Backbone interact. energy: -0.761 local terms energy: -290.404147 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -85.746 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -906.069400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.069400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.682975 (E_RNA) where: Base-Base interactions energy: -627.590 where: short stacking energy: -262.404 Base-Backbone interact. energy: -0.603 local terms energy: -283.489517 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -75.817 Dist. restrs. and SS energy: 5.614 (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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -921.041193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.041193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.339721 (E_RNA) where: Base-Base interactions energy: -646.932 where: short stacking energy: -270.375 Base-Backbone interact. energy: -0.504 local terms energy: -273.903353 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -79.628 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: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -789.321189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.321189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.476411 (E_RNA) where: Base-Base interactions energy: -552.746 where: short stacking energy: -232.105 Base-Backbone interact. energy: -1.373 local terms energy: -237.357430 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -63.955 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -720.005160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.005160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.698811 (E_RNA) where: Base-Base interactions energy: -500.070 where: short stacking energy: -210.385 Base-Backbone interact. energy: 5.404 local terms energy: -228.032566 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -56.778 Dist. restrs. and SS energy: 2.694 (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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -709.056845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.056845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.944152 (E_RNA) where: Base-Base interactions energy: -485.882 where: short stacking energy: -201.388 Base-Backbone interact. energy: -1.538 local terms energy: -222.523812 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -670.341859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.341859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.839368 (E_RNA) where: Base-Base interactions energy: -468.488 where: short stacking energy: -209.036 Base-Backbone interact. energy: -1.233 local terms energy: -207.118376 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -55.983 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1055.315481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.315481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.220993 (E_RNA) where: Base-Base interactions energy: -734.705 where: short stacking energy: -301.906 Base-Backbone interact. energy: -2.110 local terms energy: -320.406628 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -65.735 flat angles P-C4'-P energy: -50.350 tors. eta vs tors. theta energy: -88.545 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1036.185639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.185639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.765178 (E_RNA) where: Base-Base interactions energy: -723.505 where: short stacking energy: -309.953 Base-Backbone interact. energy: 0.233 local terms energy: -315.492994 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -46.738 tors. eta vs tors. theta energy: -89.901 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -991.357659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.357659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.558867 (E_RNA) where: Base-Base interactions energy: -714.669 where: short stacking energy: -303.368 Base-Backbone interact. energy: -0.975 local terms energy: -275.914920 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -75.089 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -943.621063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.621063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.629730 (E_RNA) where: Base-Base interactions energy: -650.574 where: short stacking energy: -277.441 Base-Backbone interact. energy: -1.040 local terms energy: -293.016032 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -81.109 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -927.320443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.320443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.542538 (E_RNA) where: Base-Base interactions energy: -640.492 where: short stacking energy: -264.234 Base-Backbone interact. energy: -1.125 local terms energy: -285.926181 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -78.751 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: 446 Temperature: 1.150000 Total energy: -898.327399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.327399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.660808 (E_RNA) where: Base-Base interactions energy: -637.351 where: short stacking energy: -262.999 Base-Backbone interact. energy: -1.086 local terms energy: -261.224120 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -76.346 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: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -742.500811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.500811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.363817 (E_RNA) where: Base-Base interactions energy: -500.894 where: short stacking energy: -212.183 Base-Backbone interact. energy: -0.590 local terms energy: -245.880130 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -61.477 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -768.154506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.154506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.481219 (E_RNA) where: Base-Base interactions energy: -510.324 where: short stacking energy: -214.075 Base-Backbone interact. energy: -1.434 local terms energy: -258.723135 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -57.981 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -45.170 tors. eta vs tors. theta energy: -57.804 Dist. restrs. and SS energy: 2.327 (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: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -697.354872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.354872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.843712 (E_RNA) where: Base-Base interactions energy: -477.489 where: short stacking energy: -202.757 Base-Backbone interact. energy: -0.292 local terms energy: -220.062189 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -49.037 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -659.673544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.673544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.024808 (E_RNA) where: Base-Base interactions energy: -440.558 where: short stacking energy: -195.055 Base-Backbone interact. energy: -0.113 local terms energy: -223.354064 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1036.680784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.680784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.592334 (E_RNA) where: Base-Base interactions energy: -726.195 where: short stacking energy: -297.531 Base-Backbone interact. energy: -1.592 local terms energy: -310.805616 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -67.142 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -83.927 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1030.250429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.250429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.581065 (E_RNA) where: Base-Base interactions energy: -712.136 where: short stacking energy: -313.904 Base-Backbone interact. energy: -0.914 local terms energy: -318.530794 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -69.159 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -95.672 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -993.058744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.058744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.470524 (E_RNA) where: Base-Base interactions energy: -698.328 where: short stacking energy: -278.628 Base-Backbone interact. energy: 0.301 local terms energy: -295.443091 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -62.286 flat angles C4'-P-C4' energy: -61.646 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -83.692 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -944.021525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.021525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.394006 (E_RNA) where: Base-Base interactions energy: -647.633 where: short stacking energy: -284.007 Base-Backbone interact. energy: -1.017 local terms energy: -295.744242 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -88.303 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: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -917.704734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.704734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.345608 (E_RNA) where: Base-Base interactions energy: -650.927 where: short stacking energy: -277.650 Base-Backbone interact. energy: -0.326 local terms energy: -268.092975 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -74.951 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -916.001556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.001556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.716070 (E_RNA) where: Base-Base interactions energy: -641.297 where: short stacking energy: -261.283 Base-Backbone interact. energy: -0.233 local terms energy: -278.185794 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -87.755 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -728.484640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.484640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.715292 (E_RNA) where: Base-Base interactions energy: -491.445 where: short stacking energy: -201.128 Base-Backbone interact. energy: -1.775 local terms energy: -239.494782 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -744.224822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.224822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.623837 (E_RNA) where: Base-Base interactions energy: -510.442 where: short stacking energy: -207.445 Base-Backbone interact. energy: 1.170 local terms energy: -235.351644 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -60.333 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: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -696.954906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.954906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.098101 (E_RNA) where: Base-Base interactions energy: -475.357 where: short stacking energy: -205.553 Base-Backbone interact. energy: -0.482 local terms energy: -222.259112 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 1.143 (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: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -650.241674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.241674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.050155 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -167.791 Base-Backbone interact. energy: 1.772 local terms energy: -231.074887 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1054.371132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.371132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.437259 (E_RNA) where: Base-Base interactions energy: -736.102 where: short stacking energy: -319.871 Base-Backbone interact. energy: -0.289 local terms energy: -320.046406 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -60.853 flat angles C4'-P-C4' energy: -65.026 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -90.980 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1041.794513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.794513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.425491 (E_RNA) where: Base-Base interactions energy: -711.033 where: short stacking energy: -300.932 Base-Backbone interact. energy: -0.264 local terms energy: -332.129097 where: bonds (distance) C4'-P energy: -61.787 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -71.671 flat angles P-C4'-P energy: -49.449 tors. eta vs tors. theta energy: -94.208 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -986.938503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.938503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.420169 (E_RNA) where: Base-Base interactions energy: -704.883 where: short stacking energy: -283.755 Base-Backbone interact. energy: -1.163 local terms energy: -281.374201 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -76.891 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -958.280405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.280405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.932153 (E_RNA) where: Base-Base interactions energy: -667.761 where: short stacking energy: -278.383 Base-Backbone interact. energy: -2.193 local terms energy: -288.977896 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -64.599 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -78.656 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -937.559992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.559992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.134798 (E_RNA) where: Base-Base interactions energy: -637.907 where: short stacking energy: -271.774 Base-Backbone interact. energy: 0.130 local terms energy: -301.357745 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -84.359 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -896.521115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.521115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.220068 (E_RNA) where: Base-Base interactions energy: -625.758 where: short stacking energy: -263.017 Base-Backbone interact. energy: -0.206 local terms energy: -272.255732 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -77.195 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -796.822923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.822923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.527471 (E_RNA) where: Base-Base interactions energy: -519.039 where: short stacking energy: -248.819 Base-Backbone interact. energy: 0.177 local terms energy: -278.665497 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -74.638 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -749.112259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.112259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.542764 (E_RNA) where: Base-Base interactions energy: -509.193 where: short stacking energy: -229.646 Base-Backbone interact. energy: -0.772 local terms energy: -240.578608 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -58.152 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -713.072819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.072819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.622733 (E_RNA) where: Base-Base interactions energy: -480.816 where: short stacking energy: -219.364 Base-Backbone interact. energy: -0.395 local terms energy: -235.411712 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -58.329 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -660.653928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.653928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.355806 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -183.402 Base-Backbone interact. energy: 0.291 local terms energy: -232.920480 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1036.340253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.340253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.607473 (E_RNA) where: Base-Base interactions energy: -714.533 where: short stacking energy: -302.242 Base-Backbone interact. energy: -2.579 local terms energy: -321.495185 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -64.896 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -94.006 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: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1022.871914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.871914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.142740 (E_RNA) where: Base-Base interactions energy: -724.304 where: short stacking energy: -307.985 Base-Backbone interact. energy: -0.468 local terms energy: -298.371012 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -60.525 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -80.318 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -997.756276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.756276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.235603 (E_RNA) where: Base-Base interactions energy: -690.011 where: short stacking energy: -293.378 Base-Backbone interact. energy: -0.125 local terms energy: -310.099553 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -88.499 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -948.914332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.914332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.339755 (E_RNA) where: Base-Base interactions energy: -651.621 where: short stacking energy: -273.934 Base-Backbone interact. energy: -0.816 local terms energy: -296.903376 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -77.225 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: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -916.252320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.252320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.544763 (E_RNA) where: Base-Base interactions energy: -627.138 where: short stacking energy: -261.110 Base-Backbone interact. energy: -1.202 local terms energy: -290.205026 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -62.702 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -76.636 Dist. restrs. and SS energy: 2.292 (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: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -896.780895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.780895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.273474 (E_RNA) where: Base-Base interactions energy: -634.274 where: short stacking energy: -266.449 Base-Backbone interact. energy: -0.861 local terms energy: -263.138293 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -81.602 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -794.746539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.746539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.907366 (E_RNA) where: Base-Base interactions energy: -539.203 where: short stacking energy: -225.253 Base-Backbone interact. energy: -2.088 local terms energy: -253.617027 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -55.419 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: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -722.924387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.924387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.538964 (E_RNA) where: Base-Base interactions energy: -479.693 where: short stacking energy: -201.815 Base-Backbone interact. energy: -1.072 local terms energy: -243.774045 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 1.615 (S_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: 449 Temperature: 1.300000 Total energy: -715.610284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.610284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.309687 (E_RNA) where: Base-Base interactions energy: -494.870 where: short stacking energy: -210.459 Base-Backbone interact. energy: -1.295 local terms energy: -220.144742 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -58.486 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: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -623.144975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.144975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.820866 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -170.414 Base-Backbone interact. energy: -1.494 local terms energy: -196.022721 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1026.684229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.684229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.858798 (E_RNA) where: Base-Base interactions energy: -714.909 where: short stacking energy: -305.672 Base-Backbone interact. energy: -1.464 local terms energy: -310.485775 where: bonds (distance) C4'-P energy: -65.197 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -84.573 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1029.284584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.284584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.868006 (E_RNA) where: Base-Base interactions energy: -713.201 where: short stacking energy: -295.837 Base-Backbone interact. energy: -0.787 local terms energy: -317.879543 where: bonds (distance) C4'-P energy: -57.525 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -94.451 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1005.502343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.502343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.263613 (E_RNA) where: Base-Base interactions energy: -688.088 where: short stacking energy: -294.831 Base-Backbone interact. energy: 1.575 local terms energy: -320.750683 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -65.485 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -92.625 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -948.418907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.418907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.784663 (E_RNA) where: Base-Base interactions energy: -663.584 where: short stacking energy: -285.125 Base-Backbone interact. energy: -0.384 local terms energy: -284.816891 where: bonds (distance) C4'-P energy: -59.773 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -81.658 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -912.921822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.921822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.155313 (E_RNA) where: Base-Base interactions energy: -654.154 where: short stacking energy: -295.722 Base-Backbone interact. energy: -0.263 local terms energy: -260.737769 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -60.513 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -79.684 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -910.125603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.125603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.190798 (E_RNA) where: Base-Base interactions energy: -632.264 where: short stacking energy: -261.194 Base-Backbone interact. energy: -0.677 local terms energy: -280.250268 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -77.469 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -836.280897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.280897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.864870 (E_RNA) where: Base-Base interactions energy: -566.407 where: short stacking energy: -247.172 Base-Backbone interact. energy: -0.842 local terms energy: -270.616032 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -71.390 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: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -717.777210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.777210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.897522 (E_RNA) where: Base-Base interactions energy: -490.454 where: short stacking energy: -207.774 Base-Backbone interact. energy: -0.601 local terms energy: -229.842639 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -63.634 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -672.333400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.333400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.430579 (E_RNA) where: Base-Base interactions energy: -454.823 where: short stacking energy: -179.720 Base-Backbone interact. energy: -1.203 local terms energy: -217.405365 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -39.412 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: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -674.321970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.321970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.687475 (E_RNA) where: Base-Base interactions energy: -462.494 where: short stacking energy: -184.232 Base-Backbone interact. energy: 3.391 local terms energy: -215.584318 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -43.019 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: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1032.707500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.707500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.962604 (E_RNA) where: Base-Base interactions energy: -719.553 where: short stacking energy: -309.561 Base-Backbone interact. energy: -1.305 local terms energy: -312.104740 where: bonds (distance) C4'-P energy: -62.751 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -88.988 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1026.625776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.625776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.806925 (E_RNA) where: Base-Base interactions energy: -715.764 where: short stacking energy: -310.109 Base-Backbone interact. energy: -0.758 local terms energy: -312.284374 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -57.681 flat angles C4'-P-C4' energy: -67.582 flat angles P-C4'-P energy: -48.890 tors. eta vs tors. theta energy: -89.864 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1010.769924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.769924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.816237 (E_RNA) where: Base-Base interactions energy: -710.393 where: short stacking energy: -303.179 Base-Backbone interact. energy: -1.106 local terms energy: -301.317671 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -61.864 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -81.028 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -933.429168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.429168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.897651 (E_RNA) where: Base-Base interactions energy: -645.513 where: short stacking energy: -273.984 Base-Backbone interact. energy: -0.973 local terms energy: -288.411144 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -78.354 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -908.631994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.631994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.073804 (E_RNA) where: Base-Base interactions energy: -630.706 where: short stacking energy: -264.652 Base-Backbone interact. energy: 0.089 local terms energy: -278.456307 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -77.556 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -931.960740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.960740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.529013 (E_RNA) where: Base-Base interactions energy: -650.800 where: short stacking energy: -263.382 Base-Backbone interact. energy: 1.663 local terms energy: -284.391883 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -804.584010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.584010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.996726 (E_RNA) where: Base-Base interactions energy: -550.996 where: short stacking energy: -237.987 Base-Backbone interact. energy: -1.604 local terms energy: -252.396812 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -707.873834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.873834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.012462 (E_RNA) where: Base-Base interactions energy: -481.784 where: short stacking energy: -192.953 Base-Backbone interact. energy: -1.789 local terms energy: -226.439509 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -673.405621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.405621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.104135 (E_RNA) where: Base-Base interactions energy: -446.747 where: short stacking energy: -191.252 Base-Backbone interact. energy: -2.530 local terms energy: -229.826748 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -42.979 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 5.699 (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: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -673.932381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.932381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.616130 (E_RNA) where: Base-Base interactions energy: -460.007 where: short stacking energy: -190.643 Base-Backbone interact. energy: -1.376 local terms energy: -213.232333 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1053.354701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.354701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.889276 (E_RNA) where: Base-Base interactions energy: -729.135 where: short stacking energy: -314.064 Base-Backbone interact. energy: -0.821 local terms energy: -325.933870 where: bonds (distance) C4'-P energy: -65.992 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -68.192 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -93.090 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1019.273450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.273450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.444932 (E_RNA) where: Base-Base interactions energy: -712.310 where: short stacking energy: -285.480 Base-Backbone interact. energy: -2.113 local terms energy: -305.022096 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -61.678 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -44.182 tors. eta vs tors. theta energy: -81.541 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -997.331897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.331897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.088524 (E_RNA) where: Base-Base interactions energy: -703.805 where: short stacking energy: -285.860 Base-Backbone interact. energy: -1.416 local terms energy: -294.867322 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -64.978 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -81.626 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -947.256435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.256435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.450999 (E_RNA) where: Base-Base interactions energy: -647.325 where: short stacking energy: -263.349 Base-Backbone interact. energy: -0.837 local terms energy: -301.288765 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -61.410 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -82.694 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -941.167962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.167962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.608242 (E_RNA) where: Base-Base interactions energy: -643.563 where: short stacking energy: -284.083 Base-Backbone interact. energy: -1.509 local terms energy: -297.536050 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -66.132 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -87.196 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -879.570810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.570810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.859561 (E_RNA) where: Base-Base interactions energy: -628.511 where: short stacking energy: -265.114 Base-Backbone interact. energy: -0.491 local terms energy: -250.857168 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -71.775 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -800.875486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.875486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.384318 (E_RNA) where: Base-Base interactions energy: -540.946 where: short stacking energy: -235.086 Base-Backbone interact. energy: -0.943 local terms energy: -259.494598 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -69.869 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -743.564727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.564727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.423389 (E_RNA) where: Base-Base interactions energy: -495.357 where: short stacking energy: -210.383 Base-Backbone interact. energy: -0.827 local terms energy: -249.239186 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -60.927 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -731.198661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.198661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.103514 (E_RNA) where: Base-Base interactions energy: -493.452 where: short stacking energy: -207.357 Base-Backbone interact. energy: 1.932 local terms energy: -240.583758 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -665.742091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.742091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.296382 (E_RNA) where: Base-Base interactions energy: -471.674 where: short stacking energy: -198.687 Base-Backbone interact. energy: -1.153 local terms energy: -198.469582 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1052.026385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.026385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.758903 (E_RNA) where: Base-Base interactions energy: -733.258 where: short stacking energy: -320.217 Base-Backbone interact. energy: 1.287 local terms energy: -321.787234 where: bonds (distance) C4'-P energy: -56.437 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -64.788 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -88.574 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1040.362366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.362366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.431608 (E_RNA) where: Base-Base interactions energy: -723.375 where: short stacking energy: -301.046 Base-Backbone interact. energy: -1.754 local terms energy: -317.302517 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -88.699 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -990.284145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.284145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.690166 (E_RNA) where: Base-Base interactions energy: -691.593 where: short stacking energy: -285.552 Base-Backbone interact. energy: 0.379 local terms energy: -299.475603 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -69.171 flat angles P-C4'-P energy: -50.456 tors. eta vs tors. theta energy: -83.953 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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -960.534073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.534073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.311080 (E_RNA) where: Base-Base interactions energy: -660.342 where: short stacking energy: -290.206 Base-Backbone interact. energy: -0.898 local terms energy: -301.071010 where: bonds (distance) C4'-P energy: -56.323 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -86.996 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -940.425280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.425280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.681920 (E_RNA) where: Base-Base interactions energy: -663.485 where: short stacking energy: -271.035 Base-Backbone interact. energy: -0.324 local terms energy: -278.872387 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -80.345 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -841.016890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.016890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.286711 (E_RNA) where: Base-Base interactions energy: -593.256 where: short stacking energy: -261.343 Base-Backbone interact. energy: -0.548 local terms energy: -247.482133 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -69.400 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: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -788.733219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.733219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.967921 (E_RNA) where: Base-Base interactions energy: -563.510 where: short stacking energy: -250.136 Base-Backbone interact. energy: -0.209 local terms energy: -226.249383 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -67.413 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -767.409646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.409646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.586859 (E_RNA) where: Base-Base interactions energy: -539.256 where: short stacking energy: -248.901 Base-Backbone interact. energy: -0.263 local terms energy: -229.067630 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -68.894 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: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -708.556064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.556064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.091605 (E_RNA) where: Base-Base interactions energy: -468.305 where: short stacking energy: -202.087 Base-Backbone interact. energy: -0.892 local terms energy: -240.894681 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -661.438379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.438379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.810950 (E_RNA) where: Base-Base interactions energy: -460.664 where: short stacking energy: -182.850 Base-Backbone interact. energy: -1.578 local terms energy: -202.569311 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1040.342813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.342813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.126760 (E_RNA) where: Base-Base interactions energy: -730.889 where: short stacking energy: -303.044 Base-Backbone interact. energy: -0.812 local terms energy: -310.425936 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -45.544 tors. eta vs tors. theta energy: -83.352 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: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1030.483345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.483345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.865579 (E_RNA) where: Base-Base interactions energy: -722.865 where: short stacking energy: -306.896 Base-Backbone interact. energy: -1.229 local terms energy: -308.772363 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -49.697 tors. eta vs tors. theta energy: -86.634 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -981.930254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.930254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.101153 (E_RNA) where: Base-Base interactions energy: -687.018 where: short stacking energy: -281.017 Base-Backbone interact. energy: -0.365 local terms energy: -294.717777 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -75.633 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -940.310519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.310519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.130219 (E_RNA) where: Base-Base interactions energy: -645.933 where: short stacking energy: -272.528 Base-Backbone interact. energy: -0.582 local terms energy: -295.615513 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -62.009 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -83.608 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -916.720811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.720811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.670224 (E_RNA) where: Base-Base interactions energy: -623.567 where: short stacking energy: -266.562 Base-Backbone interact. energy: -1.223 local terms energy: -292.880171 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -60.205 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -91.609 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -868.168182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.168182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.852122 (E_RNA) where: Base-Base interactions energy: -605.602 where: short stacking energy: -273.465 Base-Backbone interact. energy: -2.081 local terms energy: -261.168991 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -82.331 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: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -789.152522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.152522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.645647 (E_RNA) where: Base-Base interactions energy: -528.511 where: short stacking energy: -242.539 Base-Backbone interact. energy: -0.307 local terms energy: -260.827433 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -66.961 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: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -793.744535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.744535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.005300 (E_RNA) where: Base-Base interactions energy: -543.274 where: short stacking energy: -242.208 Base-Backbone interact. energy: -0.768 local terms energy: -249.962940 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -70.285 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: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -751.473029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.473029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.456088 (E_RNA) where: Base-Base interactions energy: -502.012 where: short stacking energy: -210.366 Base-Backbone interact. energy: -0.910 local terms energy: -250.534128 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -680.187139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.187139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.708382 (E_RNA) where: Base-Base interactions energy: -472.864 where: short stacking energy: -187.888 Base-Backbone interact. energy: 4.884 local terms energy: -213.728690 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1031.638804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.638804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.842747 (E_RNA) where: Base-Base interactions energy: -714.656 where: short stacking energy: -309.751 Base-Backbone interact. energy: -0.621 local terms energy: -319.565025 where: bonds (distance) C4'-P energy: -61.701 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -63.625 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -92.179 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1025.327995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.327995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.479927 (E_RNA) where: Base-Base interactions energy: -715.766 where: short stacking energy: -291.693 Base-Backbone interact. energy: 0.965 local terms energy: -312.679568 where: bonds (distance) C4'-P energy: -55.832 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -68.343 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -88.583 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -994.722344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.722344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.074232 (E_RNA) where: Base-Base interactions energy: -699.613 where: short stacking energy: -290.641 Base-Backbone interact. energy: 0.375 local terms energy: -295.835876 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -65.939 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -76.154 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -972.162852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.162852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.291400 (E_RNA) where: Base-Base interactions energy: -677.774 where: short stacking energy: -297.766 Base-Backbone interact. energy: -0.245 local terms energy: -296.272346 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -92.764 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -930.471723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.471723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.469996 (E_RNA) where: Base-Base interactions energy: -649.987 where: short stacking energy: -284.858 Base-Backbone interact. energy: 0.644 local terms energy: -283.127310 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -82.520 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -855.484452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.484452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.118349 (E_RNA) where: Base-Base interactions energy: -595.055 where: short stacking energy: -249.353 Base-Backbone interact. energy: -0.989 local terms energy: -261.074779 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -71.350 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -813.510952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.510952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.398291 (E_RNA) where: Base-Base interactions energy: -551.058 where: short stacking energy: -243.134 Base-Backbone interact. energy: -0.388 local terms energy: -262.952248 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -70.251 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -785.105779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.105779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.692304 (E_RNA) where: Base-Base interactions energy: -540.770 where: short stacking energy: -243.097 Base-Backbone interact. energy: 0.950 local terms energy: -245.871908 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -66.277 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: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -704.644777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.644777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.594470 (E_RNA) where: Base-Base interactions energy: -489.444 where: short stacking energy: -198.668 Base-Backbone interact. energy: -2.774 local terms energy: -214.376292 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -671.670308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.670308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.949563 (E_RNA) where: Base-Base interactions energy: -458.800 where: short stacking energy: -201.144 Base-Backbone interact. energy: -0.970 local terms energy: -214.179142 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1031.512161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.512161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.472144 (E_RNA) where: Base-Base interactions energy: -720.752 where: short stacking energy: -287.796 Base-Backbone interact. energy: -2.175 local terms energy: -311.544781 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -47.314 tors. eta vs tors. theta energy: -83.556 Dist. restrs. and SS energy: 2.960 (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: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1023.729820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.729820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.094626 (E_RNA) where: Base-Base interactions energy: -711.811 where: short stacking energy: -309.413 Base-Backbone interact. energy: -1.020 local terms energy: -312.263257 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -65.480 flat angles P-C4'-P energy: -47.502 tors. eta vs tors. theta energy: -90.993 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -956.761957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.761957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.245399 (E_RNA) where: Base-Base interactions energy: -674.483 where: short stacking energy: -290.787 Base-Backbone interact. energy: -1.679 local terms energy: -282.082901 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -83.070 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -989.064668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.064668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.481081 (E_RNA) where: Base-Base interactions energy: -697.044 where: short stacking energy: -288.049 Base-Backbone interact. energy: -2.087 local terms energy: -290.350462 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -80.175 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -933.939776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.939776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.109560 (E_RNA) where: Base-Base interactions energy: -658.933 where: short stacking energy: -286.178 Base-Backbone interact. energy: -0.419 local terms energy: -275.757106 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -81.708 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: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -846.807406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.807406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.935229 (E_RNA) where: Base-Base interactions energy: -595.749 where: short stacking energy: -261.651 Base-Backbone interact. energy: -0.644 local terms energy: -252.542172 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -65.834 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -800.138303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.138303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.639169 (E_RNA) where: Base-Base interactions energy: -566.668 where: short stacking energy: -248.321 Base-Backbone interact. energy: -2.225 local terms energy: -231.745832 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -60.317 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: 456 Temperature: 1.250000 Total energy: -732.543771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.543771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.167639 (E_RNA) where: Base-Base interactions energy: -497.259 where: short stacking energy: -218.448 Base-Backbone interact. energy: -0.110 local terms energy: -235.798383 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -65.777 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -728.761164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.761164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.196575 (E_RNA) where: Base-Base interactions energy: -500.315 where: short stacking energy: -210.071 Base-Backbone interact. energy: 0.177 local terms energy: -230.058650 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.360 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: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -652.463890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.463890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.270826 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -178.364 Base-Backbone interact. energy: -0.679 local terms energy: -207.942872 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1040.235989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.235989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.052692 (E_RNA) where: Base-Base interactions energy: -716.314 where: short stacking energy: -296.519 Base-Backbone interact. energy: 1.498 local terms energy: -328.236314 where: bonds (distance) C4'-P energy: -58.996 bonds (distance) P-C4' energy: -67.156 flat angles C4'-P-C4' energy: -63.568 flat angles P-C4'-P energy: -50.010 tors. eta vs tors. theta energy: -88.507 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1037.210861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.210861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.936146 (E_RNA) where: Base-Base interactions energy: -719.120 where: short stacking energy: -303.850 Base-Backbone interact. energy: -1.514 local terms energy: -319.302514 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -62.087 flat angles C4'-P-C4' energy: -68.251 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -90.952 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -965.366752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.366752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.785698 (E_RNA) where: Base-Base interactions energy: -668.766 where: short stacking energy: -280.648 Base-Backbone interact. energy: -0.241 local terms energy: -298.778308 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -73.528 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -956.716136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.716136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.069073 (E_RNA) where: Base-Base interactions energy: -667.555 where: short stacking energy: -287.467 Base-Backbone interact. energy: -0.568 local terms energy: -290.945644 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -81.289 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -958.818014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.818014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.453500 (E_RNA) where: Base-Base interactions energy: -693.311 where: short stacking energy: -282.787 Base-Backbone interact. energy: -1.053 local terms energy: -265.088734 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -63.557 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -79.272 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -876.932286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.932286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.051328 (E_RNA) where: Base-Base interactions energy: -616.631 where: short stacking energy: -261.356 Base-Backbone interact. energy: -0.715 local terms energy: -261.705211 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -63.417 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -69.736 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -812.522060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.522060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.004136 (E_RNA) where: Base-Base interactions energy: -540.141 where: short stacking energy: -234.041 Base-Backbone interact. energy: -0.188 local terms energy: -272.675691 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -66.808 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: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -719.861648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.861648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.529007 (E_RNA) where: Base-Base interactions energy: -481.719 where: short stacking energy: -206.105 Base-Backbone interact. energy: -1.694 local terms energy: -237.115956 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -52.556 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: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -688.780720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.780720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.406817 (E_RNA) where: Base-Base interactions energy: -467.079 where: short stacking energy: -199.942 Base-Backbone interact. energy: -0.961 local terms energy: -221.366703 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -669.111709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.111709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.184915 (E_RNA) where: Base-Base interactions energy: -467.735 where: short stacking energy: -193.213 Base-Backbone interact. energy: 2.630 local terms energy: -205.080651 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1039.467508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.467508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.232884 (E_RNA) where: Base-Base interactions energy: -738.819 where: short stacking energy: -315.054 Base-Backbone interact. energy: 3.618 local terms energy: -306.032223 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -63.413 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -86.892 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1021.612039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.612039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.125171 (E_RNA) where: Base-Base interactions energy: -721.533 where: short stacking energy: -298.453 Base-Backbone interact. energy: -0.526 local terms energy: -302.065750 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -59.801 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -43.976 tors. eta vs tors. theta energy: -84.510 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -974.806937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.806937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.360550 (E_RNA) where: Base-Base interactions energy: -662.082 where: short stacking energy: -288.780 Base-Backbone interact. energy: -1.079 local terms energy: -314.199645 where: bonds (distance) C4'-P energy: -60.457 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -64.431 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -92.151 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: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -941.181485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.181485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.310905 (E_RNA) where: Base-Base interactions energy: -644.307 where: short stacking energy: -269.405 Base-Backbone interact. energy: -1.085 local terms energy: -297.918514 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -48.087 tors. eta vs tors. theta energy: -76.416 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -931.377109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.377109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.825892 (E_RNA) where: Base-Base interactions energy: -661.891 where: short stacking energy: -267.999 Base-Backbone interact. energy: -1.515 local terms energy: -268.420586 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -69.709 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: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -848.748576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.748576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.332813 (E_RNA) where: Base-Base interactions energy: -589.996 where: short stacking energy: -254.753 Base-Backbone interact. energy: -1.525 local terms energy: -259.812160 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -73.431 Dist. restrs. and SS energy: 2.584 (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: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -782.110413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.110413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.981460 (E_RNA) where: Base-Base interactions energy: -532.732 where: short stacking energy: -239.687 Base-Backbone interact. energy: -1.140 local terms energy: -249.109082 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -62.192 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -71.119 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -724.992874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.992874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.932653 (E_RNA) where: Base-Base interactions energy: -491.219 where: short stacking energy: -202.853 Base-Backbone interact. energy: -0.590 local terms energy: -236.124250 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 2.940 (S_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: 458 Temperature: 1.300000 Total energy: -700.877122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.877122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.613045 (E_RNA) where: Base-Base interactions energy: -478.581 where: short stacking energy: -199.491 Base-Backbone interact. energy: -0.552 local terms energy: -222.480294 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -52.858 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -685.433957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.433957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.012568 (E_RNA) where: Base-Base interactions energy: -481.729 where: short stacking energy: -214.177 Base-Backbone interact. energy: 2.568 local terms energy: -206.852080 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1052.791731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.791731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.277839 (E_RNA) where: Base-Base interactions energy: -723.084 where: short stacking energy: -308.727 Base-Backbone interact. energy: -1.005 local terms energy: -331.188932 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -70.109 flat angles P-C4'-P energy: -51.070 tors. eta vs tors. theta energy: -92.065 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1035.800955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.800955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.820175 (E_RNA) where: Base-Base interactions energy: -724.722 where: short stacking energy: -309.588 Base-Backbone interact. energy: -1.231 local terms energy: -311.866492 where: bonds (distance) C4'-P energy: -61.603 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -63.326 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -90.472 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -953.893277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.893277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.158457 (E_RNA) where: Base-Base interactions energy: -660.481 where: short stacking energy: -284.808 Base-Backbone interact. energy: -1.795 local terms energy: -293.882713 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -85.023 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -965.468515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.468515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.714842 (E_RNA) where: Base-Base interactions energy: -679.196 where: short stacking energy: -274.527 Base-Backbone interact. energy: -2.531 local terms energy: -283.987980 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -75.523 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -935.306057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.306057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.168425 (E_RNA) where: Base-Base interactions energy: -637.068 where: short stacking energy: -272.091 Base-Backbone interact. energy: 0.193 local terms energy: -300.294138 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -83.423 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: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -869.404460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.404460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.456435 (E_RNA) where: Base-Base interactions energy: -578.794 where: short stacking energy: -257.826 Base-Backbone interact. energy: -2.019 local terms energy: -289.643550 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -81.974 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -765.267760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.267760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.516228 (E_RNA) where: Base-Base interactions energy: -523.494 where: short stacking energy: -223.632 Base-Backbone interact. energy: -0.390 local terms energy: -243.631757 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -65.510 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -769.218429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.218429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.997034 (E_RNA) where: Base-Base interactions energy: -520.782 where: short stacking energy: -225.349 Base-Backbone interact. energy: -0.512 local terms energy: -250.703723 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 2.779 (S_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: 459 Temperature: 1.300000 Total energy: -694.626085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.626085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.493877 (E_RNA) where: Base-Base interactions energy: -473.169 where: short stacking energy: -199.365 Base-Backbone interact. energy: 0.025 local terms energy: -222.349630 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -690.393226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.393226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.451543 (E_RNA) where: Base-Base interactions energy: -461.070 where: short stacking energy: -192.831 Base-Backbone interact. energy: -1.012 local terms energy: -229.369482 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -59.246 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: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1039.996373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.996373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.936085 (E_RNA) where: Base-Base interactions energy: -734.648 where: short stacking energy: -314.569 Base-Backbone interact. energy: 1.042 local terms energy: -309.330638 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -69.791 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -91.038 Dist. restrs. and SS energy: 2.940 (S_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: 460 Temperature: 0.950000 Total energy: -1009.985718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.985718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.086334 (E_RNA) where: Base-Base interactions energy: -708.390 where: short stacking energy: -303.980 Base-Backbone interact. energy: -0.257 local terms energy: -303.439188 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -86.629 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1011.760613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.760613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.156550 (E_RNA) where: Base-Base interactions energy: -717.167 where: short stacking energy: -302.459 Base-Backbone interact. energy: -0.606 local terms energy: -294.383511 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -66.551 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -80.840 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -937.641461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.641461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.664457 (E_RNA) where: Base-Base interactions energy: -652.416 where: short stacking energy: -287.762 Base-Backbone interact. energy: -0.465 local terms energy: -286.783992 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -86.752 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -930.652583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.652583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.086203 (E_RNA) where: Base-Base interactions energy: -652.834 where: short stacking energy: -283.220 Base-Backbone interact. energy: -0.153 local terms energy: -279.099630 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -83.827 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -888.432920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.432920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.691033 (E_RNA) where: Base-Base interactions energy: -613.105 where: short stacking energy: -275.717 Base-Backbone interact. energy: -0.433 local terms energy: -281.152855 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -64.079 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -76.196 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -782.823246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.823246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.546345 (E_RNA) where: Base-Base interactions energy: -535.748 where: short stacking energy: -250.969 Base-Backbone interact. energy: 0.158 local terms energy: -249.956370 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -786.246651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.246651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.777797 (E_RNA) where: Base-Base interactions energy: -549.745 where: short stacking energy: -232.168 Base-Backbone interact. energy: -0.503 local terms energy: -237.529629 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -683.567114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.567114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.009082 (E_RNA) where: Base-Base interactions energy: -480.383 where: short stacking energy: -194.259 Base-Backbone interact. energy: -0.856 local terms energy: -202.770826 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -38.371 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: 460 Temperature: 1.350000 Total energy: -721.749837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.749837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.235656 (E_RNA) where: Base-Base interactions energy: -490.349 where: short stacking energy: -194.066 Base-Backbone interact. energy: 0.435 local terms energy: -232.321136 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1039.342954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.342954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.256673 (E_RNA) where: Base-Base interactions energy: -713.308 where: short stacking energy: -304.704 Base-Backbone interact. energy: -1.168 local terms energy: -327.781086 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -65.036 flat angles C4'-P-C4' energy: -68.914 flat angles P-C4'-P energy: -49.583 tors. eta vs tors. theta energy: -87.202 Dist. restrs. and SS energy: 2.914 (S_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: 461 Temperature: 0.950000 Total energy: -1017.410957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.410957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.386146 (E_RNA) where: Base-Base interactions energy: -711.547 where: short stacking energy: -301.575 Base-Backbone interact. energy: -0.700 local terms energy: -308.139234 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -66.933 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -88.662 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: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1005.333137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.333137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.959080 (E_RNA) where: Base-Base interactions energy: -722.622 where: short stacking energy: -310.038 Base-Backbone interact. energy: -0.700 local terms energy: -282.637213 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -77.969 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -937.717380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.717380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.368550 (E_RNA) where: Base-Base interactions energy: -663.138 where: short stacking energy: -283.337 Base-Backbone interact. energy: -2.451 local terms energy: -273.779814 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -60.513 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -76.092 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -918.009435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.009435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.149313 (E_RNA) where: Base-Base interactions energy: -629.478 where: short stacking energy: -269.012 Base-Backbone interact. energy: -0.205 local terms energy: -289.465897 where: bonds (distance) C4'-P energy: -57.960 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -84.117 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -877.250362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.250362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.380328 (E_RNA) where: Base-Base interactions energy: -628.251 where: short stacking energy: -274.948 Base-Backbone interact. energy: -0.738 local terms energy: -249.391248 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -807.336814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.336814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.449155 (E_RNA) where: Base-Base interactions energy: -546.995 where: short stacking energy: -230.659 Base-Backbone interact. energy: -1.967 local terms energy: -260.486479 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -739.886591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.886591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.623906 (E_RNA) where: Base-Base interactions energy: -486.660 where: short stacking energy: -225.594 Base-Backbone interact. energy: -1.113 local terms energy: -252.851607 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -58.393 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: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -719.433800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.433800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.815927 (E_RNA) where: Base-Base interactions energy: -492.101 where: short stacking energy: -202.664 Base-Backbone interact. energy: -1.165 local terms energy: -226.549907 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -58.034 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -53.818 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -687.880412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.880412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.416844 (E_RNA) where: Base-Base interactions energy: -456.526 where: short stacking energy: -199.498 Base-Backbone interact. energy: -0.403 local terms energy: -234.487498 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1047.343392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.343392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.368514 (E_RNA) where: Base-Base interactions energy: -726.352 where: short stacking energy: -302.282 Base-Backbone interact. energy: -1.539 local terms energy: -321.477478 where: bonds (distance) C4'-P energy: -59.506 bonds (distance) P-C4' energy: -59.667 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -90.110 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1031.160393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.160393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.190067 (E_RNA) where: Base-Base interactions energy: -722.254 where: short stacking energy: -314.085 Base-Backbone interact. energy: -0.455 local terms energy: -310.481452 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -63.262 flat angles C4'-P-C4' energy: -64.380 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -90.415 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -967.029430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.029430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.380588 (E_RNA) where: Base-Base interactions energy: -684.489 where: short stacking energy: -290.653 Base-Backbone interact. energy: -1.074 local terms energy: -283.818126 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -79.069 Dist. restrs. and SS energy: 2.351 (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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -974.575564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.575564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.032769 (E_RNA) where: Base-Base interactions energy: -697.554 where: short stacking energy: -294.001 Base-Backbone interact. energy: -0.334 local terms energy: -277.144677 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -76.039 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: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -901.223101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.223101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.170348 (E_RNA) where: Base-Base interactions energy: -625.801 where: short stacking energy: -255.973 Base-Backbone interact. energy: -1.068 local terms energy: -276.301091 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -78.566 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -900.967551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.967551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.760939 (E_RNA) where: Base-Base interactions energy: -616.815 where: short stacking energy: -250.952 Base-Backbone interact. energy: -0.300 local terms energy: -284.645681 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -81.706 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: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -791.476559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.476559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.005974 (E_RNA) where: Base-Base interactions energy: -532.964 where: short stacking energy: -230.078 Base-Backbone interact. energy: -0.300 local terms energy: -258.741958 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -62.823 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: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -762.213876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.213876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.678943 (E_RNA) where: Base-Base interactions energy: -528.893 where: short stacking energy: -208.831 Base-Backbone interact. energy: -1.056 local terms energy: -235.729932 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -736.683038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.683038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.016820 (E_RNA) where: Base-Base interactions energy: -517.787 where: short stacking energy: -215.573 Base-Backbone interact. energy: -1.288 local terms energy: -217.940975 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -677.867346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.867346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.415474 (E_RNA) where: Base-Base interactions energy: -479.552 where: short stacking energy: -206.920 Base-Backbone interact. energy: 0.751 local terms energy: -200.614360 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1061.570483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.570483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.771428 (E_RNA) where: Base-Base interactions energy: -733.520 where: short stacking energy: -324.426 Base-Backbone interact. energy: -1.802 local terms energy: -329.449378 where: bonds (distance) C4'-P energy: -57.827 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -51.091 tors. eta vs tors. theta energy: -96.639 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: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -994.046678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.046678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.221788 (E_RNA) where: Base-Base interactions energy: -683.929 where: short stacking energy: -299.318 Base-Backbone interact. energy: -1.116 local terms energy: -311.176008 where: bonds (distance) C4'-P energy: -58.216 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -90.845 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1006.475393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.475393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.989429 (E_RNA) where: Base-Base interactions energy: -693.491 where: short stacking energy: -282.912 Base-Backbone interact. energy: -0.914 local terms energy: -314.584363 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -64.457 flat angles C4'-P-C4' energy: -68.370 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -87.795 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -941.319432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.319432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.584293 (E_RNA) where: Base-Base interactions energy: -668.534 where: short stacking energy: -281.910 Base-Backbone interact. energy: -1.927 local terms energy: -271.122641 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -71.585 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -947.650352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.650352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.706902 (E_RNA) where: Base-Base interactions energy: -672.612 where: short stacking energy: -284.197 Base-Backbone interact. energy: -1.115 local terms energy: -275.980637 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -78.357 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -915.679997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.679997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.272035 (E_RNA) where: Base-Base interactions energy: -645.790 where: short stacking energy: -271.299 Base-Backbone interact. energy: 1.781 local terms energy: -272.262601 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -85.146 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: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -793.107080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.107080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.469561 (E_RNA) where: Base-Base interactions energy: -549.924 where: short stacking energy: -243.211 Base-Backbone interact. energy: -1.935 local terms energy: -241.610226 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -61.411 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -749.093678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.093678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.267135 (E_RNA) where: Base-Base interactions energy: -512.831 where: short stacking energy: -220.230 Base-Backbone interact. energy: -0.255 local terms energy: -236.181043 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -59.731 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -694.348400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.348400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.986754 (E_RNA) where: Base-Base interactions energy: -467.531 where: short stacking energy: -212.429 Base-Backbone interact. energy: -0.149 local terms energy: -230.306998 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -721.791853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.791853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.095996 (E_RNA) where: Base-Base interactions energy: -493.150 where: short stacking energy: -216.977 Base-Backbone interact. energy: 0.684 local terms energy: -231.630019 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1039.687461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.687461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.522258 (E_RNA) where: Base-Base interactions energy: -723.802 where: short stacking energy: -301.329 Base-Backbone interact. energy: -0.276 local terms energy: -317.444593 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -66.316 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -87.547 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -989.654580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.654580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.518339 (E_RNA) where: Base-Base interactions energy: -686.639 where: short stacking energy: -288.774 Base-Backbone interact. energy: -0.960 local terms energy: -304.919742 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -68.209 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -88.269 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1006.429253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.429253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.009596 (E_RNA) where: Base-Base interactions energy: -713.301 where: short stacking energy: -298.042 Base-Backbone interact. energy: -0.731 local terms energy: -293.977610 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -87.666 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -957.842443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.842443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.742531 (E_RNA) where: Base-Base interactions energy: -658.157 where: short stacking energy: -287.133 Base-Backbone interact. energy: -2.148 local terms energy: -298.437301 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -47.742 tors. eta vs tors. theta energy: -86.253 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -951.955019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.955019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.403180 (E_RNA) where: Base-Base interactions energy: -654.494 where: short stacking energy: -279.898 Base-Backbone interact. energy: 3.006 local terms energy: -301.914768 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -90.709 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -895.799755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.799755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.951029 (E_RNA) where: Base-Base interactions energy: -619.246 where: short stacking energy: -258.820 Base-Backbone interact. energy: -0.268 local terms energy: -276.436595 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -75.178 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: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -793.881067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.881067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.091678 (E_RNA) where: Base-Base interactions energy: -539.464 where: short stacking energy: -226.116 Base-Backbone interact. energy: 0.041 local terms energy: -254.669022 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -65.180 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: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -754.257745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.257745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.465989 (E_RNA) where: Base-Base interactions energy: -539.065 where: short stacking energy: -227.291 Base-Backbone interact. energy: -0.588 local terms energy: -215.812695 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -726.056642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.056642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.218697 (E_RNA) where: Base-Base interactions energy: -488.429 where: short stacking energy: -210.914 Base-Backbone interact. energy: -0.122 local terms energy: -238.668147 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -681.369074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.369074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.889169 (E_RNA) where: Base-Base interactions energy: -468.314 where: short stacking energy: -192.278 Base-Backbone interact. energy: -2.746 local terms energy: -214.829712 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -50.118 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: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1055.088400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.088400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.363533 (E_RNA) where: Base-Base interactions energy: -727.262 where: short stacking energy: -308.908 Base-Backbone interact. energy: -1.919 local terms energy: -328.182575 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -65.724 flat angles C4'-P-C4' energy: -66.920 flat angles P-C4'-P energy: -48.836 tors. eta vs tors. theta energy: -89.451 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1035.485369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.485369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.179116 (E_RNA) where: Base-Base interactions energy: -716.471 where: short stacking energy: -304.751 Base-Backbone interact. energy: -1.483 local terms energy: -320.224635 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -59.304 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -48.757 tors. eta vs tors. theta energy: -86.289 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -981.402285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.402285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.428805 (E_RNA) where: Base-Base interactions energy: -676.298 where: short stacking energy: -296.992 Base-Backbone interact. energy: -0.425 local terms energy: -306.706092 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -85.601 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -945.783816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.783816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.368454 (E_RNA) where: Base-Base interactions energy: -670.753 where: short stacking energy: -301.144 Base-Backbone interact. energy: -1.117 local terms energy: -274.498108 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -81.067 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: 465 Temperature: 1.100000 Total energy: -924.887212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.887212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.230436 (E_RNA) where: Base-Base interactions energy: -646.979 where: short stacking energy: -277.589 Base-Backbone interact. energy: -1.009 local terms energy: -277.242416 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -64.702 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -77.706 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: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -908.897134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.897134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.628178 (E_RNA) where: Base-Base interactions energy: -623.012 where: short stacking energy: -267.759 Base-Backbone interact. energy: -0.825 local terms energy: -285.790841 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -82.770 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -824.691768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.691768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.213588 (E_RNA) where: Base-Base interactions energy: -556.665 where: short stacking energy: -247.944 Base-Backbone interact. energy: 0.568 local terms energy: -270.117396 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -759.827317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.827317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.552484 (E_RNA) where: Base-Base interactions energy: -520.595 where: short stacking energy: -227.583 Base-Backbone interact. energy: -1.740 local terms energy: -238.217287 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -62.324 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: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -715.179294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.179294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.491753 (E_RNA) where: Base-Base interactions energy: -487.190 where: short stacking energy: -209.189 Base-Backbone interact. energy: -0.004 local terms energy: -229.297831 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -649.687216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.687216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.306867 (E_RNA) where: Base-Base interactions energy: -442.260 where: short stacking energy: -195.609 Base-Backbone interact. energy: -1.123 local terms energy: -209.923108 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1054.615395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.615395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.482168 (E_RNA) where: Base-Base interactions energy: -736.953 where: short stacking energy: -308.100 Base-Backbone interact. energy: -1.280 local terms energy: -318.249886 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -67.855 flat angles C4'-P-C4' energy: -67.151 flat angles P-C4'-P energy: -49.411 tors. eta vs tors. theta energy: -85.708 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1025.745656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.745656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.322574 (E_RNA) where: Base-Base interactions energy: -707.135 where: short stacking energy: -297.288 Base-Backbone interact. energy: -0.712 local terms energy: -319.476085 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -66.661 flat angles C4'-P-C4' energy: -62.222 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -87.581 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -974.639968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.639968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.572084 (E_RNA) where: Base-Base interactions energy: -666.402 where: short stacking energy: -291.373 Base-Backbone interact. energy: -0.386 local terms energy: -308.783626 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -86.345 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: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -947.795892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.795892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.192380 (E_RNA) where: Base-Base interactions energy: -675.723 where: short stacking energy: -290.951 Base-Backbone interact. energy: 1.720 local terms energy: -274.189550 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -83.075 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: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -914.519370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.519370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.922340 (E_RNA) where: Base-Base interactions energy: -622.926 where: short stacking energy: -266.690 Base-Backbone interact. energy: -1.313 local terms energy: -290.683416 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -78.959 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: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -878.849578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.849578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.166171 (E_RNA) where: Base-Base interactions energy: -620.009 where: short stacking energy: -263.530 Base-Backbone interact. energy: -1.305 local terms energy: -257.851755 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -75.529 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: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -776.833118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.833118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.900219 (E_RNA) where: Base-Base interactions energy: -522.390 where: short stacking energy: -225.841 Base-Backbone interact. energy: -0.879 local terms energy: -255.631634 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -748.125225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.125225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.531327 (E_RNA) where: Base-Base interactions energy: -516.660 where: short stacking energy: -216.201 Base-Backbone interact. energy: 0.561 local terms energy: -233.432580 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -696.306384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.306384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.638072 (E_RNA) where: Base-Base interactions energy: -486.427 where: short stacking energy: -199.158 Base-Backbone interact. energy: 2.694 local terms energy: -216.904646 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 4.332 (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: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -670.224805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.224805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.407897 (E_RNA) where: Base-Base interactions energy: -463.554 where: short stacking energy: -187.156 Base-Backbone interact. energy: -0.292 local terms energy: -207.561749 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1052.773206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.773206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.184470 (E_RNA) where: Base-Base interactions energy: -723.850 where: short stacking energy: -303.712 Base-Backbone interact. energy: -0.848 local terms energy: -330.486540 where: bonds (distance) C4'-P energy: -60.740 bonds (distance) P-C4' energy: -65.762 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -92.966 Dist. restrs. and SS energy: 2.411 (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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1026.703059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.703059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.397810 (E_RNA) where: Base-Base interactions energy: -722.385 where: short stacking energy: -313.851 Base-Backbone interact. energy: 0.242 local terms energy: -307.254411 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -66.166 flat angles P-C4'-P energy: -44.964 tors. eta vs tors. theta energy: -94.153 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -972.436335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.436335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.735839 (E_RNA) where: Base-Base interactions energy: -680.941 where: short stacking energy: -308.671 Base-Backbone interact. energy: -0.574 local terms energy: -292.220232 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -87.734 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -950.840649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.840649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.064551 (E_RNA) where: Base-Base interactions energy: -668.593 where: short stacking energy: -279.265 Base-Backbone interact. energy: -2.694 local terms energy: -279.777870 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -75.711 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -956.230682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.230682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.724714 (E_RNA) where: Base-Base interactions energy: -667.341 where: short stacking energy: -288.116 Base-Backbone interact. energy: -0.462 local terms energy: -288.921789 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -66.388 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -85.152 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -883.822501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.822501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.208191 (E_RNA) where: Base-Base interactions energy: -618.199 where: short stacking energy: -251.030 Base-Backbone interact. energy: -0.746 local terms energy: -266.262963 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -74.110 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: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -816.911140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.911140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.832956 (E_RNA) where: Base-Base interactions energy: -549.466 where: short stacking energy: -243.952 Base-Backbone interact. energy: -0.702 local terms energy: -268.664538 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -76.458 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -742.489207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.489207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.747423 (E_RNA) where: Base-Base interactions energy: -516.404 where: short stacking energy: -210.684 Base-Backbone interact. energy: -1.465 local terms energy: -227.878221 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -707.920646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.920646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.241390 (E_RNA) where: Base-Base interactions energy: -481.991 where: short stacking energy: -192.139 Base-Backbone interact. energy: 0.266 local terms energy: -228.516842 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -663.356566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.356566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.753954 (E_RNA) where: Base-Base interactions energy: -442.738 where: short stacking energy: -161.996 Base-Backbone interact. energy: -1.074 local terms energy: -219.941903 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1040.292213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.292213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.487861 (E_RNA) where: Base-Base interactions energy: -740.621 where: short stacking energy: -315.009 Base-Backbone interact. energy: 0.959 local terms energy: -302.826041 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -88.615 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1026.506729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.506729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.654998 (E_RNA) where: Base-Base interactions energy: -716.094 where: short stacking energy: -303.740 Base-Backbone interact. energy: -1.682 local terms energy: -310.879090 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -93.380 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -970.926304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.926304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.064134 (E_RNA) where: Base-Base interactions energy: -675.803 where: short stacking energy: -290.827 Base-Backbone interact. energy: -2.010 local terms energy: -294.251162 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -90.202 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -953.420821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.420821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.582610 (E_RNA) where: Base-Base interactions energy: -674.550 where: short stacking energy: -286.900 Base-Backbone interact. energy: 0.633 local terms energy: -279.665981 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -75.209 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -917.392820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.392820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.009675 (E_RNA) where: Base-Base interactions energy: -628.559 where: short stacking energy: -277.421 Base-Backbone interact. energy: -1.545 local terms energy: -287.906172 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -63.259 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -77.875 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: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -905.750861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.750861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.916842 (E_RNA) where: Base-Base interactions energy: -629.358 where: short stacking energy: -278.221 Base-Backbone interact. energy: -0.301 local terms energy: -277.258189 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -56.756 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -77.986 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: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -818.531875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.531875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.897294 (E_RNA) where: Base-Base interactions energy: -562.181 where: short stacking energy: -241.805 Base-Backbone interact. energy: -1.591 local terms energy: -257.125787 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -74.146 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -762.411916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.411916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.561066 (E_RNA) where: Base-Base interactions energy: -524.400 where: short stacking energy: -223.390 Base-Backbone interact. energy: -0.906 local terms energy: -238.255311 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -66.479 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -688.284865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.284865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.596493 (E_RNA) where: Base-Base interactions energy: -459.458 where: short stacking energy: -202.674 Base-Backbone interact. energy: 0.410 local terms energy: -231.548100 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -672.308556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.308556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.767491 (E_RNA) where: Base-Base interactions energy: -462.704 where: short stacking energy: -192.946 Base-Backbone interact. energy: -0.500 local terms energy: -210.563419 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1036.097046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.097046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.531996 (E_RNA) where: Base-Base interactions energy: -723.383 where: short stacking energy: -305.474 Base-Backbone interact. energy: 1.904 local terms energy: -317.052992 where: bonds (distance) C4'-P energy: -57.622 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -91.923 Dist. restrs. and SS energy: 2.435 (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: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1022.189380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.189380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.366756 (E_RNA) where: Base-Base interactions energy: -717.950 where: short stacking energy: -288.522 Base-Backbone interact. energy: -0.495 local terms energy: -305.921789 where: bonds (distance) C4'-P energy: -64.487 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -86.038 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -976.196672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.196672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.042023 (E_RNA) where: Base-Base interactions energy: -679.442 where: short stacking energy: -299.676 Base-Backbone interact. energy: -1.965 local terms energy: -296.635278 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -63.835 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -92.160 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -945.894278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.894278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.969715 (E_RNA) where: Base-Base interactions energy: -665.944 where: short stacking energy: -283.424 Base-Backbone interact. energy: -1.223 local terms energy: -280.802837 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -76.114 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -900.848509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.848509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.155655 (E_RNA) where: Base-Base interactions energy: -616.075 where: short stacking energy: -265.046 Base-Backbone interact. energy: -1.463 local terms energy: -283.618056 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -76.444 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -914.812965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.812965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.233627 (E_RNA) where: Base-Base interactions energy: -636.937 where: short stacking energy: -273.900 Base-Backbone interact. energy: 0.795 local terms energy: -279.091706 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -44.143 tors. eta vs tors. theta energy: -79.550 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -808.976116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.976116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.318999 (E_RNA) where: Base-Base interactions energy: -532.038 where: short stacking energy: -246.643 Base-Backbone interact. energy: -0.494 local terms energy: -276.787379 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -71.696 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -753.340263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.340263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.865365 (E_RNA) where: Base-Base interactions energy: -495.541 where: short stacking energy: -220.027 Base-Backbone interact. energy: 1.282 local terms energy: -259.605632 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -65.233 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: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -714.269434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.269434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.812055 (E_RNA) where: Base-Base interactions energy: -500.146 where: short stacking energy: -214.457 Base-Backbone interact. energy: 0.901 local terms energy: -216.566421 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -663.809791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.809791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.255605 (E_RNA) where: Base-Base interactions energy: -446.537 where: short stacking energy: -182.644 Base-Backbone interact. energy: 2.064 local terms energy: -219.783305 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1059.518477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.518477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.586195 (E_RNA) where: Base-Base interactions energy: -740.215 where: short stacking energy: -312.012 Base-Backbone interact. energy: -0.804 local terms energy: -321.566902 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -63.568 flat angles C4'-P-C4' energy: -66.250 flat angles P-C4'-P energy: -49.125 tors. eta vs tors. theta energy: -90.006 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1009.317794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.317794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.854117 (E_RNA) where: Base-Base interactions energy: -701.783 where: short stacking energy: -301.323 Base-Backbone interact. energy: 1.625 local terms energy: -311.695771 where: bonds (distance) C4'-P energy: -59.033 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -66.249 flat angles P-C4'-P energy: -46.528 tors. eta vs tors. theta energy: -87.578 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -994.684169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.684169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.425868 (E_RNA) where: Base-Base interactions energy: -692.730 where: short stacking energy: -296.843 Base-Backbone interact. energy: -1.035 local terms energy: -302.661348 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -58.730 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -82.453 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -930.159279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.159279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.312307 (E_RNA) where: Base-Base interactions energy: -649.892 where: short stacking energy: -263.973 Base-Backbone interact. energy: -1.707 local terms energy: -278.713453 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -54.176 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -77.034 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -948.242163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.242163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.020562 (E_RNA) where: Base-Base interactions energy: -646.912 where: short stacking energy: -280.713 Base-Backbone interact. energy: -1.208 local terms energy: -300.900511 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -85.334 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -870.482090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.482090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.474262 (E_RNA) where: Base-Base interactions energy: -610.991 where: short stacking energy: -254.860 Base-Backbone interact. energy: -0.266 local terms energy: -260.217462 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -72.005 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -792.227980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.227980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.657510 (E_RNA) where: Base-Base interactions energy: -540.727 where: short stacking energy: -238.863 Base-Backbone interact. energy: -0.312 local terms energy: -253.618618 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -65.411 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -66.895 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: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -743.896000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.896000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.811033 (E_RNA) where: Base-Base interactions energy: -513.353 where: short stacking energy: -228.342 Base-Backbone interact. energy: -0.253 local terms energy: -231.205612 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -63.573 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -689.530611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.530611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.484180 (E_RNA) where: Base-Base interactions energy: -464.470 where: short stacking energy: -193.189 Base-Backbone interact. energy: -1.234 local terms energy: -229.780491 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -662.530369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.530369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.330695 (E_RNA) where: Base-Base interactions energy: -449.778 where: short stacking energy: -185.638 Base-Backbone interact. energy: -1.396 local terms energy: -212.157077 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1055.018443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.018443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.339087 (E_RNA) where: Base-Base interactions energy: -737.950 where: short stacking energy: -313.260 Base-Backbone interact. energy: 0.103 local terms energy: -319.492299 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -96.040 Dist. restrs. and SS energy: 2.321 (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: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1028.335210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.335210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.877757 (E_RNA) where: Base-Base interactions energy: -717.736 where: short stacking energy: -298.440 Base-Backbone interact. energy: -1.334 local terms energy: -310.807379 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -83.147 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -982.415321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.415321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.876122 (E_RNA) where: Base-Base interactions energy: -680.905 where: short stacking energy: -296.627 Base-Backbone interact. energy: -0.428 local terms energy: -302.543523 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -59.848 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -86.449 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -940.250845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.250845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.752157 (E_RNA) where: Base-Base interactions energy: -652.833 where: short stacking energy: -273.072 Base-Backbone interact. energy: -0.858 local terms energy: -287.061481 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -59.635 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -83.568 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -930.054653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.054653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.108311 (E_RNA) where: Base-Base interactions energy: -651.939 where: short stacking energy: -271.773 Base-Backbone interact. energy: -0.818 local terms energy: -277.350744 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -79.342 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -865.926992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.926992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.443454 (E_RNA) where: Base-Base interactions energy: -586.677 where: short stacking energy: -251.971 Base-Backbone interact. energy: -0.753 local terms energy: -279.013705 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -75.764 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -756.789224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.789224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.795942 (E_RNA) where: Base-Base interactions energy: -518.587 where: short stacking energy: -223.855 Base-Backbone interact. energy: -0.826 local terms energy: -239.383109 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -747.717518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.717518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.092132 (E_RNA) where: Base-Base interactions energy: -504.860 where: short stacking energy: -221.202 Base-Backbone interact. energy: -2.541 local terms energy: -243.691013 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: 3.375 (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: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -712.938407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.938407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.816413 (E_RNA) where: Base-Base interactions energy: -488.847 where: short stacking energy: -200.714 Base-Backbone interact. energy: -1.659 local terms energy: -225.309944 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 2.878 (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: 471 Temperature: 1.350000 Total energy: -656.399794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.399794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.547908 (E_RNA) where: Base-Base interactions energy: -447.746 where: short stacking energy: -188.756 Base-Backbone interact. energy: -0.055 local terms energy: -209.747237 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1051.739143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.739143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.869326 (E_RNA) where: Base-Base interactions energy: -721.727 where: short stacking energy: -317.607 Base-Backbone interact. energy: -1.251 local terms energy: -331.892136 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -71.149 flat angles P-C4'-P energy: -46.966 tors. eta vs tors. theta energy: -90.837 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1023.336428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.336428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.530696 (E_RNA) where: Base-Base interactions energy: -710.635 where: short stacking energy: -307.866 Base-Backbone interact. energy: -2.235 local terms energy: -312.660637 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -65.630 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -88.038 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -978.188812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.188812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.464411 (E_RNA) where: Base-Base interactions energy: -678.447 where: short stacking energy: -297.328 Base-Backbone interact. energy: -1.153 local terms energy: -298.864824 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -59.903 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -83.369 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -951.434162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.434162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.124221 (E_RNA) where: Base-Base interactions energy: -668.413 where: short stacking energy: -289.799 Base-Backbone interact. energy: -1.602 local terms energy: -283.109346 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -78.009 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: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -955.551775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.551775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.279193 (E_RNA) where: Base-Base interactions energy: -664.750 where: short stacking energy: -287.607 Base-Backbone interact. energy: -0.857 local terms energy: -290.672513 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -76.093 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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -847.138787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.138787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.763448 (E_RNA) where: Base-Base interactions energy: -589.707 where: short stacking energy: -240.977 Base-Backbone interact. energy: -0.215 local terms energy: -257.841002 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -801.724294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.724294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.015118 (E_RNA) where: Base-Base interactions energy: -545.816 where: short stacking energy: -234.106 Base-Backbone interact. energy: -1.209 local terms energy: -254.989959 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -60.077 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -742.084402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.084402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.206712 (E_RNA) where: Base-Base interactions energy: -491.498 where: short stacking energy: -224.795 Base-Backbone interact. energy: -0.536 local terms energy: -251.173465 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -62.830 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -691.347309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.347309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.434049 (E_RNA) where: Base-Base interactions energy: -479.971 where: short stacking energy: -194.228 Base-Backbone interact. energy: -0.421 local terms energy: -214.042548 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 3.087 (S_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: 472 Temperature: 1.350000 Total energy: -661.863289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.863289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.170774 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -187.352 Base-Backbone interact. energy: -2.717 local terms energy: -217.995116 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -43.595 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: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1050.478840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.478840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.271362 (E_RNA) where: Base-Base interactions energy: -731.211 where: short stacking energy: -309.272 Base-Backbone interact. energy: 0.629 local terms energy: -322.689573 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -91.444 Dist. restrs. and SS energy: 2.793 (S_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: 473 Temperature: 0.950000 Total energy: -984.226533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.226533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.017600 (E_RNA) where: Base-Base interactions energy: -678.525 where: short stacking energy: -293.106 Base-Backbone interact. energy: 1.150 local terms energy: -307.643170 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -64.894 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -88.618 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: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -995.628974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.628974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.612886 (E_RNA) where: Base-Base interactions energy: -695.295 where: short stacking energy: -294.075 Base-Backbone interact. energy: -3.339 local terms energy: -298.978291 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -68.167 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -88.376 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -952.625590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.625590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.225839 (E_RNA) where: Base-Base interactions energy: -658.135 where: short stacking energy: -277.245 Base-Backbone interact. energy: -1.019 local terms energy: -296.071688 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -82.734 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -943.917221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.917221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.510258 (E_RNA) where: Base-Base interactions energy: -666.733 where: short stacking energy: -278.539 Base-Backbone interact. energy: -0.683 local terms energy: -277.094123 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -69.259 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -80.581 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -848.432775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.432775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.225557 (E_RNA) where: Base-Base interactions energy: -595.227 where: short stacking energy: -262.966 Base-Backbone interact. energy: -0.429 local terms energy: -253.570347 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -72.532 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: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -813.916592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.916592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.118722 (E_RNA) where: Base-Base interactions energy: -579.421 where: short stacking energy: -256.427 Base-Backbone interact. energy: -1.079 local terms energy: -233.618406 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -709.142015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.142015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.799795 (E_RNA) where: Base-Base interactions energy: -482.031 where: short stacking energy: -206.671 Base-Backbone interact. energy: -0.269 local terms energy: -227.499416 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -716.096029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.096029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.673180 (E_RNA) where: Base-Base interactions energy: -488.922 where: short stacking energy: -208.851 Base-Backbone interact. energy: -1.168 local terms energy: -226.582568 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -668.929651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.929651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.371097 (E_RNA) where: Base-Base interactions energy: -464.145 where: short stacking energy: -191.716 Base-Backbone interact. energy: -0.959 local terms energy: -205.267012 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1059.736900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.736900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.870390 (E_RNA) where: Base-Base interactions energy: -744.288 where: short stacking energy: -313.390 Base-Backbone interact. energy: -1.676 local terms energy: -315.906589 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -66.153 flat angles C4'-P-C4' energy: -66.036 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -87.885 Dist. restrs. and SS energy: 2.133 (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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -997.463036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.463036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.206286 (E_RNA) where: Base-Base interactions energy: -695.799 where: short stacking energy: -306.948 Base-Backbone interact. energy: -2.870 local terms energy: -299.536813 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -91.896 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: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -956.543991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.543991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.024621 (E_RNA) where: Base-Base interactions energy: -683.793 where: short stacking energy: -289.165 Base-Backbone interact. energy: 0.398 local terms energy: -275.630319 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -75.657 Dist. restrs. and SS energy: 2.481 (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: 474 Temperature: 1.050000 Total energy: -989.297532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.297532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.092470 (E_RNA) where: Base-Base interactions energy: -693.658 where: short stacking energy: -286.005 Base-Backbone interact. energy: -1.403 local terms energy: -296.031464 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -60.316 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -85.130 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: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -906.205262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.205262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.011776 (E_RNA) where: Base-Base interactions energy: -614.879 where: short stacking energy: -276.511 Base-Backbone interact. energy: -0.959 local terms energy: -292.174710 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -79.525 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -933.210675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.210675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.674178 (E_RNA) where: Base-Base interactions energy: -651.289 where: short stacking energy: -283.965 Base-Backbone interact. energy: 0.787 local terms energy: -283.171908 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -79.693 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -738.723505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.723505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.998100 (E_RNA) where: Base-Base interactions energy: -517.583 where: short stacking energy: -224.366 Base-Backbone interact. energy: 1.322 local terms energy: -222.737721 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -771.225963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.225963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.161336 (E_RNA) where: Base-Base interactions energy: -515.029 where: short stacking energy: -227.429 Base-Backbone interact. energy: -1.154 local terms energy: -256.977736 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -691.838717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.838717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.532878 (E_RNA) where: Base-Base interactions energy: -458.757 where: short stacking energy: -203.728 Base-Backbone interact. energy: -0.488 local terms energy: -233.287448 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -53.166 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: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -701.562736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.562736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.722923 (E_RNA) where: Base-Base interactions energy: -480.048 where: short stacking energy: -187.965 Base-Backbone interact. energy: -1.349 local terms energy: -222.325210 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1039.758286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.758286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.184494 (E_RNA) where: Base-Base interactions energy: -735.824 where: short stacking energy: -300.453 Base-Backbone interact. energy: -0.425 local terms energy: -305.935699 where: bonds (distance) C4'-P energy: -58.089 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -65.405 flat angles P-C4'-P energy: -46.287 tors. eta vs tors. theta energy: -84.924 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -990.825072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.825072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.393513 (E_RNA) where: Base-Base interactions energy: -685.477 where: short stacking energy: -305.353 Base-Backbone interact. energy: -0.496 local terms energy: -305.420714 where: bonds (distance) C4'-P energy: -60.438 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -60.741 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -85.117 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -943.737080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.737080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.668792 (E_RNA) where: Base-Base interactions energy: -656.524 where: short stacking energy: -272.483 Base-Backbone interact. energy: 3.332 local terms energy: -292.476791 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -61.313 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -84.627 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -973.106378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.106378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.264996 (E_RNA) where: Base-Base interactions energy: -671.219 where: short stacking energy: -270.095 Base-Backbone interact. energy: -2.904 local terms energy: -301.141857 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -85.280 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -897.643653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.643653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.931773 (E_RNA) where: Base-Base interactions energy: -616.263 where: short stacking energy: -261.637 Base-Backbone interact. energy: -1.035 local terms energy: -280.634065 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -63.481 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -69.134 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: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -931.691572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.691572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.830044 (E_RNA) where: Base-Base interactions energy: -641.782 where: short stacking energy: -264.965 Base-Backbone interact. energy: -2.429 local terms energy: -287.619502 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -80.307 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -706.733364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.733364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.142176 (E_RNA) where: Base-Base interactions energy: -474.010 where: short stacking energy: -195.448 Base-Backbone interact. energy: -0.747 local terms energy: -234.384963 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -763.161219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.161219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.941314 (E_RNA) where: Base-Base interactions energy: -531.465 where: short stacking energy: -228.527 Base-Backbone interact. energy: -2.302 local terms energy: -231.173511 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: 1.780 (S_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: 475 Temperature: 1.300000 Total energy: -674.730097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.730097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.663532 (E_RNA) where: Base-Base interactions energy: -460.385 where: short stacking energy: -193.941 Base-Backbone interact. energy: -1.242 local terms energy: -215.036578 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -666.710600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.710600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.441375 (E_RNA) where: Base-Base interactions energy: -458.141 where: short stacking energy: -201.659 Base-Backbone interact. energy: -1.539 local terms energy: -208.761369 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1048.922906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.922906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.213049 (E_RNA) where: Base-Base interactions energy: -725.546 where: short stacking energy: -311.031 Base-Backbone interact. energy: -0.974 local terms energy: -324.692943 where: bonds (distance) C4'-P energy: -61.485 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -65.940 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -92.714 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: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1001.971496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.971496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.232374 (E_RNA) where: Base-Base interactions energy: -698.449 where: short stacking energy: -299.487 Base-Backbone interact. energy: -0.109 local terms energy: -303.674664 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -48.403 tors. eta vs tors. theta energy: -88.402 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -987.331249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.331249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.292757 (E_RNA) where: Base-Base interactions energy: -692.521 where: short stacking energy: -282.774 Base-Backbone interact. energy: -1.670 local terms energy: -295.102114 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -79.035 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -936.630871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.630871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.435389 (E_RNA) where: Base-Base interactions energy: -634.547 where: short stacking energy: -263.740 Base-Backbone interact. energy: -0.823 local terms energy: -303.064925 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -74.877 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -923.492779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.492779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.010464 (E_RNA) where: Base-Base interactions energy: -643.562 where: short stacking energy: -277.478 Base-Backbone interact. energy: -1.206 local terms energy: -279.241706 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -59.507 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -82.132 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -900.033668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.033668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.467366 (E_RNA) where: Base-Base interactions energy: -632.856 where: short stacking energy: -266.813 Base-Backbone interact. energy: -0.904 local terms energy: -266.707244 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -77.758 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: 476 Temperature: 1.200000 Total energy: -770.953953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.953953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.257608 (E_RNA) where: Base-Base interactions energy: -523.283 where: short stacking energy: -221.633 Base-Backbone interact. energy: -1.591 local terms energy: -246.383607 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -711.524997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.524997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.951920 (E_RNA) where: Base-Base interactions energy: -480.656 where: short stacking energy: -204.169 Base-Backbone interact. energy: 1.313 local terms energy: -233.608701 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -727.606178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.606178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.459101 (E_RNA) where: Base-Base interactions energy: -484.507 where: short stacking energy: -211.834 Base-Backbone interact. energy: -0.385 local terms energy: -245.567166 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 2.853 (S_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: 476 Temperature: 1.350000 Total energy: -718.606568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.606568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.175867 (E_RNA) where: Base-Base interactions energy: -485.338 where: short stacking energy: -206.901 Base-Backbone interact. energy: -0.998 local terms energy: -232.839318 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -53.416 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1031.960138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.960138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.725161 (E_RNA) where: Base-Base interactions energy: -721.329 where: short stacking energy: -313.912 Base-Backbone interact. energy: -0.980 local terms energy: -312.415831 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -64.405 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -95.138 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -991.453240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.453240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.120234 (E_RNA) where: Base-Base interactions energy: -681.932 where: short stacking energy: -301.272 Base-Backbone interact. energy: -0.338 local terms energy: -309.850900 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -89.002 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: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1001.894772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.894772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.480323 (E_RNA) where: Base-Base interactions energy: -704.200 where: short stacking energy: -307.780 Base-Backbone interact. energy: -0.722 local terms energy: -299.557953 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -61.907 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -87.757 Dist. restrs. and SS energy: 2.586 (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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -941.063584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.063584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.171938 (E_RNA) where: Base-Base interactions energy: -661.128 where: short stacking energy: -282.792 Base-Backbone interact. energy: -2.077 local terms energy: -279.966431 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -75.629 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -935.407880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.407880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.872876 (E_RNA) where: Base-Base interactions energy: -649.521 where: short stacking energy: -277.911 Base-Backbone interact. energy: 0.158 local terms energy: -286.509604 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -79.663 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: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -910.351223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.351223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.948889 (E_RNA) where: Base-Base interactions energy: -646.326 where: short stacking energy: -280.585 Base-Backbone interact. energy: -1.164 local terms energy: -263.459474 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -80.731 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -780.517103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.517103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.807349 (E_RNA) where: Base-Base interactions energy: -512.226 where: short stacking energy: -220.939 Base-Backbone interact. energy: -1.320 local terms energy: -267.261007 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -59.595 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -717.948509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.948509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.584128 (E_RNA) where: Base-Base interactions energy: -500.441 where: short stacking energy: -220.925 Base-Backbone interact. energy: -0.193 local terms energy: -219.950033 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 2.636 (S_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: 477 Temperature: 1.300000 Total energy: -699.812968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.812968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.793773 (E_RNA) where: Base-Base interactions energy: -472.380 where: short stacking energy: -194.635 Base-Backbone interact. energy: -2.464 local terms energy: -226.949779 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -697.872839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.872839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.586403 (E_RNA) where: Base-Base interactions energy: -470.538 where: short stacking energy: -209.187 Base-Backbone interact. energy: -0.588 local terms energy: -228.460417 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1043.065292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.065292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.829011 (E_RNA) where: Base-Base interactions energy: -717.382 where: short stacking energy: -310.914 Base-Backbone interact. energy: -1.038 local terms energy: -326.409023 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -70.061 flat angles P-C4'-P energy: -47.100 tors. eta vs tors. theta energy: -95.933 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1010.819878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.819878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.110030 (E_RNA) where: Base-Base interactions energy: -697.529 where: short stacking energy: -305.555 Base-Backbone interact. energy: -0.939 local terms energy: -312.642403 where: bonds (distance) C4'-P energy: -60.069 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -89.731 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: 478 Temperature: 1.000000 Total energy: -989.466967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.466967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.169113 (E_RNA) where: Base-Base interactions energy: -680.828 where: short stacking energy: -286.169 Base-Backbone interact. energy: -1.251 local terms energy: -310.089848 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -62.856 flat angles P-C4'-P energy: -50.075 tors. eta vs tors. theta energy: -87.675 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -931.764874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.764874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.395069 (E_RNA) where: Base-Base interactions energy: -647.027 where: short stacking energy: -281.934 Base-Backbone interact. energy: -3.534 local terms energy: -282.833945 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -76.718 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -947.376067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.376067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.961801 (E_RNA) where: Base-Base interactions energy: -655.334 where: short stacking energy: -276.030 Base-Backbone interact. energy: 0.082 local terms energy: -292.709921 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -65.251 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -77.435 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: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -867.075901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.075901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.730068 (E_RNA) where: Base-Base interactions energy: -597.423 where: short stacking energy: -246.578 Base-Backbone interact. energy: -1.260 local terms energy: -269.047761 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -71.572 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: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -813.786753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.786753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.393331 (E_RNA) where: Base-Base interactions energy: -566.955 where: short stacking energy: -239.590 Base-Backbone interact. energy: -1.898 local terms energy: -245.540659 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -744.481021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.481021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.314440 (E_RNA) where: Base-Base interactions energy: -493.611 where: short stacking energy: -218.880 Base-Backbone interact. energy: 1.242 local terms energy: -254.945325 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -64.649 Dist. restrs. and SS energy: 2.833 (S_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: 478 Temperature: 1.300000 Total energy: -688.607291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.607291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.926137 (E_RNA) where: Base-Base interactions energy: -477.910 where: short stacking energy: -203.130 Base-Backbone interact. energy: 6.370 local terms energy: -219.386478 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -688.612280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.612280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.286856 (E_RNA) where: Base-Base interactions energy: -463.398 where: short stacking energy: -192.892 Base-Backbone interact. energy: -0.343 local terms energy: -226.546385 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -52.254 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: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1035.045332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.045332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.161083 (E_RNA) where: Base-Base interactions energy: -717.048 where: short stacking energy: -305.199 Base-Backbone interact. energy: -2.716 local terms energy: -318.396644 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -64.019 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -93.531 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1022.359779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.359779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.272180 (E_RNA) where: Base-Base interactions energy: -718.390 where: short stacking energy: -307.251 Base-Backbone interact. energy: -0.524 local terms energy: -305.357625 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -65.448 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -92.393 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1005.616684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.616684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.974432 (E_RNA) where: Base-Base interactions energy: -700.743 where: short stacking energy: -299.267 Base-Backbone interact. energy: -1.282 local terms energy: -303.949998 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -66.446 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -88.145 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: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -971.963312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.963312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.242016 (E_RNA) where: Base-Base interactions energy: -664.861 where: short stacking energy: -281.815 Base-Backbone interact. energy: -2.002 local terms energy: -305.378179 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -84.026 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -918.509774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.509774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.805919 (E_RNA) where: Base-Base interactions energy: -644.095 where: short stacking energy: -270.049 Base-Backbone interact. energy: -2.138 local terms energy: -274.572736 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -79.373 Dist. restrs. and SS energy: 2.296 (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: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -856.654552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.654552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.036108 (E_RNA) where: Base-Base interactions energy: -595.795 where: short stacking energy: -242.367 Base-Backbone interact. energy: -0.087 local terms energy: -261.153395 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -65.846 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -769.390983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.390983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.161116 (E_RNA) where: Base-Base interactions energy: -519.133 where: short stacking energy: -221.938 Base-Backbone interact. energy: -0.277 local terms energy: -250.751219 where: bonds (distance) C4'-P energy: -62.094 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -55.020 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: 479 Temperature: 1.250000 Total energy: -749.337245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.337245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.372880 (E_RNA) where: Base-Base interactions energy: -494.334 where: short stacking energy: -212.224 Base-Backbone interact. energy: -0.658 local terms energy: -255.380890 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -55.884 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -57.552 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -702.111064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.111064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.370225 (E_RNA) where: Base-Base interactions energy: -466.390 where: short stacking energy: -204.537 Base-Backbone interact. energy: 2.939 local terms energy: -240.919242 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -669.748754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.748754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.519054 (E_RNA) where: Base-Base interactions energy: -457.992 where: short stacking energy: -177.980 Base-Backbone interact. energy: -1.238 local terms energy: -215.289216 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1031.001648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.001648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.837976 (E_RNA) where: Base-Base interactions energy: -723.003 where: short stacking energy: -301.306 Base-Backbone interact. energy: -0.853 local terms energy: -308.981933 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -66.861 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -88.442 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1033.194617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.194617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.776684 (E_RNA) where: Base-Base interactions energy: -715.389 where: short stacking energy: -308.090 Base-Backbone interact. energy: -0.085 local terms energy: -319.302990 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -63.628 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -94.507 Dist. restrs. and SS energy: 1.582 (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: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -992.033537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.033537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.802557 (E_RNA) where: Base-Base interactions energy: -687.373 where: short stacking energy: -304.678 Base-Backbone interact. energy: 1.986 local terms energy: -307.415285 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -88.767 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -971.042474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.042474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.550425 (E_RNA) where: Base-Base interactions energy: -695.763 where: short stacking energy: -292.885 Base-Backbone interact. energy: -0.694 local terms energy: -275.093388 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -82.936 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -924.719344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.719344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.125726 (E_RNA) where: Base-Base interactions energy: -655.237 where: short stacking energy: -274.744 Base-Backbone interact. energy: -0.072 local terms energy: -271.816584 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -80.053 Dist. restrs. and SS energy: 2.406 (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: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -866.513804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.513804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.127030 (E_RNA) where: Base-Base interactions energy: -604.494 where: short stacking energy: -233.492 Base-Backbone interact. energy: -1.262 local terms energy: -263.370393 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -756.264146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.264146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.962281 (E_RNA) where: Base-Base interactions energy: -531.634 where: short stacking energy: -232.366 Base-Backbone interact. energy: -1.449 local terms energy: -223.879164 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -57.912 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -729.110283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.110283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.795609 (E_RNA) where: Base-Base interactions energy: -480.994 where: short stacking energy: -192.411 Base-Backbone interact. energy: -1.317 local terms energy: -247.483954 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -56.700 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: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -688.156047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.156047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.808400 (E_RNA) where: Base-Base interactions energy: -475.455 where: short stacking energy: -189.210 Base-Backbone interact. energy: 2.074 local terms energy: -216.427163 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -708.511805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.511805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.252531 (E_RNA) where: Base-Base interactions energy: -496.474 where: short stacking energy: -198.497 Base-Backbone interact. energy: -0.122 local terms energy: -213.656959 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1030.097345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.097345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.708616 (E_RNA) where: Base-Base interactions energy: -727.971 where: short stacking energy: -300.575 Base-Backbone interact. energy: -0.080 local terms energy: -303.657675 where: bonds (distance) C4'-P energy: -56.798 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -83.459 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1032.075669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.075669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.683984 (E_RNA) where: Base-Base interactions energy: -735.017 where: short stacking energy: -320.565 Base-Backbone interact. energy: -1.958 local terms energy: -297.709179 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -50.309 tors. eta vs tors. theta energy: -83.110 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -972.231371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.231371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.921773 (E_RNA) where: Base-Base interactions energy: -668.595 where: short stacking energy: -298.638 Base-Backbone interact. energy: -0.697 local terms energy: -303.630291 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -68.520 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -87.441 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: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -957.096817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.096817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.508380 (E_RNA) where: Base-Base interactions energy: -666.105 where: short stacking energy: -279.546 Base-Backbone interact. energy: -0.893 local terms energy: -290.510565 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -64.002 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -81.778 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -929.905426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.905426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.904580 (E_RNA) where: Base-Base interactions energy: -643.376 where: short stacking energy: -267.038 Base-Backbone interact. energy: 0.954 local terms energy: -289.482474 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -81.410 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -889.464522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.464522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.448466 (E_RNA) where: Base-Base interactions energy: -637.201 where: short stacking energy: -251.409 Base-Backbone interact. energy: 4.945 local terms energy: -260.192128 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -61.477 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -71.025 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -758.534456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.534456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.883696 (E_RNA) where: Base-Base interactions energy: -515.612 where: short stacking energy: -218.684 Base-Backbone interact. energy: 2.472 local terms energy: -245.744083 where: bonds (distance) C4'-P energy: -55.435 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -61.814 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -724.823295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.823295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.240801 (E_RNA) where: Base-Base interactions energy: -487.622 where: short stacking energy: -211.937 Base-Backbone interact. energy: -0.001 local terms energy: -238.617502 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -53.442 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -700.372756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.372756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.568107 (E_RNA) where: Base-Base interactions energy: -489.213 where: short stacking energy: -205.049 Base-Backbone interact. energy: -1.560 local terms energy: -211.795401 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -53.796 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -636.641677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.641677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.428199 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -172.963 Base-Backbone interact. energy: 1.135 local terms energy: -226.805604 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1000.311160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.311160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.952415 (E_RNA) where: Base-Base interactions energy: -694.308 where: short stacking energy: -299.123 Base-Backbone interact. energy: -1.719 local terms energy: -306.924685 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -86.815 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1022.656685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.656685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.301995 (E_RNA) where: Base-Base interactions energy: -713.061 where: short stacking energy: -288.471 Base-Backbone interact. energy: -1.456 local terms energy: -309.784754 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -63.867 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -85.326 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -993.875488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.875488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.329855 (E_RNA) where: Base-Base interactions energy: -685.563 where: short stacking energy: -305.581 Base-Backbone interact. energy: -1.280 local terms energy: -307.486493 where: bonds (distance) C4'-P energy: -61.921 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -88.805 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: 482 Temperature: 1.050000 Total energy: -960.396801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.396801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.981139 (E_RNA) where: Base-Base interactions energy: -671.493 where: short stacking energy: -290.995 Base-Backbone interact. energy: 1.555 local terms energy: -291.042925 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -62.264 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -84.051 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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -923.449900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.449900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.376481 (E_RNA) where: Base-Base interactions energy: -643.574 where: short stacking energy: -266.325 Base-Backbone interact. energy: -0.903 local terms energy: -282.899592 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -54.722 flat angles C4'-P-C4' energy: -64.025 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -78.944 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -932.277637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.277637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.847237 (E_RNA) where: Base-Base interactions energy: -643.370 where: short stacking energy: -268.999 Base-Backbone interact. energy: -0.953 local terms energy: -288.524091 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -81.033 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -759.891415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.891415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.356333 (E_RNA) where: Base-Base interactions energy: -524.610 where: short stacking energy: -219.442 Base-Backbone interact. energy: 2.139 local terms energy: -237.885718 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -49.551 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -732.219266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.219266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.728808 (E_RNA) where: Base-Base interactions energy: -521.551 where: short stacking energy: -229.539 Base-Backbone interact. energy: 1.331 local terms energy: -212.509343 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -59.312 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: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -718.901715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.901715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.050553 (E_RNA) where: Base-Base interactions energy: -499.814 where: short stacking energy: -213.252 Base-Backbone interact. energy: -1.621 local terms energy: -218.615578 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -53.124 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: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -671.310783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.310783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.047460 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -174.177 Base-Backbone interact. energy: -1.184 local terms energy: -233.537821 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1019.963603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.963603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.949005 (E_RNA) where: Base-Base interactions energy: -702.295 where: short stacking energy: -293.422 Base-Backbone interact. energy: -0.935 local terms energy: -318.718858 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -67.628 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -87.511 Dist. restrs. and SS energy: 1.985 (S_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: 483 Temperature: 0.950000 Total energy: -1036.641461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.641461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.504031 (E_RNA) where: Base-Base interactions energy: -733.263 where: short stacking energy: -303.644 Base-Backbone interact. energy: -1.388 local terms energy: -303.853804 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -94.797 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1000.646346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.646346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.702028 (E_RNA) where: Base-Base interactions energy: -689.958 where: short stacking energy: -298.121 Base-Backbone interact. energy: -1.734 local terms energy: -310.009992 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -67.428 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -91.168 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -971.361687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.361687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.789571 (E_RNA) where: Base-Base interactions energy: -666.913 where: short stacking energy: -286.808 Base-Backbone interact. energy: -0.603 local terms energy: -304.273552 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -67.947 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -81.933 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: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -929.716724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.716724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.114904 (E_RNA) where: Base-Base interactions energy: -661.200 where: short stacking energy: -257.146 Base-Backbone interact. energy: -1.116 local terms energy: -269.799097 where: bonds (distance) C4'-P energy: -56.813 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -71.783 Dist. restrs. and SS energy: 2.398 (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: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -918.752522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.752522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.337608 (E_RNA) where: Base-Base interactions energy: -633.947 where: short stacking energy: -277.907 Base-Backbone interact. energy: -0.144 local terms energy: -287.247160 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -77.859 Dist. restrs. and SS energy: 2.585 (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: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -782.565153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.565153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.006477 (E_RNA) where: Base-Base interactions energy: -537.734 where: short stacking energy: -226.635 Base-Backbone interact. energy: -0.149 local terms energy: -247.123585 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -60.825 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -53.586 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: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -710.353602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.353602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.483301 (E_RNA) where: Base-Base interactions energy: -475.641 where: short stacking energy: -211.918 Base-Backbone interact. energy: 0.217 local terms energy: -242.059683 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -57.463 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -710.682231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.682231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.413549 (E_RNA) where: Base-Base interactions energy: -481.292 where: short stacking energy: -218.038 Base-Backbone interact. energy: -1.322 local terms energy: -228.799508 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -58.562 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: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -710.712379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.712379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.181724 (E_RNA) where: Base-Base interactions energy: -489.909 where: short stacking energy: -207.338 Base-Backbone interact. energy: -0.108 local terms energy: -223.165297 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1054.141971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.141971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.977003 (E_RNA) where: Base-Base interactions energy: -736.429 where: short stacking energy: -305.786 Base-Backbone interact. energy: -2.885 local terms energy: -316.663167 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -51.369 tors. eta vs tors. theta energy: -93.556 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1027.075186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.075186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.936654 (E_RNA) where: Base-Base interactions energy: -723.086 where: short stacking energy: -309.135 Base-Backbone interact. energy: 0.528 local terms energy: -306.377967 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -67.714 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -86.265 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -992.022001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.022001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.190482 (E_RNA) where: Base-Base interactions energy: -688.715 where: short stacking energy: -289.986 Base-Backbone interact. energy: -0.910 local terms energy: -302.565530 where: bonds (distance) C4'-P energy: -56.902 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -63.969 flat angles P-C4'-P energy: -47.925 tors. eta vs tors. theta energy: -81.393 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -956.698195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.698195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.131053 (E_RNA) where: Base-Base interactions energy: -672.048 where: short stacking energy: -286.047 Base-Backbone interact. energy: -0.587 local terms energy: -284.495566 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -63.029 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -88.963 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -943.153088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.153088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.736676 (E_RNA) where: Base-Base interactions energy: -663.321 where: short stacking energy: -273.041 Base-Backbone interact. energy: 0.688 local terms energy: -285.103523 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -79.071 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -903.549864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.549864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.203632 (E_RNA) where: Base-Base interactions energy: -623.968 where: short stacking energy: -274.697 Base-Backbone interact. energy: -1.205 local terms energy: -280.030718 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -79.178 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -791.172125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.172125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.544070 (E_RNA) where: Base-Base interactions energy: -549.316 where: short stacking energy: -220.313 Base-Backbone interact. energy: -2.411 local terms energy: -240.817130 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: 1.372 (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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -762.292430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.292430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.814757 (E_RNA) where: Base-Base interactions energy: -540.789 where: short stacking energy: -233.235 Base-Backbone interact. energy: -1.610 local terms energy: -220.416429 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -62.173 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: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -678.598085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.598085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.230123 (E_RNA) where: Base-Base interactions energy: -453.343 where: short stacking energy: -210.207 Base-Backbone interact. energy: -0.420 local terms energy: -226.466966 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -53.422 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -718.195016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.195016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.379241 (E_RNA) where: Base-Base interactions energy: -478.862 where: short stacking energy: -215.582 Base-Backbone interact. energy: -0.946 local terms energy: -240.571421 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -62.345 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1044.677251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.677251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.133191 (E_RNA) where: Base-Base interactions energy: -726.710 where: short stacking energy: -304.598 Base-Backbone interact. energy: -0.749 local terms energy: -319.674337 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -60.665 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -87.511 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1024.330217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.330217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.402506 (E_RNA) where: Base-Base interactions energy: -731.446 where: short stacking energy: -305.716 Base-Backbone interact. energy: -1.220 local terms energy: -293.737126 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -83.723 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -985.938010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.938010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.316159 (E_RNA) where: Base-Base interactions energy: -690.858 where: short stacking energy: -297.382 Base-Backbone interact. energy: -0.735 local terms energy: -294.722876 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -80.748 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: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -955.797313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.797313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.444781 (E_RNA) where: Base-Base interactions energy: -669.523 where: short stacking energy: -280.580 Base-Backbone interact. energy: -1.728 local terms energy: -289.193583 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -80.651 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -916.618351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.618351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.138921 (E_RNA) where: Base-Base interactions energy: -640.035 where: short stacking energy: -262.698 Base-Backbone interact. energy: -0.182 local terms energy: -277.921740 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -78.774 Dist. restrs. and SS energy: 1.521 (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: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -874.803258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.803258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.271263 (E_RNA) where: Base-Base interactions energy: -611.475 where: short stacking energy: -263.428 Base-Backbone interact. energy: -0.528 local terms energy: -265.268274 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -76.536 Dist. restrs. and SS energy: 2.468 (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: 485 Temperature: 1.200000 Total energy: -798.362813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.362813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.881839 (E_RNA) where: Base-Base interactions energy: -547.443 where: short stacking energy: -251.299 Base-Backbone interact. energy: -1.327 local terms energy: -250.111498 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -71.454 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: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -752.844144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.844144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.611574 (E_RNA) where: Base-Base interactions energy: -514.535 where: short stacking energy: -229.353 Base-Backbone interact. energy: -1.111 local terms energy: -237.965690 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -63.361 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: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -666.340855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.340855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.300397 (E_RNA) where: Base-Base interactions energy: -446.309 where: short stacking energy: -195.185 Base-Backbone interact. energy: -0.875 local terms energy: -221.116286 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -715.741011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.741011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.031053 (E_RNA) where: Base-Base interactions energy: -503.984 where: short stacking energy: -204.864 Base-Backbone interact. energy: -0.581 local terms energy: -212.466040 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1029.644328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.644328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.316931 (E_RNA) where: Base-Base interactions energy: -727.858 where: short stacking energy: -292.034 Base-Backbone interact. energy: 3.688 local terms energy: -307.146688 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -46.731 tors. eta vs tors. theta energy: -84.805 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1035.551802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.551802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.001431 (E_RNA) where: Base-Base interactions energy: -722.363 where: short stacking energy: -314.765 Base-Backbone interact. energy: -0.503 local terms energy: -315.135446 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -91.357 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -958.965650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.965650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.992705 (E_RNA) where: Base-Base interactions energy: -657.720 where: short stacking energy: -273.969 Base-Backbone interact. energy: 0.263 local terms energy: -305.536398 where: bonds (distance) C4'-P energy: -64.062 bonds (distance) P-C4' energy: -65.666 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -78.574 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -960.897387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.897387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.345153 (E_RNA) where: Base-Base interactions energy: -667.165 where: short stacking energy: -286.137 Base-Backbone interact. energy: -0.911 local terms energy: -293.269510 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -83.036 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: 486 Temperature: 1.100000 Total energy: -898.642768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.642768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.108421 (E_RNA) where: Base-Base interactions energy: -630.781 where: short stacking energy: -267.257 Base-Backbone interact. energy: 0.796 local terms energy: -271.124266 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -48.382 tors. eta vs tors. theta energy: -77.822 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -918.045964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.045964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.897655 (E_RNA) where: Base-Base interactions energy: -632.843 where: short stacking energy: -264.357 Base-Backbone interact. energy: 2.681 local terms energy: -288.735805 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -68.214 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -81.761 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -767.888306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.888306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.404762 (E_RNA) where: Base-Base interactions energy: -518.827 where: short stacking energy: -214.829 Base-Backbone interact. energy: 0.055 local terms energy: -249.633503 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -56.321 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: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -731.821646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.821646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.105689 (E_RNA) where: Base-Base interactions energy: -490.349 where: short stacking energy: -213.969 Base-Backbone interact. energy: 0.157 local terms energy: -243.913876 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -726.006740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.006740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.336391 (E_RNA) where: Base-Base interactions energy: -515.486 where: short stacking energy: -199.104 Base-Backbone interact. energy: -1.252 local terms energy: -213.598122 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -603.491782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.491782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.685921 (E_RNA) where: Base-Base interactions energy: -397.734 where: short stacking energy: -173.945 Base-Backbone interact. energy: 0.154 local terms energy: -215.105647 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1059.344867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.344867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.933057 (E_RNA) where: Base-Base interactions energy: -748.505 where: short stacking energy: -310.392 Base-Backbone interact. energy: 0.060 local terms energy: -312.487096 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -86.914 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1024.371116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.371116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.045882 (E_RNA) where: Base-Base interactions energy: -736.925 where: short stacking energy: -303.124 Base-Backbone interact. energy: -2.071 local terms energy: -288.050234 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -85.655 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -964.685913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.685913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.948802 (E_RNA) where: Base-Base interactions energy: -662.390 where: short stacking energy: -274.934 Base-Backbone interact. energy: 0.794 local terms energy: -307.353266 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -45.657 tors. eta vs tors. theta energy: -81.392 Dist. restrs. and SS energy: 4.263 (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: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -922.003637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.003637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.263159 (E_RNA) where: Base-Base interactions energy: -639.801 where: short stacking energy: -270.352 Base-Backbone interact. energy: -1.195 local terms energy: -284.266832 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -84.585 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -938.945262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.945262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.880616 (E_RNA) where: Base-Base interactions energy: -630.382 where: short stacking energy: -260.799 Base-Backbone interact. energy: -0.867 local terms energy: -308.630738 where: bonds (distance) C4'-P energy: -58.924 bonds (distance) P-C4' energy: -64.564 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -79.074 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -911.568335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.568335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.074393 (E_RNA) where: Base-Base interactions energy: -634.618 where: short stacking energy: -263.053 Base-Backbone interact. energy: -0.283 local terms energy: -277.173117 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -77.203 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -750.763487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.763487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.039036 (E_RNA) where: Base-Base interactions energy: -515.167 where: short stacking energy: -217.832 Base-Backbone interact. energy: -0.308 local terms energy: -236.564443 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -751.262307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.262307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.301647 (E_RNA) where: Base-Base interactions energy: -517.094 where: short stacking energy: -215.660 Base-Backbone interact. energy: -0.437 local terms energy: -236.770620 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -54.888 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -716.580770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.580770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.038405 (E_RNA) where: Base-Base interactions energy: -499.641 where: short stacking energy: -227.394 Base-Backbone interact. energy: -0.515 local terms energy: -220.882922 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -61.951 Dist. restrs. and SS energy: 4.458 (S_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: 487 Temperature: 1.350000 Total energy: -612.831581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.831581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.351673 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -184.697 Base-Backbone interact. energy: 2.583 local terms energy: -190.136238 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 5.520 (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: 488 Temperature: 0.900000 Total energy: -1071.493521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.493521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.366092 (E_RNA) where: Base-Base interactions energy: -741.503 where: short stacking energy: -313.854 Base-Backbone interact. energy: -1.599 local terms energy: -330.264046 where: bonds (distance) C4'-P energy: -61.349 bonds (distance) P-C4' energy: -61.148 flat angles C4'-P-C4' energy: -71.973 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -88.641 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1011.791360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.791360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.685771 (E_RNA) where: Base-Base interactions energy: -707.092 where: short stacking energy: -300.776 Base-Backbone interact. energy: 1.344 local terms energy: -307.937897 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -85.346 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -965.296360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.296360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.598222 (E_RNA) where: Base-Base interactions energy: -677.855 where: short stacking energy: -283.642 Base-Backbone interact. energy: -0.943 local terms energy: -289.800039 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -77.814 Dist. restrs. and SS energy: 3.302 (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: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -950.099682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.099682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.879517 (E_RNA) where: Base-Base interactions energy: -667.346 where: short stacking energy: -276.694 Base-Backbone interact. energy: -0.250 local terms energy: -284.283032 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -83.189 Dist. restrs. and SS energy: 1.780 (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: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -948.268321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.268321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.374952 (E_RNA) where: Base-Base interactions energy: -664.173 where: short stacking energy: -281.232 Base-Backbone interact. energy: -0.813 local terms energy: -283.388783 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -84.556 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -923.834934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.834934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.474066 (E_RNA) where: Base-Base interactions energy: -637.058 where: short stacking energy: -266.818 Base-Backbone interact. energy: -1.350 local terms energy: -286.065838 where: bonds (distance) C4'-P energy: -56.628 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -66.668 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -71.650 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: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -793.685256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.685256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.571051 (E_RNA) where: Base-Base interactions energy: -527.240 where: short stacking energy: -235.125 Base-Backbone interact. energy: -1.911 local terms energy: -265.419812 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -69.575 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -744.087048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.087048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.154558 (E_RNA) where: Base-Base interactions energy: -495.350 where: short stacking energy: -190.446 Base-Backbone interact. energy: -1.633 local terms energy: -251.171855 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -733.338288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.338288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.322997 (E_RNA) where: Base-Base interactions energy: -514.062 where: short stacking energy: -218.244 Base-Backbone interact. energy: 0.772 local terms energy: -222.033217 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 1.985 (S_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: 488 Temperature: 1.350000 Total energy: -605.279497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.279497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.278541 (E_RNA) where: Base-Base interactions energy: -407.711 where: short stacking energy: -178.587 Base-Backbone interact. energy: -1.346 local terms energy: -208.221153 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 11.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1045.066301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.066301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.423255 (E_RNA) where: Base-Base interactions energy: -723.152 where: short stacking energy: -314.716 Base-Backbone interact. energy: -0.753 local terms energy: -323.519237 where: bonds (distance) C4'-P energy: -59.018 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -91.251 Dist. restrs. and SS energy: 2.357 (S_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: 489 Temperature: 0.950000 Total energy: -1031.484679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.484679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.791945 (E_RNA) where: Base-Base interactions energy: -713.013 where: short stacking energy: -294.591 Base-Backbone interact. energy: -1.191 local terms energy: -319.587497 where: bonds (distance) C4'-P energy: -60.315 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -90.190 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -948.242282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.242282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.022518 (E_RNA) where: Base-Base interactions energy: -648.423 where: short stacking energy: -288.512 Base-Backbone interact. energy: -0.231 local terms energy: -304.368041 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -64.281 flat angles P-C4'-P energy: -49.129 tors. eta vs tors. theta energy: -83.072 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -931.671306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.671306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.249896 (E_RNA) where: Base-Base interactions energy: -650.944 where: short stacking energy: -266.128 Base-Backbone interact. energy: -0.937 local terms energy: -281.368326 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -84.511 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -917.764757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.764757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.078074 (E_RNA) where: Base-Base interactions energy: -648.008 where: short stacking energy: -258.299 Base-Backbone interact. energy: -1.651 local terms energy: -268.418985 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -71.358 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -897.420182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.420182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.710986 (E_RNA) where: Base-Base interactions energy: -632.230 where: short stacking energy: -269.370 Base-Backbone interact. energy: 1.340 local terms energy: -266.820801 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -60.513 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -73.172 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -797.599091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.599091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.384914 (E_RNA) where: Base-Base interactions energy: -557.193 where: short stacking energy: -256.270 Base-Backbone interact. energy: -1.463 local terms energy: -241.729779 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -68.015 Dist. restrs. and SS energy: 2.786 (S_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: 489 Temperature: 1.250000 Total energy: -739.058698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.058698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.297975 (E_RNA) where: Base-Base interactions energy: -513.491 where: short stacking energy: -215.908 Base-Backbone interact. energy: -1.270 local terms energy: -229.536999 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -61.561 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -722.620281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.620281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.075639 (E_RNA) where: Base-Base interactions energy: -487.512 where: short stacking energy: -203.587 Base-Backbone interact. energy: 0.911 local terms energy: -236.475279 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -52.992 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: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -651.778421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.778421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.040614 (E_RNA) where: Base-Base interactions energy: -455.313 where: short stacking energy: -192.849 Base-Backbone interact. energy: -1.133 local terms energy: -199.594588 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1036.411065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.411065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.266695 (E_RNA) where: Base-Base interactions energy: -720.941 where: short stacking energy: -305.036 Base-Backbone interact. energy: -0.866 local terms energy: -316.459351 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -90.792 Dist. restrs. and SS energy: 1.856 (S_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: 490 Temperature: 0.950000 Total energy: -1039.530166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.530166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.034021 (E_RNA) where: Base-Base interactions energy: -731.527 where: short stacking energy: -295.397 Base-Backbone interact. energy: -1.782 local terms energy: -308.725321 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -62.516 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -85.306 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -968.471327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.471327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.468464 (E_RNA) where: Base-Base interactions energy: -674.528 where: short stacking energy: -288.104 Base-Backbone interact. energy: 0.280 local terms energy: -298.220325 where: bonds (distance) C4'-P energy: -58.026 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -62.355 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -82.347 Dist. restrs. and SS energy: 3.997 (S_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: 490 Temperature: 1.050000 Total energy: -940.115928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.115928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.358581 (E_RNA) where: Base-Base interactions energy: -666.861 where: short stacking energy: -279.512 Base-Backbone interact. energy: -1.010 local terms energy: -274.488149 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -79.129 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -918.853593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.853593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.221073 (E_RNA) where: Base-Base interactions energy: -641.292 where: short stacking energy: -275.533 Base-Backbone interact. energy: -1.418 local terms energy: -276.510851 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -79.163 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -878.758336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.758336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.907366 (E_RNA) where: Base-Base interactions energy: -607.222 where: short stacking energy: -253.726 Base-Backbone interact. energy: -0.760 local terms energy: -273.924586 where: bonds (distance) C4'-P energy: -60.192 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -74.952 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -773.135797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.135797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.012801 (E_RNA) where: Base-Base interactions energy: -528.204 where: short stacking energy: -230.868 Base-Backbone interact. energy: -2.259 local terms energy: -246.550407 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -54.639 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -784.117597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.117597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.089112 (E_RNA) where: Base-Base interactions energy: -552.266 where: short stacking energy: -251.209 Base-Backbone interact. energy: -0.793 local terms energy: -232.029823 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -59.491 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -703.456104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.456104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.641194 (E_RNA) where: Base-Base interactions energy: -477.641 where: short stacking energy: -198.008 Base-Backbone interact. energy: -0.935 local terms energy: -226.065539 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -63.390 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -57.099 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -662.779259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.779259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.372860 (E_RNA) where: Base-Base interactions energy: -460.579 where: short stacking energy: -168.858 Base-Backbone interact. energy: -1.871 local terms energy: -201.922778 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1033.124049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.124049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.082060 (E_RNA) where: Base-Base interactions energy: -723.160 where: short stacking energy: -306.375 Base-Backbone interact. energy: 0.027 local terms energy: -311.949762 where: bonds (distance) C4'-P energy: -59.495 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -65.994 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -84.848 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1035.587286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.587286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.959677 (E_RNA) where: Base-Base interactions energy: -728.074 where: short stacking energy: -299.984 Base-Backbone interact. energy: -1.128 local terms energy: -308.757649 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -72.715 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -85.267 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -954.834765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.834765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.475323 (E_RNA) where: Base-Base interactions energy: -669.645 where: short stacking energy: -286.934 Base-Backbone interact. energy: -1.208 local terms energy: -288.622017 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -75.499 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -946.121439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.121439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.874141 (E_RNA) where: Base-Base interactions energy: -652.620 where: short stacking energy: -281.672 Base-Backbone interact. energy: -0.806 local terms energy: -293.448013 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -65.087 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -81.187 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: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -902.312462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.312462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.483754 (E_RNA) where: Base-Base interactions energy: -634.464 where: short stacking energy: -257.942 Base-Backbone interact. energy: -1.871 local terms energy: -267.148564 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -74.816 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: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -909.762064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.762064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.541206 (E_RNA) where: Base-Base interactions energy: -621.128 where: short stacking energy: -271.726 Base-Backbone interact. energy: -1.187 local terms energy: -288.225906 where: bonds (distance) C4'-P energy: -56.375 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -63.727 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -82.926 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -790.261672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.261672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.794921 (E_RNA) where: Base-Base interactions energy: -543.452 where: short stacking energy: -228.238 Base-Backbone interact. energy: 0.118 local terms energy: -251.461107 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -778.356880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.356880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.677461 (E_RNA) where: Base-Base interactions energy: -536.614 where: short stacking energy: -226.851 Base-Backbone interact. energy: -1.195 local terms energy: -240.868169 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -711.185558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.185558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.472852 (E_RNA) where: Base-Base interactions energy: -475.668 where: short stacking energy: -211.925 Base-Backbone interact. energy: 0.852 local terms energy: -236.656789 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -685.240249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.240249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.949081 (E_RNA) where: Base-Base interactions energy: -473.305 where: short stacking energy: -193.796 Base-Backbone interact. energy: 0.660 local terms energy: -214.304439 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1041.675663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.675663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.897674 (E_RNA) where: Base-Base interactions energy: -722.593 where: short stacking energy: -296.183 Base-Backbone interact. energy: 0.018 local terms energy: -321.323205 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -72.024 flat angles P-C4'-P energy: -48.648 tors. eta vs tors. theta energy: -87.098 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1019.211692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.211692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.169362 (E_RNA) where: Base-Base interactions energy: -715.191 where: short stacking energy: -294.482 Base-Backbone interact. energy: -0.534 local terms energy: -306.444828 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -69.365 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -977.643523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.643523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.794872 (E_RNA) where: Base-Base interactions energy: -666.258 where: short stacking energy: -280.943 Base-Backbone interact. energy: -1.158 local terms energy: -310.379187 where: bonds (distance) C4'-P energy: -63.264 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -65.539 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -85.482 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: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -951.378978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.378978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.011857 (E_RNA) where: Base-Base interactions energy: -661.544 where: short stacking energy: -281.025 Base-Backbone interact. energy: -0.218 local terms energy: -294.249527 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -69.291 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -78.510 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -916.116951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.116951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.670353 (E_RNA) where: Base-Base interactions energy: -627.170 where: short stacking energy: -269.106 Base-Backbone interact. energy: 0.389 local terms energy: -289.889391 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -76.095 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: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -872.771921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.771921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.422234 (E_RNA) where: Base-Base interactions energy: -597.683 where: short stacking energy: -255.629 Base-Backbone interact. energy: -0.586 local terms energy: -275.153426 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -72.005 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -804.418342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.418342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.947154 (E_RNA) where: Base-Base interactions energy: -544.152 where: short stacking energy: -243.791 Base-Backbone interact. energy: -0.848 local terms energy: -259.947387 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -70.631 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: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -758.089080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.089080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.114538 (E_RNA) where: Base-Base interactions energy: -528.647 where: short stacking energy: -214.663 Base-Backbone interact. energy: -1.966 local terms energy: -232.501500 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -717.486255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.486255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.002065 (E_RNA) where: Base-Base interactions energy: -474.842 where: short stacking energy: -215.304 Base-Backbone interact. energy: -1.044 local terms energy: -243.116818 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -60.659 Dist. restrs. and SS energy: 1.516 (S_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: 492 Temperature: 1.350000 Total energy: -675.158927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.158927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.767405 (E_RNA) where: Base-Base interactions energy: -476.931 where: short stacking energy: -198.714 Base-Backbone interact. energy: 0.860 local terms energy: -199.696118 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1035.770399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.770399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.284431 (E_RNA) where: Base-Base interactions energy: -730.435 where: short stacking energy: -290.206 Base-Backbone interact. energy: -2.232 local terms energy: -304.617314 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -48.222 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: 1.514 (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: 493 Temperature: 0.950000 Total energy: -1034.729188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.729188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.858687 (E_RNA) where: Base-Base interactions energy: -717.349 where: short stacking energy: -290.846 Base-Backbone interact. energy: -0.873 local terms energy: -317.636722 where: bonds (distance) C4'-P energy: -59.832 bonds (distance) P-C4' energy: -62.895 flat angles C4'-P-C4' energy: -69.328 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -83.810 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: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -960.318543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.318543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.000775 (E_RNA) where: Base-Base interactions energy: -666.182 where: short stacking energy: -297.133 Base-Backbone interact. energy: -1.365 local terms energy: -293.454411 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -85.304 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: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -944.856454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.856454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.876260 (E_RNA) where: Base-Base interactions energy: -649.324 where: short stacking energy: -268.761 Base-Backbone interact. energy: 0.093 local terms energy: -302.645207 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -62.931 flat angles C4'-P-C4' energy: -64.650 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -79.788 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -915.803754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.803754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.308906 (E_RNA) where: Base-Base interactions energy: -638.065 where: short stacking energy: -278.636 Base-Backbone interact. energy: -3.345 local terms energy: -274.898769 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -81.397 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: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -857.501756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.501756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.468178 (E_RNA) where: Base-Base interactions energy: -592.608 where: short stacking energy: -246.669 Base-Backbone interact. energy: 1.212 local terms energy: -267.072938 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -61.443 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -71.922 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -783.272578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.272578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.601805 (E_RNA) where: Base-Base interactions energy: -537.431 where: short stacking energy: -233.222 Base-Backbone interact. energy: -0.256 local terms energy: -246.914864 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -62.212 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -721.583317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.583317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.924039 (E_RNA) where: Base-Base interactions energy: -487.621 where: short stacking energy: -212.962 Base-Backbone interact. energy: -0.391 local terms energy: -234.911443 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -54.835 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -713.691340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.691340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.409525 (E_RNA) where: Base-Base interactions energy: -499.735 where: short stacking energy: -213.201 Base-Backbone interact. energy: 0.679 local terms energy: -219.354375 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 4.718 (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: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -690.468322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.468322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.845401 (E_RNA) where: Base-Base interactions energy: -470.156 where: short stacking energy: -203.604 Base-Backbone interact. energy: -1.580 local terms energy: -219.108870 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1027.300183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.300183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.845004 (E_RNA) where: Base-Base interactions energy: -724.808 where: short stacking energy: -290.874 Base-Backbone interact. energy: 0.183 local terms energy: -305.220612 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -66.597 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -76.691 Dist. restrs. and SS energy: 2.545 (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: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1032.750538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.750538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.808908 (E_RNA) where: Base-Base interactions energy: -721.419 where: short stacking energy: -299.887 Base-Backbone interact. energy: -1.010 local terms energy: -312.379530 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -68.424 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -964.729812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.729812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.662091 (E_RNA) where: Base-Base interactions energy: -674.944 where: short stacking energy: -288.214 Base-Backbone interact. energy: -0.684 local terms energy: -294.034079 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -80.002 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -953.222289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.222289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.016387 (E_RNA) where: Base-Base interactions energy: -673.201 where: short stacking energy: -287.347 Base-Backbone interact. energy: -2.209 local terms energy: -278.606492 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -65.347 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -75.362 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: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -926.661384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.661384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.478231 (E_RNA) where: Base-Base interactions energy: -646.428 where: short stacking energy: -283.832 Base-Backbone interact. energy: -0.590 local terms energy: -280.460799 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -86.047 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -850.790289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.790289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.239725 (E_RNA) where: Base-Base interactions energy: -592.446 where: short stacking energy: -244.645 Base-Backbone interact. energy: -0.121 local terms energy: -258.672705 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -69.163 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: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -756.975077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.975077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.196471 (E_RNA) where: Base-Base interactions energy: -508.890 where: short stacking energy: -222.893 Base-Backbone interact. energy: -1.156 local terms energy: -248.150346 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -59.712 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -718.040182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.040182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.415204 (E_RNA) where: Base-Base interactions energy: -493.198 where: short stacking energy: -207.378 Base-Backbone interact. energy: -1.108 local terms energy: -227.109346 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -53.580 Dist. restrs. and SS energy: 3.375 (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: 494 Temperature: 1.300000 Total energy: -729.533159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.533159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.245791 (E_RNA) where: Base-Base interactions energy: -497.031 where: short stacking energy: -225.519 Base-Backbone interact. energy: 4.346 local terms energy: -242.560266 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -62.274 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -654.336328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.336328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.308875 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -197.629 Base-Backbone interact. energy: -0.807 local terms energy: -217.297778 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1027.133205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.133205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.453677 (E_RNA) where: Base-Base interactions energy: -721.969 where: short stacking energy: -296.605 Base-Backbone interact. energy: -0.481 local terms energy: -307.004078 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -61.653 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -80.316 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1019.066070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.066070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.353024 (E_RNA) where: Base-Base interactions energy: -705.439 where: short stacking energy: -298.180 Base-Backbone interact. energy: -0.718 local terms energy: -315.195550 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -59.197 flat angles C4'-P-C4' energy: -63.966 flat angles P-C4'-P energy: -46.782 tors. eta vs tors. theta energy: -88.780 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -939.079086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.079086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.942846 (E_RNA) where: Base-Base interactions energy: -639.980 where: short stacking energy: -280.060 Base-Backbone interact. energy: -1.823 local terms energy: -302.140104 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -65.530 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -90.365 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -963.907032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.907032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.035843 (E_RNA) where: Base-Base interactions energy: -656.896 where: short stacking energy: -277.696 Base-Backbone interact. energy: -1.274 local terms energy: -307.866277 where: bonds (distance) C4'-P energy: -63.487 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -84.077 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -941.525750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.525750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.906613 (E_RNA) where: Base-Base interactions energy: -668.982 where: short stacking energy: -292.782 Base-Backbone interact. energy: -2.086 local terms energy: -270.838367 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -58.127 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -76.882 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: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -867.606941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.606941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.033805 (E_RNA) where: Base-Base interactions energy: -598.581 where: short stacking energy: -245.085 Base-Backbone interact. energy: -1.239 local terms energy: -268.214309 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -65.793 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: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -755.629381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.629381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.068859 (E_RNA) where: Base-Base interactions energy: -492.519 where: short stacking energy: -217.361 Base-Backbone interact. energy: 1.241 local terms energy: -265.790857 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -716.248886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.248886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.423206 (E_RNA) where: Base-Base interactions energy: -484.331 where: short stacking energy: -222.255 Base-Backbone interact. energy: -1.005 local terms energy: -235.087105 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -59.690 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -720.044644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.044644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.740932 (E_RNA) where: Base-Base interactions energy: -482.575 where: short stacking energy: -195.401 Base-Backbone interact. energy: -1.443 local terms energy: -236.723168 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -704.568239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.568239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.572820 (E_RNA) where: Base-Base interactions energy: -474.156 where: short stacking energy: -212.937 Base-Backbone interact. energy: -0.794 local terms energy: -231.623069 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1052.404539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.404539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.287170 (E_RNA) where: Base-Base interactions energy: -723.546 where: short stacking energy: -324.647 Base-Backbone interact. energy: -2.176 local terms energy: -328.564481 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -63.076 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -92.733 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1025.695983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.695983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.725852 (E_RNA) where: Base-Base interactions energy: -718.459 where: short stacking energy: -300.645 Base-Backbone interact. energy: -0.505 local terms energy: -308.761391 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -65.235 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -91.550 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -956.243854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.243854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.264364 (E_RNA) where: Base-Base interactions energy: -654.009 where: short stacking energy: -287.549 Base-Backbone interact. energy: -0.649 local terms energy: -304.605863 where: bonds (distance) C4'-P energy: -57.189 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -83.305 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -933.432455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.432455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.582655 (E_RNA) where: Base-Base interactions energy: -645.636 where: short stacking energy: -282.146 Base-Backbone interact. energy: 0.365 local terms energy: -290.312195 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -85.782 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -909.514244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.514244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.929836 (E_RNA) where: Base-Base interactions energy: -638.720 where: short stacking energy: -277.260 Base-Backbone interact. energy: -0.559 local terms energy: -270.651125 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -76.148 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -872.943747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.943747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.398946 (E_RNA) where: Base-Base interactions energy: -613.900 where: short stacking energy: -256.051 Base-Backbone interact. energy: -0.659 local terms energy: -258.839842 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -71.977 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: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -766.662881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.662881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.445983 (E_RNA) where: Base-Base interactions energy: -517.379 where: short stacking energy: -220.342 Base-Backbone interact. energy: -0.793 local terms energy: -252.273610 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -63.388 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -746.052221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.052221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.835871 (E_RNA) where: Base-Base interactions energy: -503.546 where: short stacking energy: -212.421 Base-Backbone interact. energy: -1.155 local terms energy: -243.134935 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -51.998 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: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -737.667892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.667892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.291746 (E_RNA) where: Base-Base interactions energy: -502.190 where: short stacking energy: -216.652 Base-Backbone interact. energy: 1.128 local terms energy: -237.230211 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -51.568 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: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -670.723659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.723659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.492837 (E_RNA) where: Base-Base interactions energy: -445.680 where: short stacking energy: -190.818 Base-Backbone interact. energy: -0.493 local terms energy: -225.319828 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1050.511724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.511724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.852143 (E_RNA) where: Base-Base interactions energy: -739.501 where: short stacking energy: -328.303 Base-Backbone interact. energy: -0.625 local terms energy: -312.726510 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -70.917 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -99.114 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1016.809599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.809599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.018995 (E_RNA) where: Base-Base interactions energy: -706.787 where: short stacking energy: -307.034 Base-Backbone interact. energy: 1.839 local terms energy: -314.071106 where: bonds (distance) C4'-P energy: -59.328 bonds (distance) P-C4' energy: -61.144 flat angles C4'-P-C4' energy: -63.968 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -88.875 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -974.939568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.939568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.577943 (E_RNA) where: Base-Base interactions energy: -656.678 where: short stacking energy: -287.116 Base-Backbone interact. energy: -0.074 local terms energy: -319.826069 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -91.043 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -963.522740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.522740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.872617 (E_RNA) where: Base-Base interactions energy: -663.585 where: short stacking energy: -277.336 Base-Backbone interact. energy: -0.824 local terms energy: -299.463814 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -61.756 flat angles C4'-P-C4' energy: -61.573 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -89.522 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: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -922.376055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.376055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.708404 (E_RNA) where: Base-Base interactions energy: -638.355 where: short stacking energy: -271.757 Base-Backbone interact. energy: -2.424 local terms energy: -281.928962 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -66.952 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -76.883 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: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -848.114235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.114235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.627993 (E_RNA) where: Base-Base interactions energy: -602.654 where: short stacking energy: -248.942 Base-Backbone interact. energy: -0.708 local terms energy: -245.266253 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -68.863 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: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -793.420853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.420853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.353747 (E_RNA) where: Base-Base interactions energy: -539.207 where: short stacking energy: -223.443 Base-Backbone interact. energy: 3.252 local terms energy: -259.398562 where: bonds (distance) C4'-P energy: -55.657 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -61.786 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -707.105455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.105455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.548586 (E_RNA) where: Base-Base interactions energy: -495.473 where: short stacking energy: -209.729 Base-Backbone interact. energy: 2.223 local terms energy: -216.298831 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -763.646548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.646548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.167670 (E_RNA) where: Base-Base interactions energy: -505.419 where: short stacking energy: -213.692 Base-Backbone interact. energy: -2.093 local terms energy: -257.654999 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -56.484 Dist. restrs. and SS energy: 1.521 (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: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -673.991074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.991074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.433999 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -194.521 Base-Backbone interact. energy: 3.421 local terms energy: -235.966506 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -43.717 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1027.842479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.842479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.767110 (E_RNA) where: Base-Base interactions energy: -713.785 where: short stacking energy: -295.717 Base-Backbone interact. energy: -0.074 local terms energy: -315.907350 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -93.111 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1016.535985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.535985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.198420 (E_RNA) where: Base-Base interactions energy: -700.040 where: short stacking energy: -297.973 Base-Backbone interact. energy: -1.568 local terms energy: -317.590558 where: bonds (distance) C4'-P energy: -56.068 bonds (distance) P-C4' energy: -61.392 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -90.249 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -984.949438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.949438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.192267 (E_RNA) where: Base-Base interactions energy: -675.449 where: short stacking energy: -294.945 Base-Backbone interact. energy: -0.299 local terms energy: -309.445110 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -70.720 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -90.471 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: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -944.414600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.414600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.743137 (E_RNA) where: Base-Base interactions energy: -661.564 where: short stacking energy: -286.085 Base-Backbone interact. energy: -0.590 local terms energy: -284.588884 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -81.944 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -946.761794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.761794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.977895 (E_RNA) where: Base-Base interactions energy: -665.164 where: short stacking energy: -279.791 Base-Backbone interact. energy: -1.309 local terms energy: -280.504931 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -79.509 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -870.451328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.451328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.152702 (E_RNA) where: Base-Base interactions energy: -616.460 where: short stacking energy: -256.343 Base-Backbone interact. energy: 0.066 local terms energy: -256.759112 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -76.590 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -791.634626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.634626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.939530 (E_RNA) where: Base-Base interactions energy: -532.213 where: short stacking energy: -237.297 Base-Backbone interact. energy: -1.654 local terms energy: -260.073051 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -740.580855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.580855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.260987 (E_RNA) where: Base-Base interactions energy: -515.589 where: short stacking energy: -216.756 Base-Backbone interact. energy: -1.328 local terms energy: -224.343446 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -52.458 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: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -677.061584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.061584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.756379 (E_RNA) where: Base-Base interactions energy: -454.362 where: short stacking energy: -210.971 Base-Backbone interact. energy: 0.934 local terms energy: -227.328205 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 3.695 (S_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: 498 Temperature: 1.350000 Total energy: -741.774101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.774101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.276403 (E_RNA) where: Base-Base interactions energy: -494.783 where: short stacking energy: -207.025 Base-Backbone interact. energy: -1.589 local terms energy: -245.904717 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1039.814268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.814268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.892963 (E_RNA) where: Base-Base interactions energy: -718.373 where: short stacking energy: -297.310 Base-Backbone interact. energy: -0.733 local terms energy: -323.787231 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -68.125 flat angles P-C4'-P energy: -45.954 tors. eta vs tors. theta energy: -91.351 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -993.757516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.757516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.741947 (E_RNA) where: Base-Base interactions energy: -683.155 where: short stacking energy: -285.194 Base-Backbone interact. energy: 0.974 local terms energy: -313.560794 where: bonds (distance) C4'-P energy: -58.520 bonds (distance) P-C4' energy: -60.192 flat angles C4'-P-C4' energy: -64.986 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -89.349 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1003.558269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.558269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.088446 (E_RNA) where: Base-Base interactions energy: -708.826 where: short stacking energy: -312.340 Base-Backbone interact. energy: -1.059 local terms energy: -296.203325 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -62.124 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -87.527 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -942.453421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.453421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.994692 (E_RNA) where: Base-Base interactions energy: -659.567 where: short stacking energy: -289.223 Base-Backbone interact. energy: -0.902 local terms energy: -282.526552 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -44.499 tors. eta vs tors. theta energy: -74.071 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -942.966714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.966714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.931463 (E_RNA) where: Base-Base interactions energy: -644.846 where: short stacking energy: -285.170 Base-Backbone interact. energy: -0.308 local terms energy: -299.777226 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -62.718 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -87.763 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -802.980999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.980999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.902571 (E_RNA) where: Base-Base interactions energy: -546.336 where: short stacking energy: -239.737 Base-Backbone interact. energy: -0.794 local terms energy: -258.773000 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -65.093 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -823.581199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.581199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.736006 (E_RNA) where: Base-Base interactions energy: -576.429 where: short stacking energy: -225.889 Base-Backbone interact. energy: -0.361 local terms energy: -249.945952 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -756.177503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.177503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.950834 (E_RNA) where: Base-Base interactions energy: -511.771 where: short stacking energy: -218.746 Base-Backbone interact. energy: -0.476 local terms energy: -244.704533 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -55.978 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: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -716.689037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.689037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.854659 (E_RNA) where: Base-Base interactions energy: -472.368 where: short stacking energy: -213.336 Base-Backbone interact. energy: -1.075 local terms energy: -244.411479 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -55.581 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: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -691.356748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.356748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.428697 (E_RNA) where: Base-Base interactions energy: -459.101 where: short stacking energy: -194.272 Base-Backbone interact. energy: -1.167 local terms energy: -232.160693 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -51.672 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: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1014.117470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.117470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.915113 (E_RNA) where: Base-Base interactions energy: -713.577 where: short stacking energy: -303.064 Base-Backbone interact. energy: -0.770 local terms energy: -301.568441 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -87.684 Dist. restrs. and SS energy: 1.798 (S_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: 500 Temperature: 0.950000 Total energy: -1019.173261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.173261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.270290 (E_RNA) where: Base-Base interactions energy: -716.695 where: short stacking energy: -298.167 Base-Backbone interact. energy: -0.743 local terms energy: -303.831602 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -65.884 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -84.726 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1024.501666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.501666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.343169 (E_RNA) where: Base-Base interactions energy: -715.379 where: short stacking energy: -310.034 Base-Backbone interact. energy: 0.423 local terms energy: -311.387363 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -91.188 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -953.295550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.295550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.845563 (E_RNA) where: Base-Base interactions energy: -655.994 where: short stacking energy: -272.093 Base-Backbone interact. energy: -0.739 local terms energy: -297.112171 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -64.468 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -83.880 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -935.565945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.565945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.420399 (E_RNA) where: Base-Base interactions energy: -646.211 where: short stacking energy: -285.775 Base-Backbone interact. energy: -2.177 local terms energy: -290.032901 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -81.371 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -809.615765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.615765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.681263 (E_RNA) where: Base-Base interactions energy: -547.375 where: short stacking energy: -254.869 Base-Backbone interact. energy: 0.172 local terms energy: -265.478636 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -79.744 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -838.747326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.747326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.649943 (E_RNA) where: Base-Base interactions energy: -580.637 where: short stacking energy: -238.179 Base-Backbone interact. energy: -0.870 local terms energy: -259.142868 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -757.375709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.375709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.144884 (E_RNA) where: Base-Base interactions energy: -518.803 where: short stacking energy: -215.711 Base-Backbone interact. energy: -0.096 local terms energy: -239.245716 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -697.404673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.404673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.611758 (E_RNA) where: Base-Base interactions energy: -480.179 where: short stacking energy: -211.646 Base-Backbone interact. energy: -1.548 local terms energy: -217.884777 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: 2.207 (S_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: 500 Temperature: 1.350000 Total energy: -713.947516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.947516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.265172 (E_RNA) where: Base-Base interactions energy: -489.444 where: short stacking energy: -217.883 Base-Backbone interact. energy: -1.074 local terms energy: -223.747770 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -60.370 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: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1012.908971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.908971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.808760 (E_RNA) where: Base-Base interactions energy: -699.873 where: short stacking energy: -295.347 Base-Backbone interact. energy: -2.361 local terms energy: -312.574600 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -63.648 flat angles C4'-P-C4' energy: -67.891 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -87.151 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: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1007.781288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.781288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.678061 (E_RNA) where: Base-Base interactions energy: -701.195 where: short stacking energy: -291.211 Base-Backbone interact. energy: -1.406 local terms energy: -308.077159 where: bonds (distance) C4'-P energy: -59.421 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -93.282 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1004.825523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.825523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.332463 (E_RNA) where: Base-Base interactions energy: -698.519 where: short stacking energy: -289.280 Base-Backbone interact. energy: -1.433 local terms energy: -306.380815 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -61.556 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -87.818 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -960.942161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.942161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.496251 (E_RNA) where: Base-Base interactions energy: -659.361 where: short stacking energy: -290.878 Base-Backbone interact. energy: -4.449 local terms energy: -299.686526 where: bonds (distance) C4'-P energy: -59.359 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -82.260 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: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -934.932673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.932673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.197406 (E_RNA) where: Base-Base interactions energy: -642.863 where: short stacking energy: -268.032 Base-Backbone interact. energy: -1.689 local terms energy: -290.646120 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -66.256 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -78.910 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -876.285273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.285273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.446976 (E_RNA) where: Base-Base interactions energy: -606.398 where: short stacking energy: -254.484 Base-Backbone interact. energy: -0.639 local terms energy: -271.409582 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -78.426 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -818.927551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.927551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.083111 (E_RNA) where: Base-Base interactions energy: -547.521 where: short stacking energy: -246.715 Base-Backbone interact. energy: -1.961 local terms energy: -271.601556 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -80.387 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -780.110381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.110381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.259170 (E_RNA) where: Base-Base interactions energy: -536.866 where: short stacking energy: -229.023 Base-Backbone interact. energy: -1.912 local terms energy: -242.480669 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -61.360 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: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -704.005406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.005406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.837035 (E_RNA) where: Base-Base interactions energy: -472.183 where: short stacking energy: -202.385 Base-Backbone interact. energy: -1.096 local terms energy: -231.558691 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -52.606 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: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -673.389291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.389291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.345322 (E_RNA) where: Base-Base interactions energy: -457.618 where: short stacking energy: -201.843 Base-Backbone interact. energy: -0.269 local terms energy: -216.457738 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 42392190 moves confirmed later: 46437816 all moves confirmed: 88830006 percent of confirmed moves: 11.103751 current total energy: -986.486675 recalc. total energy: -986.486675 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 39626454 moves confirmed later: 42935212 all moves confirmed: 82561666 percent of confirmed moves: 10.320208 current total energy: -945.253635 recalc. total energy: -945.253635 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 39305554 moves confirmed later: 42325406 all moves confirmed: 81630960 percent of confirmed moves: 10.203870 current total energy: -958.309906 recalc. total energy: -958.309906 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 42598718 moves confirmed later: 46639455 all moves confirmed: 89238173 percent of confirmed moves: 11.154772 current total energy: -879.580270 recalc. total energy: -879.580270 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 50928604 moves confirmed later: 57642501 all moves confirmed: 108571105 percent of confirmed moves: 13.571388 current total energy: -874.762865 recalc. total energy: -874.762865 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 44371547 moves confirmed later: 49121777 all moves confirmed: 93493324 percent of confirmed moves: 11.686666 current total energy: -823.667836 recalc. total energy: -823.667836 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 50166393 moves confirmed later: 56693815 all moves confirmed: 106860208 percent of confirmed moves: 13.357526 current total energy: -668.061188 recalc. total energy: -668.061188 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 54225790 moves confirmed later: 62105111 all moves confirmed: 116330901 percent of confirmed moves: 14.541363 current total energy: -693.975504 recalc. total energy: -693.975504 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 59913545 moves confirmed later: 69595193 all moves confirmed: 129508738 percent of confirmed moves: 16.188592 current total energy: -565.878746 recalc. total energy: -565.878746 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 60822741 moves confirmed later: 70736069 all moves confirmed: 131558810 percent of confirmed moves: 16.444851 current total energy: -624.579726 recalc. total energy: -624.579726 out arg RESULTS//1/N21-26feaf6e_01 Time of doing 8000000 iterations: 12194.154 seconds